| Year |
Citation |
Score |
| 2021 |
Jha D, Gupta V, Ward L, Yang Z, Wolverton C, Foster I, Liao WK, Choudhary A, Agrawal A. Enabling deeper learning on big data for materials informatics applications. Scientific Reports. 11: 4244. PMID 33608599 DOI: 10.1038/s41598-021-83193-1 |
0.613 |
|
| 2020 |
Friedrich D, Byun HR, Hao S, Patel S, Wolverton C, Jang JI, Kanatzidis MG. Layered and Cubic Semiconductors AGaM'Q4 (A+ = K+, Rb+, Cs+, Tl+; M'4+ = Ge4+, Sn4+; Q2- = S2-, Se2-) and High Third-Harmonic Generation. Journal of the American Chemical Society. PMID 32933252 DOI: 10.1021/Jacs.0C08638 |
0.522 |
|
| 2020 |
Luo ZZ, Cai S, Hao S, Bailey TP, Spanopoulos I, Luo Y, Xu J, Uher C, Wolverton C, Dravid VP, Yan Q, Kanatzidis MG. Inducing Strong Valence Band Convergence to Enhance Thermoelectric Performance in PbSe with Two Chemically Independent Knobs. Angewandte Chemie (International Ed. in English). PMID 32926532 DOI: 10.1002/Anie.202011765 |
0.535 |
|
| 2020 |
Xia Y, Ozoliņš V, Wolverton C. Microscopic Mechanisms of Glasslike Lattice Thermal Transport in Cubic Cu_{12}Sb_{4}S_{13} Tetrahedrites. Physical Review Letters. 125: 085901. PMID 32909770 DOI: 10.1103/Physrevlett.125.085901 |
0.511 |
|
| 2020 |
Luo Y, Hao S, Cai S, Slade TJ, Luo ZZ, Dravid VP, Wolverton C, Yan Q, Kanatzidis MG. High Thermoelectric Performance in the New Cubic Semiconductor AgSnSbSe3 by High Entropy Engineering. Journal of the American Chemical Society. PMID 32786784 DOI: 10.1021/Jacs.0C07803 |
0.523 |
|
| 2020 |
Chang WJ, Park KY, Zhu Y, Wolverton C, Hersam MC, Weiss EA. -Doping of Quantum Dots by Lithium Ion Intercalation. Acs Applied Materials & Interfaces. PMID 32666788 DOI: 10.1021/Acsami.0C09366 |
0.485 |
|
| 2020 |
Slade TJ, Pal K, Grovogui JA, Bailey TP, Male J, Khoury JF, Zhou X, Chung DY, Snyder GJ, Uher C, Dravid VP, Wolverton C, Kanatzidis MG. Contrasting SnTe-NaSbTe and SnTe-NaBiTe Thermoelectric Alloys: High Performance Facilitated by Increased Cation Vacancies and Lattice Softening. Journal of the American Chemical Society. PMID 32628474 DOI: 10.1021/Jacs.0C05650 |
0.555 |
|
| 2020 |
Isaacs EB, Lu GM, Wolverton C. Inverse Design of Ultralow Lattice Thermal Conductivity Materials via Materials Database Screening of Lone Pair Cation Coordination Environment. The Journal of Physical Chemistry Letters. PMID 32574059 DOI: 10.1021/Acs.Jpclett.0C01077 |
0.534 |
|
| 2020 |
Xie H, Hao S, Bao J, Slade TJ, Snyder GJ, Wolverton C, Kanatzidis MG. All-inorganic halide perovskites as potential thermoelectric materials: Dynamic cation off-centering induces ultralow thermal conductivity. Journal of the American Chemical Society. PMID 32320237 DOI: 10.1021/Jacs.0C03427 |
0.514 |
|
| 2020 |
Naghavi SS, He J, Wolverton C. CeTiO-A Promising Oxide for Solar Thermochemical Hydrogen Production. Acs Applied Materials & Interfaces. PMID 32320199 DOI: 10.1021/Acsami.0C01083 |
0.531 |
|
| 2020 |
Hegde VI, Aykol M, Kirklin S, Wolverton C. The phase stability network of all inorganic materials. Science Advances. 6: eaay5606. PMID 32158942 DOI: 10.1126/Sciadv.Aay5606 |
0.506 |
|
| 2020 |
Xia Y, Pal K, He J, Ozoliņš V, Wolverton C. Particlelike Phonon Propagation Dominates Ultralow Lattice Thermal Conductivity in Crystalline Tl_{3}VSe_{4}. Physical Review Letters. 124: 065901. PMID 32109101 DOI: 10.1103/Physrevlett.124.065901 |
0.5 |
|
| 2020 |
Murthy AA, Stanev TK, Dos Reis R, Hao S, Wolverton C, Stern NP, Dravid VP. Direct Visualization of Electric Field induced Structural Dynamics in Monolayer Transition Metal Dichalcogenides. Acs Nano. PMID 32003564 DOI: 10.1021/Acsnano.9B06581 |
0.501 |
|
| 2020 |
Isaacs EB, Patel S, Wolverton C. Prediction of Li intercalation voltages in rechargeable battery cathode materials: Effects of exchange-correlation functional, van der Waals interactions, and Hubbard U Physical Review Materials. 4: 65405. DOI: 10.1103/Physrevmaterials.4.065405 |
0.545 |
|
| 2020 |
Park CW, Wolverton C. Developing an improved crystal graph convolutional neural network framework for accelerated materials discovery Physical Review Materials. 4: 63801. DOI: 10.1103/Physrevmaterials.4.063801 |
0.521 |
|
| 2020 |
Xie H, Su X, Hao S, Wolverton C, Uher C, Tang X, Kanatzidis MG. Quasilinear dispersion in electronic band structure and high Seebeck coefficient in
CuFeS2
-based thermoelectric materials Physical Review Materials. 4. DOI: 10.1103/Physrevmaterials.4.025405 |
0.508 |
|
| 2020 |
Chen D, Dai F, Hao S, Zhou G, Liu Q, Wolverton C, Zhao J, Xia Z. Crystal structure and luminescence properties of lead-free metal halides (C6H5CH2NH3)3MBr6 (M = Bi and Sb) Journal of Materials Chemistry C. 8: 7322-7329. DOI: 10.1039/D0Tc00562B |
0.477 |
|
| 2020 |
Xie H, Hao S, Cai S, Bailey TP, Uher C, Wolverton C, Dravid VP, Kanatzidis MG. Ultralow thermal conductivity in diamondoid lattices: high thermoelectric performance in chalcopyrite Cu0.8+yAg0.2In1-yTe2 Energy and Environmental Science. DOI: 10.1039/D0Ee02323J |
0.524 |
|
| 2020 |
Nshimyimana E, Hao S, Su X, Zhang C, Liu W, Yan Y, Uher C, Wolverton C, Kanatzidis MG, Tang X. Discordant nature of Cd in GeTe enhances phonon scattering and improves band convergence for high thermoelectric performance Journal of Materials Chemistry A. 8: 1193-1204. DOI: 10.1039/C9Ta10436D |
0.481 |
|
| 2020 |
Khoury JF, He J, Pfluger JE, Hadar I, Balasubramanian M, Stoumpos CC, Zu R, Gopalan V, Wolverton C, Kanatzidis MG. Ir6In32S21, a polar, metal-rich semiconducting subchalcogenide Chemical Science. 11: 870-878. DOI: 10.1039/C9Sc05609B |
0.516 |
|
| 2020 |
Cai S, Hao S, Luo Z, Li X, Hadar I, Bailey TP, Hu X, Uher C, Hu Y, Wolverton C, Dravid VP, Kanatzidis MG. Discordant nature of Cd in PbSe: off-centering and core–shell nanoscale CdSe precipitates lead to high thermoelectric performance Energy & Environmental Science. 13: 200-211. DOI: 10.1039/C9Ee03087E |
0.467 |
|
| 2020 |
He J, Yao Z, Hegde VI, Naghavi SS, Shen J, Bushick KM, Wolverton C. Computational Discovery of Stable Heteroanionic Oxychalcogenides ABXO (A, B = metals; X = S, Se, Te) and Their Potential Applications Chemistry of Materials. DOI: 10.1021/Acs.Chemmater.0C01902 |
0.482 |
|
| 2020 |
Cai S, Hao S, Luo Y, Su X, Luo Z, Hu X, Wolverton C, Dravid VP, Kanatzidis MG. Ultralow Thermal Conductivity and Thermoelectric Properties of Rb2Bi8Se13 Chemistry of Materials. 32: 3561-3569. DOI: 10.1021/Acs.Chemmater.0C00703 |
0.497 |
|
| 2020 |
Luo Y, Cai S, Hao S, Pielnhofer F, Hadar I, Luo Z, Xu J, Wolverton C, Dravid VP, Pfitzner A, Yan Q, Kanatzidis MG. High-Performance Thermoelectrics from Cellular Nanostructured Sb2Si2Te6 Joule. 4: 159-175. DOI: 10.1016/J.Joule.2019.10.010 |
0.525 |
|
| 2020 |
Naghibolashrafi N, Hegde VI, Shambhu K, Keshavarz S, Naghavi SS, Ma J, Gupta A, LeClair P, Butler W, Wolverton C, Munira K, Mazumdar D, Ghosh AW. Structural and magnetic analyses of the FexCo1−xTiSb alloy system: Fe0.5Co0.5TiSb as a prototypical half-Heusler compound Journal of Alloys and Compounds. 822: 153408. DOI: 10.1016/J.Jallcom.2019.153408 |
0.468 |
|
| 2020 |
Tepavcevic S, Zheng H, Hinks DG, Key B, Ward L, Lu Z, Stoumpos C, Ren Y, Freeland JW, Wolverton C, Phillips P, Klie R, Mitchell JF, Markovic NM. Fundamental Insights from a Single‐Crystal Sodium Iridate Battery Advanced Energy Materials. 10: 1903128. DOI: 10.1002/Aenm.201903128 |
0.691 |
|
| 2019 |
Khoury JF, Rettie AJE, Khan MA, Ghimire NJ, Robredo I, Pfluger JE, Pal K, Wolverton C, Bergara A, Jiang JS, Schoop LM, Vergniory MG, Mitchell JF, Chung DY, Kanatzidis MG. A new three-dimensional subsulfide IrInS with Dirac semimetal behavior. Journal of the American Chemical Society. PMID 31697089 DOI: 10.1021/Jacs.9B10147 |
0.535 |
|
| 2019 |
Xie H, Su X, Hao S, Zhang C, Zhang Z, Liu W, Yan Y, Wolverton C, Tang X, Kanatzidis MG. Large thermal conductivity drops in the diamondoid lattice of CuFeS2 by discordant atom doping. Journal of the American Chemical Society. PMID 31680516 DOI: 10.1021/Jacs.9B10983 |
0.54 |
|
| 2019 |
Chen D, Hao S, Zhou G, Deng C, Liu Q, Ma S, Wolverton C, Zhao J, Xia Z. Lead-Free Broadband Orange-Emitting Zero-Dimensional Hybrid (PMA)InBr with Direct Band Gap. Inorganic Chemistry. PMID 31652051 DOI: 10.1021/Acs.Inorgchem.9B02669 |
0.489 |
|
| 2019 |
Chen H, McClain R, He J, Zhang C, Olding JN, Reis RD, Bao JK, Hadar I, Spanopoulos I, Malliakas CD, He Y, Chung DY, Kwok WK, Weiss EA, Dravid VP, ... Wolverton C, et al. Antiferromagnetic Semiconductor BaFMn0.5Te with Unique Mn Ordering and Red Photoluminescence. Journal of the American Chemical Society. PMID 31589035 DOI: 10.1021/Jacs.9B09382 |
0.527 |
|
| 2019 |
Huang L, Liu M, Lin H, Xu Y, Wu J, Dravid VP, Wolverton C, Mirkin CA. Shape regulation of high-index facet nanoparticles by dealloying. Science (New York, N.Y.). 365: 1159-1163. PMID 31515391 DOI: 10.1126/Science.Aax5843 |
0.494 |
|
| 2019 |
Luo ZZ, Cai S, Hao S, Bailey TP, Su X, Spanopoulos I, Hadar I, Tan G, Luo Y, Xu J, Uher C, Wolverton C, Dravid VP, Yan Q, Kanatzidis MG. High figure of merit in Ga doped nanostructured n-type PbTe-xGeTe with midgap states. Journal of the American Chemical Society. PMID 31508945 DOI: 10.1021/Jacs.9B09249 |
0.516 |
|
| 2019 |
Xie H, Su X, Zhang X, Hao S, Bailey TP, Stoumpos CC, Douvalis AP, Hu X, Wolverton C, Dravid VP, Uher C, Tang X, Kanatzidis MG. Origin of intrinsically low thermal conductivity in talnakhite Cu17.6Fe17.6S32 thermoelectric material: correlations between lattice dynamics and thermal transport. Journal of the American Chemical Society. PMID 31203611 DOI: 10.1021/Jacs.9B05072 |
0.515 |
|
| 2019 |
Barcellos DR, Coury FG, Emery A, Sanders M, Tong J, McDaniel A, Wolverton C, Kaufman M, O'Hayre R. Phase Identification of the Layered Perovskite Ce SrMnO and Application for Solar Thermochemical Water Splitting. Inorganic Chemistry. PMID 31145593 DOI: 10.1021/Acs.Inorgchem.8B03487 |
0.53 |
|
| 2019 |
Zhang X, Hao S, Tan G, Hu X, Roth EW, Kanatzidis MG, Wolverton C, Dravid VP. Ion Beam Induced Artifacts in Lead-Based Chalcogenides. Microscopy and Microanalysis : the Official Journal of Microscopy Society of America, Microbeam Analysis Society, Microscopical Society of Canada. 1-9. PMID 31084647 DOI: 10.1017/S1431927619000503 |
0.53 |
|
| 2019 |
Aykol M, Hegde VI, Hung L, Suram S, Herring P, Wolverton C, Hummelshøj JS. Network analysis of synthesizable materials discovery. Nature Communications. 10: 2018. PMID 31043603 DOI: 10.1038/S41467-019-10030-5 |
0.504 |
|
| 2019 |
Li Q, Yao Z, Lee E, Xu Y, Thackeray MM, Wolverton C, Dravid VP, Wu J. Dynamic imaging of crystalline defects in lithium-manganese oxide electrodes during electrochemical activation to high voltage. Nature Communications. 10: 1692. PMID 30979874 DOI: 10.1038/S41467-019-09408-2 |
0.496 |
|
| 2019 |
Chen H, He J, Malliakas CD, Stoumpos CC, Rettie AJE, Bao JK, Chung DY, Kwok WK, Wolverton C, Kanatzidis MG. A Natural 2D Heterostructure [Pb3.1Sb0.9S4][AuxTe2-x] with Large Transverse Non-saturating Negative Magnetoresistance and High Electron Mobility. Journal of the American Chemical Society. PMID 30974936 DOI: 10.1021/Jacs.9B02599 |
0.494 |
|
| 2019 |
Luo ZZ, Hao S, Cai S, Bailey TP, Tan G, Luo Y, Spanopoulos I, Uher C, Wolverton C, Dravid VP, Yan Q, Kanatzidis MG. Enhancement of Thermoelectric Performance for n-type PbS through Synergy of Gap State and Fermi Level Pinning. Journal of the American Chemical Society. PMID 30916942 DOI: 10.1021/Jacs.9B01889 |
0.491 |
|
| 2019 |
Chen PC, Liu M, Du JS, Meckes B, Wang S, Lin H, Dravid VP, Wolverton C, Mirkin CA. Interface and heterostructure design in polyelemental nanoparticles. Science (New York, N.Y.). 363: 959-964. PMID 30819959 DOI: 10.1126/Science.Aav4302 |
0.496 |
|
| 2019 |
Tan G, Hao S, Cai S, Bailey TP, Luo Z, Hadar I, Uher C, Dravid VP, Wolverton C, Kanatzidis MG. All-scale Hierarchically Structured p-type PbSe Alloys with High Thermoelectric Performance Enabled by Improved Band Degeneracy. Journal of the American Chemical Society. PMID 30779557 DOI: 10.1021/Jacs.9B00967 |
0.529 |
|
| 2019 |
He J, Xia Y, Naghavi SS, Ozoliņš V, Wolverton C. Designing chemical analogs to PbTe with intrinsic high band degeneracy and low lattice thermal conductivity. Nature Communications. 10: 719. PMID 30755609 DOI: 10.1038/S41467-019-08542-1 |
0.516 |
|
| 2019 |
Tan G, Zhang X, Hao S, Chi H, Bailey TP, Su X, Uher C, Dravid VP, Wolverton C, Kanatzidis MG. Enhanced Density-of-states Effective Mass and Strained Endotaxial Nanostructures in Sb-doped Pb0.97Cd0.03Te Thermoelectric Alloys. Acs Applied Materials & Interfaces. PMID 30715833 DOI: 10.1021/Acsami.8B21524 |
0.523 |
|
| 2019 |
Xu Y, Park JH, Yao Z, Wolverton C, Razeghi M, Wu J, Dravid VP. Strain-Induced Metastable Phase Stabilization in Ga2O3 Thin Films. Acs Applied Materials & Interfaces. PMID 30628429 DOI: 10.1021/Acsami.8B17731 |
0.496 |
|
| 2019 |
Luo Z, Xu J, Wang Y, Xie T, Zhu H, Ying T, Li D, Wang L, Zeng X, Wolverton C, Ding W. Theoretical Analysis of the Galvanic Corrosion Behavior of Mg-Ge Binary Alloy Journal of the Electrochemical Society. 166: C421-C427. DOI: 10.1149/2.1061913Jes |
0.471 |
|
| 2019 |
Isaacs EB, Wolverton CM. Materials Informatics Approach to the Identification of One-Band Correlated Materials Analogous to the Cuprates Physical Review X. 9: 21042. DOI: 10.1103/Physrevx.9.021042 |
0.371 |
|
| 2019 |
Hao S, He J, Dravid VP, Kanatzidis MG, Wolverton C. Dimensionally driven crossover from semimetal to direct semiconductor in layered SbAs Physical Review Materials. 3. DOI: 10.1103/Physrevmaterials.3.106002 |
0.433 |
|
| 2019 |
Doak JW, Hao S, Kirklin S, Wolverton C. Computational prediction of nanostructured alloys with enhanced thermoelectric properties Physical Review Materials. 3. DOI: 10.1103/Physrevmaterials.3.105404 |
0.497 |
|
| 2019 |
Pal K, Xia Y, He J, Wolverton C. High thermoelectric performance in
BaAgYTe3
via low lattice thermal conductivity induced by bonding heterogeneity Physical Review Materials. 3. DOI: 10.1103/Physrevmaterials.3.085402 |
0.482 |
|
| 2019 |
Amsler M, Ward L, Hegde VI, Goesten MG, Yi X, Wolverton C. Ternary mixed-anion semiconductors with tunable band gaps from machine-learning and crystal structure prediction Physical Review Materials. 3. DOI: 10.1103/Physrevmaterials.3.035404 |
0.727 |
|
| 2019 |
Aykol M, Kim S, Hegde VI, Kirklin S, Wolverton C. Computational evaluation of new lithium-3 garnets for lithium-ion battery applications as anodes, cathodes, and solid-state electrolytes Physical Review Materials. 3. DOI: 10.1103/Physrevmaterials.3.025402 |
0.474 |
|
| 2019 |
Isaacs EB, Wolverton CM. Remarkable thermoelectric performance in BaPdS2 via pudding-mold band structure, band convergence, and ultralow lattice thermal conductivity Physical Review Materials. 3: 15403. DOI: 10.1103/Physrevmaterials.3.015403 |
0.36 |
|
| 2019 |
Xia Y, Park J, Ozoliņš V, Wolverton C. Leveraging electron-phonon interaction to enhance the thermoelectric power factor in graphene-like semimetals Physical Review B. 100. DOI: 10.1103/Physrevb.100.201401 |
0.488 |
|
| 2019 |
Li Y, Murthy AA, DiStefano JG, Jung HJ, Hao S, Villa CJ, Wolverton C, Chen X, Dravid VP. MoS2-capped CuxS nanocrystals: a new heterostructured geometry of transition metal dichalcogenides for broadband optoelectronics Materials Horizons. 6: 587-594. DOI: 10.1039/C8Mh00809D |
0.495 |
|
| 2019 |
Tu Q, Spanopoulos I, Hao S, Wolverton C, Kanatzidis MG, Shekhawat GS, Dravid VP. Probing Strain-Induced Band Gap Modulation in 2D Hybrid Organic–Inorganic Perovskites Acs Energy Letters. 4: 796-802. DOI: 10.1021/Acsenergylett.9B00120 |
0.461 |
|
| 2019 |
Hua X, Hegde VI, Wolverton C. Phase Stability and Ordering in Rock Salt-Based Thermoelectrics: NaSbX2, AgSbX2, and Their Alloys with PbX and SnX (X = S, Se, Te) Chemistry of Materials. 31: 9445-9452. DOI: 10.1021/Acs.Chemmater.9B03318 |
0.537 |
|
| 2019 |
Pal K, Xia Y, He J, Wolverton C. Intrinsically Low Lattice Thermal Conductivity Derived from Rattler Cations in an AMM′Q3 Family of Chalcogenides Chemistry of Materials. 31: 8734-8741. DOI: 10.1021/Acs.Chemmater.9B02484 |
0.527 |
|
| 2019 |
Luo Z, Cai S, Hao S, Bailey TP, Hu X, Hanus R, Ma R, Tan G, Chica DG, Snyder GJ, Uher C, Wolverton C, Dravid VP, Yan Q, Kanatzidis MG. Ultralow Thermal Conductivity and High-Temperature Thermoelectric Performance in n-Type K2.5Bi8.5Se14 Chemistry of Materials. 31: 5943-5952. DOI: 10.1021/Acs.Chemmater.9B02327 |
0.517 |
|
| 2019 |
Isaacs EB, Wolverton C. Electronic Structure and Phase Stability of Yb-FilledCoSb 3 Skutterudite Thermoelectrics from First-Principles Chemistry of Materials. 31: 6154-6162. DOI: 10.1021/Acs.Chemmater.9B01630 |
0.502 |
|
| 2019 |
Hao S, Ward L, Luo Z, Ozolins V, Dravid VP, Kanatzidis MG, Wolverton C. Design Strategy for High-Performance Thermoelectric Materials: The Prediction of Electron-Doped KZrCuSe3 Chemistry of Materials. 31: 3018-3024. DOI: 10.1021/Acs.Chemmater.9B00840 |
0.737 |
|
| 2019 |
Zhao J, Hao S, Islam SM, Chen H, Tan G, Ma S, Wolverton C, Kanatzidis MG. Six Quaternary Chalcogenides of the Pavonite Homologous Series with Ultralow Lattice Thermal Conductivity Chemistry of Materials. 31: 3430-3439. DOI: 10.1021/Acs.Chemmater.9B00585 |
0.485 |
|
| 2019 |
Li L, Castro FC, Park JS, Li H, Lee E, Boyko TD, Freeland JW, Yao Z, Fister TT, Vinson J, Shirley EL, Wolverton C, Cabana J, Dravid VP, Thackeray MM, et al. Probing Electrochemically Induced Structural Evolution and Oxygen Redox Reactions in Layered Lithium Iridate Chemistry of Materials. 31: 4341-4352. DOI: 10.1021/Acs.Chemmater.8B04591 |
0.495 |
|
| 2019 |
Kim K, Zhou B, Wolverton C. Interfacial stability of θ′/Al in Al-Cu alloys Scripta Materialia. 159: 99-103. DOI: 10.1016/J.Scriptamat.2018.09.018 |
0.499 |
|
| 2019 |
Nie G, Li W, Guo J, Yamamoto A, Kimura K, Zhang X, Isaacs EB, Dravid V, Wolverton C, Kanatzidis MG, Priya S. High performance thermoelectric module through isotype bulk heterojunction engineering of skutterudite materials Nano Energy. 66: 104193. DOI: 10.1016/J.Nanoen.2019.104193 |
0.518 |
|
| 2019 |
Fu M, Yao Z, Ma X, Dong H, Sun K, Hwang S, Hu E, Gan H, Yao Y, Stach EA, Wolverton C, Su D. Expanded lithiation of titanium disulfide: Reaction kinetics of multi-step conversion reaction Nano Energy. 63: 103882. DOI: 10.1016/J.Nanoen.2019.103882 |
0.5 |
|
| 2019 |
Hanson ED, Lilley LM, Cain JD, Hao S, Palacios E, Aydin K, Wolverton C, Meade T, Dravid VP. Phase engineering and optical properties of 2D MoSe2: Promise and pitfalls Materials Chemistry and Physics. 225: 219-226. DOI: 10.1016/J.Matchemphys.2018.11.069 |
0.512 |
|
| 2019 |
Anand S, Wood M, Xia Y, Wolverton C, Snyder GJ. Double Half-Heuslers Joule. 3: 1226-1238. DOI: 10.1016/J.Joule.2019.04.003 |
0.518 |
|
| 2019 |
Wang M, Li Y, Fang J, Villa CJ, Xu Y, Hao S, Li J, Liu Y, Wolverton C, Chen X, Dravid VP, Lai Y. Superior Oxygen Reduction Reaction on Phosphorus‐Doped Carbon Dot/Graphene Aerogel for All‐Solid‐State Flexible Al–Air Batteries Advanced Energy Materials. 10: 1902736. DOI: 10.1002/Aenm.201902736 |
0.436 |
|
| 2019 |
Slade TJ, Bailey TP, Grovogui JA, Hua X, Zhang X, Kuo JJ, Hadar I, Snyder GJ, Wolverton C, Dravid VP, Uher C, Kanatzidis MG. High Thermoelectric Performance in PbSe–NaSbSe
2
Alloys from Valence Band Convergence and Low Thermal Conductivity Advanced Energy Materials. 9: 1901377. DOI: 10.1002/Aenm.201901377 |
0.505 |
|
| 2019 |
Yao Z, Hegde VI, Aspuru-Guzik A, Wolverton C. Discovery of Calcium-Metal Alloy Anodes for Reversible Ca-Ion Batteries Advanced Energy Materials. 9: 1802994. DOI: 10.1002/Aenm.201802994 |
0.469 |
|
| 2018 |
Li J, Zhou Y, Hao S, Zhang T, Wolverton C, Zhao J, Zhao LD. Thermoelectric Material SnPbBiS: The L Member of Lillianite Homologous Series with Low Lattice Thermal Conductivity. Inorganic Chemistry. PMID 30596247 DOI: 10.1021/Acs.Inorgchem.8B02899 |
0.526 |
|
| 2018 |
Nakhanivej P, Yu X, Park SK, Kim S, Hong JY, Kim HJ, Lee W, Hwang JY, Yang JE, Wolverton C, Kong J, Chhowalla M, Park HS. Revealing molecular-level surface redox sites of controllably oxidized black phosphorus nanosheets. Nature Materials. PMID 30531848 DOI: 10.1038/S41563-018-0230-2 |
0.479 |
|
| 2018 |
Jha D, Ward L, Paul A, Liao WK, Choudhary A, Wolverton C, Agrawal A. ElemNet: Deep Learning the Chemistry of Materials From Only Elemental Composition. Scientific Reports. 8: 17593. PMID 30514926 DOI: 10.1038/S41598-018-35934-Y |
0.704 |
|
| 2018 |
Hodges JM, Hao S, Grovogui JA, Zhang X, Bailey TP, Li X, Gan Z, Hu YY, Uher C, Dravid VP, Wolverton C, Kanatzidis MG. Chemical Insights into PbSe-x%HgSe: High Power Factor and Improved Thermoelectric Performance by Alloying with Discordant Atoms. Journal of the American Chemical Society. PMID 30461275 DOI: 10.1021/Jacs.8B11050 |
0.534 |
|
| 2018 |
Kim S, Yao Z, Lim JM, Hersam MC, Wolverton C, Dravid VP, He K. Atomic-Scale Observation of Electrochemically Reversible Phase Transformations in SnSe Single Crystals. Advanced Materials (Deerfield Beach, Fla.). e1804925. PMID 30368925 DOI: 10.1002/Adma.201804925 |
0.554 |
|
| 2018 |
Li Y, Majewski MB, Islam SM, Hao S, Murthy AA, DiStefano JG, Hanson ED, Xu Y, Wolverton C, Kanatzidis MG, Wasielewski MR, Chen X, Dravid VP. Morphological Engineering of Winged Au@MoS2 Heterostructures for Electrocatalytic Hydrogen Evolution. Nano Letters. PMID 30296380 DOI: 10.1021/Acs.Nanolett.8B03109 |
0.46 |
|
| 2018 |
Li Y, Hao S, DiStefano JG, Murthy AA, Hanson ED, Xu Y, Wolverton C, Chen X, Dravid VP. Site-Specific Positioning and Patterning of MoS2 Monolayers - The Role of Au Seeding. Acs Nano. PMID 30125491 DOI: 10.1021/Acsnano.8B02409 |
0.482 |
|
| 2018 |
Zhao J, Hao S, Islam SM, Chen H, Ma S, Wolverton C, Kanatzidis MG. Quaternary Chalcogenide Semiconductors with 2D Structures: RbZnBiSe and CsCdBiTe. Inorganic Chemistry. PMID 30009600 DOI: 10.1021/Acs.Inorgchem.8B01383 |
0.524 |
|
| 2018 |
Li Q, Xu Y, Yao Z, Kang J, Liu X, Wolverton C, Hersam MC, Wu J, Dravid VP. Revealing the Effects of Electrode Crystallographic Orientation on Battery Electrochemistry via the Anisotropic Lithiation and Sodiation of ReS2. Acs Nano. PMID 29986135 DOI: 10.1021/Acsnano.8B02203 |
0.51 |
|
| 2018 |
Tu Q, Spanopoulos I, Hao S, Wolverton C, Kanatzidis MG, Shekhawat GS, Dravid VP. Out-of-Plane Mechanical Properties of 2D Hybrid Organic-Inorganic Perovskites by Nanoindentation. Acs Applied Materials & Interfaces. PMID 29882400 DOI: 10.1021/Acsami.8B05138 |
0.476 |
|
| 2018 |
Slade TJ, Grovogui JA, Hao S, Bailey TP, Ma R, Hua X, Guéguen A, Uher C, Wolverton C, Dravid VP, Kanatzidis MG. Absence of Nanostructuring in NaPb SbTe : Solid Solutions with High Thermoelectric Performance in the Intermediate Temperature Regime. Journal of the American Chemical Society. PMID 29799729 DOI: 10.1021/Jacs.8B04193 |
0.515 |
|
| 2018 |
Yao Z, Kim S, He J, Hegde VI, Wolverton C. Interplay of cation and anion redox in LiMnO cathode material and prediction of improved Li(Mn,M)O electrodes for Li-ion batteries. Science Advances. 4: eaao6754. PMID 29795779 DOI: 10.1126/Sciadv.Aao6754 |
0.558 |
|
| 2018 |
Murthy AA, Stanev TK, Cain JD, Hao S, LaMountain T, Kim SK, Speiser NA, Watanabe K, Taniguchi T, Wolverton C, Stern NP, Dravid VP. Intrinsic transport in 2D heterostructures mediated through h-BN tunneling contacts. Nano Letters. PMID 29678116 DOI: 10.1021/Acs.Nanolett.8B00444 |
0.485 |
|
| 2018 |
Ren F, Ward L, Williams T, Laws KJ, Wolverton C, Hattrick-Simpers J, Mehta A. Accelerated discovery of metallic glasses through iteration of machine learning and high-throughput experiments. Science Advances. 4: eaaq1566. PMID 29662953 DOI: 10.1126/Sciadv.Aaq1566 |
0.719 |
|
| 2018 |
Kim S, Hegde VI, Yao Z, Lu Z, Amsler M, He J, Hao S, Croy JR, Lee E, Thackeray MM, Wolverton C. First-principles Study of Lithium Cobalt Spinel Oxides: Correlating Structure and Electrochemistry. Acs Applied Materials & Interfaces. PMID 29616800 DOI: 10.1021/Acsami.8B00394 |
0.542 |
|
| 2018 |
Hwang S, Yao Z, Zhang L, Fu M, He K, Mai L, Wolverton C, Su D. Multi-Step Lithiation of Tin Sulfide: An Investigation Using In Situ Electron Microscopy. Acs Nano. PMID 29613765 DOI: 10.1021/Acsnano.8B00758 |
0.508 |
|
| 2018 |
Huang L, Chen PC, Liu M, Fu X, Gordiichuk P, Yu Y, Wolverton C, Kang Y, Mirkin CA. Catalyst design by scanning probe block copolymer lithography. Proceedings of the National Academy of Sciences of the United States of America. PMID 29572429 DOI: 10.1073/Pnas.1800884115 |
0.498 |
|
| 2018 |
Khoury JF, Hao S, Stoumpos CC, Yao Z, Malliakas CD, Aydemir U, Slade TJ, Snyder GJ, Wolverton C, Kanatzidis MG. Quaternary Pavonites A1+xSn2-xBi5+xS10 (A+ = Li+, Na+): Site Occupancy Disorder Defines Electronic Structure. Inorganic Chemistry. PMID 29411610 DOI: 10.1021/Acs.Inorgchem.7B03091 |
0.537 |
|
| 2018 |
Zheng Z, Su X, Deng R, Stoumpos CC, Xie H, Liu W, Yan Y, Hao S, Uher C, Wolverton C, Kanatzidis MG, Tang X. Rhombohedral to Cubic Conversion of GeTe via MnTe alloying Leads to Ultralow Thermal Conductivity, Electronic Band Convergence and High Thermoelectric Performance. Journal of the American Chemical Society. PMID 29350916 DOI: 10.1021/Jacs.7B13611 |
0.554 |
|
| 2018 |
Tanaka I, Rajan K, Wolverton C. Data-centric science for materials innovation Mrs Bulletin. 43: 659-663. DOI: 10.1557/Mrs.2018.205 |
0.451 |
|
| 2018 |
Amsler M, Hegde VI, Jacobsen SD, Wolverton C. Exploring the High-Pressure Materials Genome Physical Review X. 8. DOI: 10.1103/Physrevx.8.041021 |
0.53 |
|
| 2018 |
Kim K, Ward L, He J, Krishna A, Agrawal A, Wolverton C. Machine-learning-accelerated high-throughput materials screening: Discovery of novel quaternary Heusler compounds Physical Review Materials. 2. DOI: 10.1103/Physrevmaterials.2.123801 |
0.69 |
|
| 2018 |
Hua X, Hao S, Wolverton C. First-principles study of vibrational entropy effects on the PbTe-SrTe phase diagram Physical Review Materials. 2. DOI: 10.1103/Physrevmaterials.2.095402 |
0.46 |
|
| 2018 |
Yao Z, Kim S, Michel K, Zhang Y, Aykol M, Wolverton C. Stability and conductivity of cation- and anion-substituted
LiBH4
-based solid-state electrolytes Physical Review Materials. 2. DOI: 10.1103/Physrevmaterials.2.065402 |
0.482 |
|
| 2018 |
Isaacs EB, Wolverton CM. Performance of the strongly constrained and appropriately normed density functional for solid-state materials Physical Review Materials. 2: 63801. DOI: 10.1103/Physrevmaterials.2.063801 |
0.369 |
|
| 2018 |
Balachandran PV, Emery AA, Gubernatis JE, Lookman T, Wolverton C, Zunger A. Predictions of new
ABO3
perovskite compounds by combining machine learning and density functional theory Physical Review Materials. 2. DOI: 10.1103/Physrevmaterials.2.043802 |
0.468 |
|
| 2018 |
Pöhls J, Luo Z, Aydemir U, Sun J, Hao S, He J, Hill IG, Hautier G, Jain A, Zeng X, Wolverton C, Snyder GJ, Zhu H, White MA. First-principles calculations and experimental studies of XYZ2 thermoelectric compounds: detailed analysis of van der Waals interactions Journal of Materials Chemistry A. 6: 19502-19519. DOI: 10.1039/C8Ta06470A |
0.483 |
|
| 2018 |
You Y, Su X, Hao S, Liu W, Yan Y, Zhang T, Zhang M, Wolverton C, Kanatzidis MG, Tang X. Ni and Se co-doping increases the power factor and thermoelectric performance of CoSbS Journal of Materials Chemistry A. 6: 15123-15131. DOI: 10.1039/C8Ta05572F |
0.489 |
|
| 2018 |
Luo Z, Hao S, Zhang X, Hua X, Cai S, Tan G, Bailey TP, Ma R, Uher C, Wolverton C, Dravid VP, Yan Q, Kanatzidis MG. Soft phonon modes from off-center Ge atoms lead to ultralow thermal conductivity and superior thermoelectric performance in n-type PbSe–GeSe Energy & Environmental Science. 11: 3220-3230. DOI: 10.1039/C8Ee01755G |
0.48 |
|
| 2018 |
Anand S, Xia K, I. Hegde V, Aydemir U, Kocevski V, Zhu T, Wolverton C, Snyder GJ. A valence balanced rule for discovery of 18-electron half-Heuslers with defects Energy & Environmental Science. 11: 1480-1488. DOI: 10.1039/C8Ee00306H |
0.483 |
|
| 2018 |
Deng R, Su X, Hao S, Zheng Z, Zhang M, Xie H, Liu W, Yan Y, Wolverton C, Uher C, Kanatzidis MG, Tang X. High thermoelectric performance in Bi0.46Sb1.54Te3 nanostructured with ZnTe Energy & Environmental Science. 11: 1520-1535. DOI: 10.1039/C8Ee00290H |
0.498 |
|
| 2018 |
Sarkar S, Zhang X, Hao S, Hua X, Bailey TP, Uher C, Wolverton C, Dravid VP, Kanatzidis MG. Dual Alloying Strategy to Achieve a High Thermoelectric Figure of Merit and Lattice Hardening in p-Type Nanostructured PbTe Acs Energy Letters. 3: 2593-2601. DOI: 10.1021/Acsenergylett.8B01684 |
0.536 |
|
| 2018 |
Tan G, Hao S, Hanus RC, Zhang X, Anand S, Bailey TP, Rettie AJE, Su X, Uher C, Dravid VP, Snyder GJ, Wolverton C, Kanatzidis MG. High Thermoelectric Performance in SnTe–AgSbTe2 Alloys from Lattice Softening, Giant Phonon–Vacancy Scattering, and Valence Band Convergence Acs Energy Letters. 3: 705-712. DOI: 10.1021/Acsenergylett.8B00137 |
0.545 |
|
| 2018 |
Pal K, He J, Wolverton C. Bonding Hierarchy Gives Rise to High Thermoelectric Performance in Layered Zintl Compound BaAu2P4 Chemistry of Materials. 30: 7760-7768. DOI: 10.1021/Acs.Chemmater.8B03130 |
0.534 |
|
| 2018 |
Kang J, Balla I, Liu X, Bergeron H, Kim S, Wolverton C, Hersam MC. Selective Transfer of Rotationally Commensurate MoS2 from an Epitaxially Grown van der Waals Heterostructure Chemistry of Materials. 30: 8495-8500. DOI: 10.1021/Acs.Chemmater.8B03128 |
0.493 |
|
| 2018 |
Naghavi SS, He J, Xia Y, Wolverton C. Pd2Se3Monolayer: A Promising Two-Dimensional Thermoelectric Material with Ultralow Lattice Thermal Conductivity and High Power Factor Chemistry of Materials. 30: 5639-5647. DOI: 10.1021/Acs.Chemmater.8B01914 |
0.54 |
|
| 2018 |
DiStefano JG, Li Y, Jung HJ, Hao S, Murthy AA, Zhang X, Wolverton C, Dravid VP. Nanoparticle@MoS2 Core–Shell Architecture: Role of the Core Material Chemistry of Materials. 30: 4675-4682. DOI: 10.1021/Acs.Chemmater.8B01333 |
0.51 |
|
| 2018 |
He J, Naghavi SS, Hegde VI, Amsler M, Wolverton C. Designing and Discovering a New Family of Semiconducting Quaternary Heusler Compounds Based on the 18-Electron Rule Chemistry of Materials. 30: 4978-4985. DOI: 10.1021/Acs.Chemmater.8B01096 |
0.524 |
|
| 2018 |
Isaacs EB, Wolverton C. Inverse Band Structure Design via Materials Database Screening: Application to Square Planar Thermoelectrics Chemistry of Materials. 30: 1540-1546. DOI: 10.1021/Acs.Chemmater.7B04496 |
0.527 |
|
| 2018 |
Snydacker DH, Hegde VI, Aykol M, Wolverton C. Computational Discovery of Li–M–O Ion Exchange Materials for Lithium Extraction from Brines Chemistry of Materials. 30: 6961-6968. DOI: 10.1021/Acs.Chemmater.7B03509 |
0.51 |
|
| 2018 |
Hwang S, Yao Z, Zhang L, Fu M, He K, Mai L, Wolverton C, Su D. In-situ Investigation of Multi-Step Lithiation of Tin Sulfide Microscopy and Microanalysis. 24: 1864-1865. DOI: 10.1017/S1431927618009807 |
0.43 |
|
| 2018 |
Wu J, Li Q, Xu Y, Yao Z, Kang J, Liu X, Wolverton C, Hersam MC, Dravid VP. Anisotropic Lithiation and Sodiation of ReS2 Studied by In-situ TEM Microscopy and Microanalysis. 24: 1570-1571. DOI: 10.1017/S1431927618008334 |
0.455 |
|
| 2018 |
Li Q, Wu J, Yao Z, Xu Y, Thackeray MM, Wolverton C, Dravid VP. Dynamic imaging of metastable reaction pathways in lithiated cobalt oxide electrodes Nano Energy. 44: 15-22. DOI: 10.1016/J.Nanoen.2017.11.052 |
0.531 |
|
| 2018 |
Ward L, O'Keeffe SC, Stevick J, Jelbert GR, Aykol M, Wolverton C. A machine learning approach for engineering bulk metallic glass alloys Acta Materialia. 159: 102-111. DOI: 10.1016/J.Actamat.2018.08.002 |
0.725 |
|
| 2018 |
Wang D, Amsler M, Hegde VI, Saal JE, Issa A, Zhou B, Zeng X, Wolverton C. Crystal structure, energetics, and phase stability of strengthening precipitates in Mg alloys: A first-principles study Acta Materialia. 158: 65-78. DOI: 10.1016/J.Actamat.2018.07.041 |
0.559 |
|
| 2018 |
Kim K, Bobel A, Brajuskovic V, Zhou B, Walker M, Olson G, Wolverton C. Energetics of native defects, solute partitioning, and interfacial energy of Q precipitate in Al-Cu-Mg-Si alloys Acta Materialia. 154: 207-219. DOI: 10.1016/J.Actamat.2018.05.031 |
0.546 |
|
| 2018 |
Kim K, Zhou B, Wolverton C. First-principles study of crystal structure and stability of T1 precipitates in Al-Li-Cu alloys Acta Materialia. 145: 337-346. DOI: 10.1016/J.Actamat.2017.12.013 |
0.55 |
|
| 2018 |
Luo Y, Cai S, Hua X, Chen H, Liang Q, Du C, Zheng Y, Shen J, Xu J, Wolverton C, Dravid VP, Yan Q, Kanatzidis MG. High Thermoelectric Performance in Polycrystalline SnSe Via Dual-Doping with Ag/Na and Nanostructuring With Ag8
SnSe6 Advanced Energy Materials. 9: 1803072. DOI: 10.1002/Aenm.201803072 |
0.504 |
|
| 2018 |
Anand S, Xia K, Zhu T, Wolverton C, Snyder GJ. Temperature Dependent n-Type Self Doping in Nominally 19-Electron Half-Heusler Thermoelectric Materials Advanced Energy Materials. 8: 1801409. DOI: 10.1002/Aenm.201801409 |
0.475 |
|
| 2018 |
Su X, Hao S, Bailey TP, Wang S, Hadar I, Tan G, Song T, Zhang Q, Uher C, Wolverton C, Tang X, Kanatzidis MG. Weak Electron Phonon Coupling and Deep Level Impurity for High Thermoelectric Performance Pb1−
x
Ga
x
Te Advanced Energy Materials. 8: 1800659. DOI: 10.1002/Aenm.201800659 |
0.456 |
|
| 2018 |
Kim S, Yao Z, Lim J, Hersam MC, Wolverton C, Dravid VP, He K. Lithium-Ion Batteries: Atomic-Scale Observation of Electrochemically Reversible Phase Transformations in SnSe2
Single Crystals (Adv. Mater. 51/2018) Advanced Materials. 30: 1870393. DOI: 10.1002/Adma.201870393 |
0.487 |
|
| 2018 |
Su X, Zhao N, Hao S, Stoumpos CC, Liu M, Chen H, Xie H, Zhang Q, Wolverton C, Tang X, Kanatzidis MG. High Thermoelectric Performance in the Wide Band‐Gap AgGa
1‐
x
Te
2
Compounds: Directional Negative Thermal Expansion and Intrinsically Low Thermal Conductivity Advanced Functional Materials. 29: 1806534. DOI: 10.1002/Adfm.201806534 |
0.475 |
|
| 2018 |
Luo Z, Zhang X, Hua X, Tan G, Bailey TP, Xu J, Uher C, Wolverton C, Dravid VP, Yan Q, Kanatzidis MG. High Thermoelectric Performance in Supersaturated Solid Solutions and Nanostructured n-Type PbTe-GeTe Advanced Functional Materials. 28: 1801617. DOI: 10.1002/Adfm.201801617 |
0.454 |
|
| 2018 |
Li Y, Moy EC, Murthy AA, Hao S, Cain JD, Hanson ED, DiStefano JG, Chae WH, Li Q, Wolverton C, Chen X, Dravid VP. Large-Scale Fabrication of MoS2
Ribbons and Their Light-Induced Electronic/Thermal Properties: Dichotomies in the Structural and Defect Engineering Advanced Functional Materials. 28: 1704863. DOI: 10.1002/Adfm.201704863 |
0.473 |
|
| 2017 |
Liu H, Li Q, Yao Z, Li L, Li Y, Wolverton C, Hersam MC, Wu J, Dravid VP. Origin of Fracture-Resistance to Large Volume Change in Cu-Substituted Co3 O4 Electrodes. Advanced Materials (Deerfield Beach, Fla.). PMID 29210479 DOI: 10.1002/Adma.201704851 |
0.491 |
|
| 2017 |
Emery AA, Wolverton C. High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites. Scientific Data. 4: 170153. PMID 29039848 DOI: 10.1038/Sdata.2017.153 |
0.559 |
|
| 2017 |
Powderly KM, Clarke SM, Amsler M, Wolverton C, Malliakas CD, Meng Y, Jacobsen SD, Freedman DE. High-pressure discovery of β-NiBi. Chemical Communications (Cambridge, England). PMID 28959808 DOI: 10.1039/C7Cc06471C |
0.468 |
|
| 2017 |
Naghavi SS, Emery AA, Hansen HA, Zhou F, Ozolins V, Wolverton C. Giant onsite electronic entropy enhances the performance of ceria for water splitting. Nature Communications. 8: 285. PMID 28819153 DOI: 10.1038/S41467-017-00381-2 |
0.489 |
|
| 2017 |
Zhao J, Islam SM, Hao S, Tan G, Stoumpos CC, Wolverton C, Chen H, Luo Z, Li R, Kanatzidis MG. Homologous 2D Chalcogenides Cs-Ag-Bi-Q (Q = S, Se) with Ion-exchange Properties. Journal of the American Chemical Society. PMID 28806875 DOI: 10.1021/Jacs.7B06373 |
0.453 |
|
| 2017 |
He K, Yao Z, Hwang S, Li N, Sun K, Gan H, Du Y, Zhang H, Wolverton C, Su D. Kinetically-Driven Phase Transformation during Lithiation in Copper Sulfide Nanoflakes. Nano Letters. PMID 28800243 DOI: 10.1021/Acs.Nanolett.7B02694 |
0.531 |
|
| 2017 |
Amsler M, Naghavi SS, Wolverton C. Prediction of superconducting iron-bismuth intermetallic compounds at high pressure. Chemical Science. 8: 2226-2234. PMID 28507678 DOI: 10.1039/C6Sc04683E |
0.496 |
|
| 2017 |
Tan G, Hao S, Zhao J, Wolverton C, Kanatzidis MG. High Thermoelectric Performance in Electron-doped AgBi3S5 with Ultralow Thermal Conductivity. Journal of the American Chemical Society. PMID 28418258 DOI: 10.1021/Jacs.7B02399 |
0.518 |
|
| 2017 |
Chen KS, Xu R, Luu NS, Secor EB, Hamamoto K, Li Q, Kim S, Sangwan VK, Balla I, Guiney LM, Seo JT, Yu X, Liu W, Wu J, Wolverton C, et al. Comprehensive Enhancement of Nanostructured Lithium-Ion Battery Cathode Materials via Conformal Graphene Dispersion. Nano Letters. PMID 28240911 DOI: 10.1021/Acs.Nanolett.7B00274 |
0.51 |
|
| 2017 |
Snydacker DH, Hegde VI, Wolverton C. Electrochemically Stable Coating Materials for Li, Na, and Mg Metal Anodes in Durable High Energy Batteries Journal of the Electrochemical Society. 164: A3582-A3589. DOI: 10.1149/2.0371714Jes |
0.511 |
|
| 2017 |
Ward L, Michel K, Wolverton C. Automated crystal structure solution from powder diffraction data: Validation of the first-principles-assisted structure solution method Physical Review Materials. 1. DOI: 10.1103/Physrevmaterials.1.063802 |
0.69 |
|
| 2017 |
Ward L, Liu R, Krishna A, Hegde VI, Agrawal A, Choudhary A, Wolverton C. Including crystal structure attributes in machine learning models of formation energies via Voronoi tessellations Physical Review B. 96. DOI: 10.1103/Physrevb.96.024104 |
0.697 |
|
| 2017 |
Aykol M, Doak JW, Wolverton C. Phosphorus allotropes: Stability of black versus red phosphorus re-examined by means of the van der Waals inclusive density functional method Physical Review B. 95. DOI: 10.1103/Physrevb.95.214115 |
0.46 |
|
| 2017 |
Ma J, Hegde VI, Munira K, Xie Y, Keshavarz S, Mildebrath DT, Wolverton C, Ghosh AW, Butler WH. Computational investigation of half-Heusler compounds for spintronics applications Physical Review B. 95. DOI: 10.1103/Physrevb.95.024411 |
0.561 |
|
| 2017 |
Snydacker DH, Wolverton C. Oxygen evolution from olivine
Mn1−xMxPO4
(M=Fe,Ni,Al,Mg)
delithiated cathode materials Physical Review B. 95. DOI: 10.1103/Physrevb.95.024102 |
0.477 |
|
| 2017 |
Kim S, Aykol M, Hegde VI, Lu Z, Kirklin S, Croy JR, Thackeray MM, Wolverton C. Material design of high-capacity Li-rich layered-oxide electrodes: Li2MnO3 and beyond Energy & Environmental Science. 10: 2201-2211. DOI: 10.1039/C7Ee01782K |
0.51 |
|
| 2017 |
Zhan C, Yao Z, Lu J, Ma L, Maroni VA, Li L, Lee E, Alp EE, Wu T, Wen J, Ren Y, Johnson C, Thackeray MM, Chan MKY, Wolverton C, et al. Enabling the high capacity of lithium-rich anti-fluorite lithium iron oxide by simultaneous anionic and cationic redox Nature Energy. 2: 963-971. DOI: 10.1038/S41560-017-0043-6 |
0.483 |
|
| 2017 |
Amsler M, Yao Z, Wolverton C. Cubine, a Quasi Two-Dimensional Copper–Bismuth Nanosheet Chemistry of Materials. 29: 9819-9828. DOI: 10.1021/Acs.Chemmater.7B03997 |
0.522 |
|
| 2017 |
Kocevski V, Wolverton C. Designing High-Efficiency Nanostructured Two-Phase Heusler Thermoelectrics Chemistry of Materials. 29: 9386-9398. DOI: 10.1021/Acs.Chemmater.7B03379 |
0.519 |
|
| 2017 |
Zhao J, Islam SM, Hao S, Tan G, Su X, Chen H, Lin W, Li R, Wolverton C, Kanatzidis MG. Semiconducting Pavonites CdMBi4Se8 (M = Sn and Pb) and Their Thermoelectric Properties Chemistry of Materials. 29: 8494-8503. DOI: 10.1021/Acs.Chemmater.7B03328 |
0.515 |
|
| 2017 |
Yao Z, Kim S, Aykol M, Li Q, Wu J, He J, Wolverton C. Revealing the Conversion Mechanism of Transition Metal Oxide Electrodes during Lithiation from First-Principles Chemistry of Materials. 29: 9011-9022. DOI: 10.1021/Acs.Chemmater.7B02058 |
0.517 |
|
| 2017 |
Clarke SM, Amsler M, Walsh JPS, Yu T, Wang Y, Meng Y, Jacobsen SD, Wolverton C, Freedman DE. Creating Binary Cu–Bi Compounds via High-Pressure Synthesis: A Combined Experimental and Theoretical Study Chemistry of Materials. 29: 5276-5285. DOI: 10.1021/Acs.Chemmater.7B01418 |
0.53 |
|
| 2017 |
Zhao J, Islam SM, Tan G, Hao S, Wolverton C, Li RK, Kanatzidis MG. The New Semiconductor Cs4Cu3Bi9S17 Chemistry of Materials. 29: 1744-1751. DOI: 10.1021/Acs.Chemmater.6B05298 |
0.516 |
|
| 2017 |
Xu S, Jacobs R, Wolverton C, Kuech T, Morgan D. Nanoscale Voltage Enhancement at Cathode Interfaces in Li-Ion Batteries Chemistry of Materials. 29: 1218-1229. DOI: 10.1021/Acs.Chemmater.6B04590 |
0.516 |
|
| 2017 |
Zeier WG, Anand S, Huang L, He R, Zhang H, Ren Z, Wolverton C, Snyder GJ. Using the 18-Electron Rule To Understand the Nominal 19-Electron Half-Heusler NbCoSb with Nb Vacancies Chemistry of Materials. 29: 1210-1217. DOI: 10.1021/Acs.Chemmater.6B04583 |
0.513 |
|
| 2017 |
He J, Hao S, Xia Y, Naghavi SS, Ozoliņš V, Wolverton C. Bi2PdO4: A Promising Thermoelectric Oxide with High Power Factor and Low Lattice Thermal Conductivity Chemistry of Materials. 29: 2529-2534. DOI: 10.1021/Acs.Chemmater.6B04230 |
0.534 |
|
| 2017 |
Wu J, Li Q, Yao Z, Mitra S, Hao S, Subhra Sahu T, Li Y, Wolverton CM, Dravid VP. In-situ Electron Diffraction Studies of Sodium Electrochemistry in MoS2 Microscopy and Microanalysis. 23: 2050-2051. DOI: 10.1017/S1431927617010911 |
0.454 |
|
| 2017 |
Li Q, Yao Z, Wu J, Mitra S, Hao S, Sahu TS, Li Y, Wolverton C, Dravid VP. Intermediate phases in sodium intercalation into MoS2 nanosheets and their implications for sodium-ion batteries Nano Energy. 38: 342-349. DOI: 10.1016/J.Nanoen.2017.05.055 |
0.531 |
|
| 2017 |
Bin H, Yao Z, Zhu S, Zhu C, Pan H, Chen Z, Wolverton C, Zhang D. A high-performance anode material based on FeMnO3/graphene composite Journal of Alloys and Compounds. 695: 1223-1230. DOI: 10.1016/J.Jallcom.2016.10.249 |
0.532 |
|
| 2017 |
Ward L, Wolverton C. Atomistic calculations and materials informatics: A review Current Opinion in Solid State and Materials Science. 21: 167-176. DOI: 10.1016/J.Cossms.2016.07.002 |
0.713 |
|
| 2017 |
Jokisaari A, Naghavi S, Wolverton C, Voorhees P, Heinonen O. Predicting the morphologies of γʹ precipitates in cobalt-based superalloys Acta Materialia. 141: 273-284. DOI: 10.1016/J.Actamat.2017.09.003 |
0.516 |
|
| 2017 |
Kim K, Roy A, Gururajan M, Wolverton C, Voorhees P. First-principles/Phase-field modeling of θ′ precipitation in Al-Cu alloys Acta Materialia. 140: 344-354. DOI: 10.1016/J.Actamat.2017.08.046 |
0.521 |
|
| 2017 |
Bobel A, Kim K, Wolverton C, Walker M, Olson GB. Equilibrium composition variation of Q-phase precipitates in aluminum alloys Acta Materialia. 138: 150-160. DOI: 10.1016/J.Actamat.2017.07.048 |
0.521 |
|
| 2017 |
Naghavi SS, Hegde VI, Wolverton C. Diffusion coefficients of transition metals in fcc cobalt Acta Materialia. 132: 467-478. DOI: 10.1016/J.Actamat.2017.04.060 |
0.481 |
|
| 2017 |
Naghavi SS, Hegde VI, Saboo A, Wolverton C. Energetics of cobalt alloys and compounds and solute–vacancy binding in fcc cobalt: A first-principles database Acta Materialia. 124: 1-8. DOI: 10.1016/J.Actamat.2016.10.065 |
0.529 |
|
| 2017 |
Hart GL, Nelson LJ, Vanfleet RR, Campbell BJ, Sluiter MH, Neethling JH, Olivier EJ, Allies S, Lang CI, Meredig B, Wolverton C. Revisiting the revised Ag-Pt phase diagram Acta Materialia. 124: 325-332. DOI: 10.1016/J.Actamat.2016.10.053 |
0.496 |
|
| 2017 |
Luo Y, Zheng Y, Luo Z, Hao S, Du C, Liang Q, Li Z, Khor KA, Hippalgaonkar K, Xu J, Yan Q, Wolverton C, Kanatzidis MG. n-Type SnSe2
Oriented-Nanoplate-Based Pellets for High Thermoelectric Performance Advanced Energy Materials. 8: 1702167. DOI: 10.1002/Aenm.201702167 |
0.442 |
|
| 2017 |
Ohno S, Aydemir U, Amsler M, Pöhls J, Chanakian S, Zevalkink A, White MA, Bux SK, Wolverton C, Snyder GJ. Achieving zT > 1 in Inexpensive Zintl Phase Ca9
Zn4+
x
Sb9
by Phase Boundary Mapping Advanced Functional Materials. 27: 1606361. DOI: 10.1002/Adfm.201606361 |
0.523 |
|
| 2017 |
Hanson ED, Lajaunie L, Hao S, Myers BD, Shi F, Murthy AA, Wolverton C, Arenal R, Dravid VP. Systematic Study of Oxygen Vacancy Tunable Transport Properties of Few‐Layer MoO
3−
x
Enabled by Vapor‐Based Synthesis Advanced Functional Materials. 27: 1605380. DOI: 10.1002/Adfm.201605380 |
0.51 |
|
| 2016 |
Aykol M, Kim S, Hegde VI, Snydacker D, Lu Z, Hao S, Kirklin S, Morgan D, Wolverton C. High-throughput computational design of cathode coatings for Li-ion batteries. Nature Communications. 7: 13779. PMID 27966537 DOI: 10.1038/Ncomms13779 |
0.492 |
|
| 2016 |
Zhao LD, Lo SH, Zhang Y, Sun H, Tan G, Uher C, Wolverton C, Dravid VP, Kanatzidis MG. Zhao et al. reply. Nature. 539: E2-E3. PMID 27808182 DOI: 10.1038/Nature19833 |
0.42 |
|
| 2016 |
Lee E, Blauwkamp J, Castro FC, Wu J, Dravid VP, Yan P, Wang C, Kim S, Wolverton C, Benedek R, Dogan F, Park JS, Croy JR, Thackeray MM. Exploring Lithium-Cobalt-Nickel-Oxide Spinel Electrodes for ≥3.5 V Li-Ion Cells. Acs Applied Materials & Interfaces. PMID 27700026 DOI: 10.1021/Acsami.6B09073 |
0.519 |
|
| 2016 |
Clarke SM, Walsh JP, Amsler M, Malliakas CD, Yu T, Goedecker S, Wang Y, Wolverton C, Freedman DE. Discovery of a Superconducting Cu-Bi Intermetallic Compound by High-Pressure Synthesis. Angewandte Chemie (International Ed. in English). PMID 27666749 DOI: 10.1002/Anie.201605902 |
0.514 |
|
| 2016 |
Li Q, Liu H, Yao Z, Cheng J, Li T, Li Y, Wolverton C, Wu J, Dravid VP. Electrochemistry of Selenium with Sodium and Lithium: Kinetics and Reaction Mechanism. Acs Nano. PMID 27564846 DOI: 10.1021/Acsnano.6B04519 |
0.532 |
|
| 2016 |
Lin H, Tan G, Shen JN, Hao S, Wu LM, Calta N, Malliakas C, Wang S, Uher C, Wolverton C, Kanatzidis MG. Concerted Rattling in CsAg5 Te3 Leading to Ultralow Thermal Conductivity and High Thermoelectric Performance. Angewandte Chemie (International Ed. in English). PMID 27513458 DOI: 10.1002/Anie.201605015 |
0.519 |
|
| 2016 |
He J, Amsler M, Xia Y, Naghavi SS, Hegde VI, Hao S, Goedecker S, Ozoliņš V, Wolverton C. Ultralow Thermal Conductivity in Full Heusler Semiconductors. Physical Review Letters. 117: 046602. PMID 27494488 DOI: 10.1103/Physrevlett.117.046602 |
0.535 |
|
| 2016 |
Tan G, Shi F, Hao S, Zhao LD, Chi H, Zhang X, Uher C, Wolverton C, Dravid VP, Kanatzidis MG. Non-equilibrium processing leads to record high thermoelectric figure of merit in PbTe-SrTe. Nature Communications. 7: 12167. PMID 27456303 DOI: 10.1038/Ncomms12167 |
0.533 |
|
| 2016 |
Zhu L, Amsler M, Fuhrer T, Schaefer B, Faraji S, Rostami S, Ghasemi SA, Sadeghi A, Grauzinyte M, Wolverton C, Goedecker S. A fingerprint based metric for measuring similarities of crystalline structures. The Journal of Chemical Physics. 144: 034203. PMID 26801027 DOI: 10.1063/1.4940026 |
0.503 |
|
| 2016 |
Hill J, Mulholland G, Persson K, Seshadri R, Wolverton C, Meredig B. Materials science with large-scale data and informatics: Unlocking new opportunities Mrs Bulletin. 41: 399-409. DOI: 10.1557/Mrs.2016.93 |
0.466 |
|
| 2016 |
Snydacker DH, Aykol M, Kirklin S, Wolverton C. Lithium-Ion Cathode/Coating Pairs for Transition Metal Containment Journal of the Electrochemical Society. 163: A2054-A2064. DOI: 10.1149/2.1101609Jes |
0.458 |
|
| 2016 |
Kercher AK, Kolopus JA, Carroll KJ, Unocic RR, Kirklin S, Wolverton C, Stooksbury SL, Boatner LA, Dudney NJ. Mixed polyanion glass cathodes: Glass-state conversion reactions Journal of the Electrochemical Society. 163: A131-A137. DOI: 10.1149/2.0381602Jes |
0.51 |
|
| 2016 |
Hao S, Lu Z, Wolverton C. Quaternary phase diagrams of spinelLiy□1−yMnxNi2−xO4and composite cathode voltages for concentration gradient materials Physical Review B. 94. DOI: 10.1103/Physrevb.94.014114 |
0.552 |
|
| 2016 |
Naghibolashrafi N, Keshavarz S, Hegde VI, Gupta A, Butler WH, Romero J, Munira K, Leclair P, Mazumdar D, Ma J, Ghosh AW, Wolverton C. Synthesis and characterization of Fe-Ti-Sb intermetallic compounds: Discovery of a new Slater-Pauling phase Physical Review B - Condensed Matter and Materials Physics. 93. DOI: 10.1103/Physrevb.93.104424 |
0.503 |
|
| 2016 |
Deml AM, O'Hayre R, Wolverton C, Stevanović V. Predicting density functional theory total energies and enthalpies of formation of metal-nonmetal compounds by linear regression Physical Review B - Condensed Matter and Materials Physics. 93. DOI: 10.1103/Physrevb.93.085142 |
0.493 |
|
| 2016 |
Flores-Livas JA, Amsler M, Heil C, Sanna A, Boeri L, Profeta G, Wolverton C, Goedecker S, Gross EKU. Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure Physical Review B. 93. DOI: 10.1103/Physrevb.93.020508 |
0.354 |
|
| 2016 |
Hao S, Dravid VP, Kanatzidis MG, Wolverton C. Research Update: Prediction of high figure of merit plateau in SnS and solid solution of (Pb,Sn)S Apl Materials. 4: 104505. DOI: 10.1063/1.4964491 |
0.55 |
|
| 2016 |
Mao Z, Seidman DN, Wolverton C. Erratum: “The effect of vibrational entropy on the solubility and stability of ordered Al3Li phases in Al–Li alloys” [APL Mater. 1, 042103 (2013)] Apl Materials. 4: 029901. DOI: 10.1063/1.4941097 |
0.467 |
|
| 2016 |
Zhang Y, Hao S, Zhao L, Wolverton C, Zeng Z. Pressure induced thermoelectric enhancement in SnSe crystals Journal of Materials Chemistry A. 4: 12073-12079. DOI: 10.1039/C6Ta03625B |
0.464 |
|
| 2016 |
Bajaj S, Wang H, Doak JW, Wolverton C, Jeffrey Snyder G. Calculation of dopant solubilities and phase diagrams of X-Pb-Se (X = Br, Na) limited to defects with localized charge Journal of Materials Chemistry C. 4: 1769-1775. DOI: 10.1039/C5Tc03970C |
0.533 |
|
| 2016 |
Ward L, Agrawal A, Choudhary A, Wolverton C. A general-purpose machine learning framework for predicting properties of inorganic materials Npj Computational Materials. 2. DOI: 10.1038/Npjcompumats.2016.28 |
0.715 |
|
| 2016 |
Nguyen L, Liu L, Assefa S, Wolverton C, Schneider WF, Tao FF. Atomic-Scale Structural Evolution of Rh(110) during Catalysis Acs Catalysis. 7: 664-674. DOI: 10.1021/Acscatal.6B02006 |
0.488 |
|
| 2016 |
Snydacker DH, Wolverton C. Transition-Metal Mixing and Redox Potentials in Lix(M1–yM′y)PO4 (M, M′ = Mn, Fe, Ni) Olivine Materials from First-Principles Calculations The Journal of Physical Chemistry C. 120: 5932-5939. DOI: 10.1021/Acs.Jpcc.6B00575 |
0.537 |
|
| 2016 |
Emery AA, Saal JE, Kirklin S, Hegde VI, Wolverton C. High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications Chemistry of Materials. 28: 5621-5634. DOI: 10.1021/Acs.Chemmater.6B01182 |
0.525 |
|
| 2016 |
Hao S, Shi F, Dravid VP, Kanatzidis MG, Wolverton C. Computational Prediction of High Thermoelectric Performance in Hole Doped Layered GeSe Chemistry of Materials. 28: 3218-3226. DOI: 10.1021/Acs.Chemmater.6B01164 |
0.532 |
|
| 2016 |
Amsler M, Goedecker S, Zeier WG, Snyder GJ, Wolverton C, Chaput L. ZnSb Polymorphs with Improved Thermoelectric Properties Chemistry of Materials. 28: 2912-2920. DOI: 10.1021/Acs.Chemmater.5B03856 |
0.542 |
|
| 2016 |
Zhang X, Tan G, Hao S, Wolverton C, Kanatzidis MG, Dravid VP. Microstructure Evolution in Nanostructured High-Performance Thermoelectrics: The case of p-type Pb
1-x
Na
x
Te-SrTe Microscopy and Microanalysis. 22: 1268-1269. DOI: 10.1017/S1431927616007182 |
0.462 |
|
| 2016 |
Li Q, Liu H, Yao Z, Wolverton C, Wu J, Dravid VP. Kinetics of Sodium and Selenium Reactions in Sodium Ion Batteries Microscopy and Microanalysis. 22: 826-829. DOI: 10.1017/S1431927616004980 |
0.444 |
|
| 2016 |
Wu J, Li Q, Yao Z, Wolverton CM, Thackeray MM, Dravid VP. Atomic-resolution
in-situ
TEM Studies of Lithium Electrochemistry in Co3O4-Carbon Nanotube Nanocomposite Microscopy and Microanalysis. 22: 762-763. DOI: 10.1017/S1431927616004669 |
0.443 |
|
| 2016 |
Wang Y, Michel K, Wolverton C. Hydrogen diffusion in bulk MgB2 Scripta Materialia. 117: 86-91. DOI: 10.1016/J.Scriptamat.2016.02.020 |
0.465 |
|
| 2016 |
Saal JE, Wolverton C. Energetics of antiphase boundaries in γ′ Co3(Al,W)-based superalloys Acta Materialia. 103: 57-62. DOI: 10.1016/J.Actamat.2015.10.007 |
0.516 |
|
| 2016 |
Kirklin S, Saal JE, Hegde VI, Wolverton C. High-throughput computational search for strengthening precipitates in alloys Acta Materialia. 102: 125-135. DOI: 10.1016/J.Actamat.2015.09.016 |
0.536 |
|
| 2016 |
Gim YS, Lee Y, Kim S, Hao S, Kang MS, Yoo WJ, Kim H, Wolverton C, Cho JH. Organic Dye Graphene Hybrid Structures with Spectral Color Selectivity Advanced Functional Materials. 26: 6593-6600. DOI: 10.1002/Adfm.201601200 |
0.46 |
|
| 2015 |
Kim S, Noh JK, Aykol M, Lu Z, Kim H, Choi W, Kim C, Chung KY, Wolverton C, Cho BW. Layered-Layered-Spinel Cathode Materials Prepared by a High-Energy Ball-Milling Process for Lithium-ion Batteries. Acs Applied Materials & Interfaces. PMID 26645115 DOI: 10.1021/Acsami.5B08906 |
0.53 |
|
| 2015 |
Zhao LD, Tan G, Hao S, He J, Pei Y, Chi H, Wang H, Gong S, Xu H, Dravid VP, Uher C, Snyder GJ, Wolverton C, Kanatzidis MG. Ultrahigh power factor and thermoelectric performance in hole-doped single-crystal SnSe. Science (New York, N.Y.). PMID 26612831 DOI: 10.1126/Science.Aad3749 |
0.5 |
|
| 2015 |
Ward L, Michel K, Wolverton C. Three new crystal structures in the Na-Pb system: solving structures without additional experimental input. Acta Crystallographica. Section a, Foundations and Advances. 71: 542-8. PMID 26317197 DOI: 10.1107/S2053273315012516 |
0.713 |
|
| 2015 |
Tan G, Shi F, Hao S, Chi H, Bailey TP, Zhao LD, Uher C, Wolverton C, Dravid VP, Kanatzidis MG. Valence Band Modification and High Thermoelectric Performance in SnTe Heavily Alloyed with MnTe. Journal of the American Chemical Society. 137: 11507-16. PMID 26308902 DOI: 10.1021/Jacs.5B07284 |
0.538 |
|
| 2015 |
Tan G, Shi F, Hao S, Chi H, Zhao LD, Uher C, Wolverton C, Dravid VP, Kanatzidis MG. Codoping in SnTe: Enhancement of Thermoelectric Performance through Synergy of Resonance Levels and Band Convergence. Journal of the American Chemical Society. 137: 5100-12. PMID 25856499 DOI: 10.1021/Jacs.5B00837 |
0.506 |
|
| 2015 |
Yu Y, Aykol M, Wolverton C. Reaction thermochemistry of metal sulfides with GGA and GGA+U calculations Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/Physrevb.92.195118 |
0.465 |
|
| 2015 |
Doak JW, Wolverton C, Ozoliņš V. Vibrational contributions to the phase stability of PbS-PbTe alloys Physical Review B. 92. DOI: 10.1103/Physrevb.92.174306 |
0.553 |
|
| 2015 |
Kim S, Aykol M, Wolverton C. Surface phase diagram and stability of (001) and (111) LiM n2 O4 spinel oxides Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/Physrevb.92.115411 |
0.455 |
|
| 2015 |
Wang Y, Michel K, Zhang Y, Wolverton C. Thermodynamic stability of transition metals on the Mg-terminated MgB2 (0001) surface and their effects on hydrogen dissociation and diffusion Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.155431 |
0.468 |
|
| 2015 |
Doak JW, Michel KJ, Wolverton C. Determining dilute-limit solvus boundaries in multi-component systems using defect energetics: Na in PbTe and PbS Journal of Materials Chemistry C. 3: 10630-10649. DOI: 10.1039/C5Tc02252E |
0.531 |
|
| 2015 |
Xu S, Jacobs RM, Nguyen HM, Hao S, Mahanthappa M, Wolverton C, Morgan D. Lithium transport through lithium-ion battery cathode coatings Journal of Materials Chemistry A. 3: 17248-17272. DOI: 10.1039/C5Ta01664A |
0.499 |
|
| 2015 |
Tan G, Shi F, Doak JW, Sun H, Zhao LD, Wang P, Uher C, Wolverton C, Dravid VP, Kanatzidis MG. Extraordinary role of Hg in enhancing the thermoelectric performance of p-type SnTe Energy and Environmental Science. 8: 267-277. DOI: 10.1039/C4Ee01463D |
0.531 |
|
| 2015 |
Aykol M, Kim S, Wolverton C. Van der Waals Interactions in Layered Lithium Cobalt Oxides Journal of Physical Chemistry C. 119: 19053-19058. DOI: 10.1021/Acs.Jpcc.5B06240 |
0.507 |
|
| 2015 |
Bajaj S, Pomrehn GS, Doak JW, Gierlotka W, Wu HJ, Chen SW, Wolverton C, Goddard WA, Jeffrey Snyder G. Ab initio study of intrinsic point defects in PbTe: An insight into phase stability Acta Materialia. 92: 72-80. DOI: 10.1016/J.Actamat.2015.03.034 |
0.539 |
|
| 2015 |
Issa A, Saal JE, Wolverton C. Formation of high-strength β ′ precipitates in Mg-RE alloys: The role of the Mg/β ″ interfacial instability Acta Materialia. 83: 75-83. DOI: 10.1016/J.Actamat.2014.09.024 |
0.467 |
|
| 2015 |
Jaber-Ansari L, Puntambekar KP, Kim S, Aykol M, Luo L, Wu J, Myers BD, Iddir H, Russell JT, Saldaña SJ, Kumar R, Thackeray MM, Curtiss LA, Dravid VP, Wolverton C, et al. Suppressing Manganese Dissolution from Lithium Manganese Oxide Spinel Cathodes with Single-Layer Graphene Advanced Energy Materials. DOI: 10.1002/Aenm.201500646 |
0.484 |
|
| 2014 |
Cho JH, Aykol M, Kim S, Ha JH, Wolverton C, Chung KY, Kim KB, Cho BW. Controlling the intercalation chemistry to design high-performance dual-salt hybrid rechargeable batteries. Journal of the American Chemical Society. 136: 16116-9. PMID 25364815 DOI: 10.1021/Ja508463Z |
0.517 |
|
| 2014 |
Huang YK, Cain JD, Peng L, Hao S, Chasapis T, Kanatzidis MG, Wolverton C, Grayson M, Dravid VP. Evaporative thinning: a facile synthesis method for high quality ultrathin layers of 2D crystals. Acs Nano. 8: 10851-7. PMID 25233478 DOI: 10.1021/Nn504664P |
0.477 |
|
| 2014 |
Kirklin S, Chan MK, Trahey L, Thackeray MM, Wolverton C. High-throughput screening of high-capacity electrodes for hybrid Li-ion-Li-O₂ cells. Physical Chemistry Chemical Physics : Pccp. 16: 22073-82. PMID 25209334 DOI: 10.1039/C4Cp03597F |
0.508 |
|
| 2014 |
Wu D, Zhao LD, Hao S, Jiang Q, Zheng F, Doak JW, Wu H, Chi H, Gelbstein Y, Uher C, Wolverton C, Kanatzidis M, He J. Origin of the high performance in GeTe-based thermoelectric materials upon Bi2Te3 doping. Journal of the American Chemical Society. 136: 11412-9. PMID 25072797 DOI: 10.1021/Ja504896A |
0.561 |
|
| 2014 |
Han K, Shen J, Hao S, Ye H, Wolverton C, Kung MC, Kung HH. Free-standing nitrogen-doped graphene paper as electrodes for high-performance lithium/dissolved polysulfide batteries Chemsuschem. 7: 2545-2553. PMID 25049064 DOI: 10.1002/Cssc.201402329 |
0.498 |
|
| 2014 |
Tan G, Zhao LD, Shi F, Doak JW, Lo SH, Sun H, Wolverton C, Dravid VP, Uher C, Kanatzidis MG. High thermoelectric performance of p-type SnTe via a synergistic band engineering and nanostructuring approach. Journal of the American Chemical Society. 136: 7006-17. PMID 24785377 DOI: 10.1021/Ja500860M |
0.535 |
|
| 2014 |
Zhao LD, Lo SH, Zhang Y, Sun H, Tan G, Uher C, Wolverton C, Dravid VP, Kanatzidis MG. Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals. Nature. 508: 373-7. PMID 24740068 DOI: 10.1038/Nature13184 |
0.527 |
|
| 2014 |
Zhang Y, Kresse G, Wolverton C. Nonlocal first-principles calculations in Cu-Au and other intermetallic alloys. Physical Review Letters. 112: 075502. PMID 24579611 DOI: 10.1103/Physrevlett.112.075502 |
0.548 |
|
| 2014 |
Thompson AE, Meredig B, Wolverton C. An improved interatomic potential for xenon in UO2: A combined density functional theory/genetic algorithm approach Journal of Physics Condensed Matter. 26. PMID 24553248 DOI: 10.1088/0953-8984/26/10/105501 |
0.497 |
|
| 2014 |
Korkosz RJ, Chasapis TC, Lo SH, Doak JW, Kim YJ, Wu CI, Hatzikraniotis E, Hogan TP, Seidman DN, Wolverton C, Dravid VP, Kanatzidis MG. High ZT in p-type (PbTe)1-2x(PbSe)x(PbS)x thermoelectric materials. Journal of the American Chemical Society. 136: 3225-37. PMID 24533466 DOI: 10.1021/Ja4121583 |
0.518 |
|
| 2014 |
Hao S, Zhao LD, Chen CQ, Dravid VP, Kanatzidis MG, Wolverton CM. Theoretical prediction and experimental confirmation of unusual ternary ordered semiconductor compounds in Sr-Pb-S system. Journal of the American Chemical Society. 136: 1628-35. PMID 24397485 DOI: 10.1021/Ja411857Y |
0.528 |
|
| 2014 |
Bhattacharya J, Wolverton C. Prediction of quaternary spinel oxides as Li-battery cathodes: Cation site preference, metal mixing, voltage and phase stability Journal of the Electrochemical Society. 161: A1440-A1446. DOI: 10.1149/2.0961409Jes |
0.497 |
|
| 2014 |
Wolverton C. A computational–experimental approach for automated crystal structure solution Acta Crystallographica Section a Foundations and Advances. 70: C131-C131. DOI: 10.1107/S2053273314098684 |
0.509 |
|
| 2014 |
Aykol M, Wolverton C. Publisher's Note: Local environment dependentGGA+Umethod for accurate thermochemistry of transition metal compounds [Phys. Rev. B90, 115105 (2014)] Physical Review B. 90. DOI: 10.1103/Physrevb.90.119904 |
0.461 |
|
| 2014 |
Aykol M, Wolverton C. Local environment dependent GGA+U method for accurate thermochemistry of transition metal compounds Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.115105 |
0.464 |
|
| 2014 |
Meredig B, Agrawal A, Kirklin S, Saal JE, Doak JW, Thompson A, Zhang K, Choudhary A, Wolverton C. Combinatorial screening for new materials in unconstrained composition space with machine learning Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.094104 |
0.457 |
|
| 2014 |
Thompson AE, Meredig B, Wolverton C. Corrigendum: An improved interatomic potential for xenon in UO2: a combined density functional theory/genetic algorithm approach (2014 J. Phys.: Condens. Matter 26 105501) Journal of Physics: Condensed Matter. 26: 229501. DOI: 10.1088/0953-8984/26/22/229501 |
0.446 |
|
| 2014 |
Frey K, Schmidt DJ, Wolverton C, Schneider WF. Implications of coverage-dependent O adsorption for catalytic NO oxidation on the late transition metals Catalysis Science and Technology. 4: 4356-4365. DOI: 10.1039/C4Cy00763H |
0.495 |
|
| 2014 |
Hansen HA, Wolverton C. Kinetics and thermodynamics of H2O dissociation on reduced CeO2(111) Journal of Physical Chemistry C. 118: 27402-27414. DOI: 10.1021/Jp508666C |
0.482 |
|
| 2014 |
Zhang Y, Farrell D, Yang J, Sudik A, Wolverton C. Crystal structures, phase stability, and decomposition reactions in the quaternary Mg-B-N-H hydrogen storage system Journal of Physical Chemistry C. 118: 11193-11202. DOI: 10.1021/Jp500318E |
0.498 |
|
| 2014 |
Chen W, Schneider WF, Wolverton C. Trends in atomic adsorption on Pt3M(111) transition metal bimetallic surface overlayers Journal of Physical Chemistry C. 118: 8342-8349. DOI: 10.1021/Jp410607K |
0.487 |
|
| 2014 |
Zhang Y, Ozoliniņš V, Morelli D, Wolverton C. Prediction of new stable compounds and promising thermoelectrics in the cu-Sb-Se system Chemistry of Materials. 26: 3427-3435. DOI: 10.1021/Cm5006828 |
0.539 |
|
| 2014 |
Park JS, Meng X, Elam JW, Hao S, Wolverton C, Kim C, Cabana J. Ultrathin lithium-ion conducting coatings for increased interfacial stability in high voltage lithium-ion batteries Chemistry of Materials. 26: 3128-3134. DOI: 10.1021/Cm500512N |
0.479 |
|
| 2014 |
Meredig B, Wolverton C. Dissolving the periodic table in cubic zirconia: Data mining to discover chemical trends Chemistry of Materials. 26: 1985-1991. DOI: 10.1021/Cm403727Z |
0.54 |
|
| 2014 |
Thompson AE, Meredig B, Stan M, Wolverton C. Corrigendum to “Interatomic potential for accurate phonons and defects in UO2” [J. Nucl. Mater. 446 (2014) 155–162] Journal of Nuclear Materials. 452: 634. DOI: 10.1016/J.Jnucmat.2014.05.056 |
0.451 |
|
| 2014 |
Thompson AE, Meredig B, Stan M, Wolverton C. Interatomic potential for accurate phonons and defects in UO2 Journal of Nuclear Materials. 446: 155-162. DOI: 10.1016/J.Jnucmat.2013.11.040 |
0.512 |
|
| 2014 |
Michel KJ, Wolverton C. Symmetry building Monte Carlo-based crystal structure prediction Computer Physics Communications. 185: 1389-1393. DOI: 10.1016/J.Cpc.2014.01.015 |
0.476 |
|
| 2014 |
Ji YZ, Issa A, Heo TW, Saal JE, Wolverton C, Chen LQ. Predicting β′ precipitate morphology and evolution in Mg-RE alloys using a combination of first-principles calculations and phase-field modeling Acta Materialia. 76: 259-271. DOI: 10.1016/J.Actamat.2014.05.002 |
0.533 |
|
| 2014 |
Issa A, Saal JE, Wolverton C. Physical factors controlling the observed high-strength precipitate morphology in Mg-rare earth alloys Acta Materialia. 65: 240-250. DOI: 10.1016/J.Actamat.2013.10.066 |
0.511 |
|
| 2014 |
Saal JE, Wolverton C. Thermodynamic stability of Mg-based ternary long-period stacking ordered structures Acta Materialia. 68: 325-338. DOI: 10.1016/J.Actamat.2013.10.055 |
0.532 |
|
| 2014 |
Aykol M, Kirklin S, Wolverton C. Thermodynamic aspects of cathode coatings for lithium-ion batteries Advanced Energy Materials. 4. DOI: 10.1002/Aenm.201400690 |
0.495 |
|
| 2013 |
Zhao LD, Hao S, Lo SH, Wu CI, Zhou X, Lee Y, Li H, Biswas K, Hogan TP, Uher C, Wolverton C, Dravid VP, Kanatzidis MG. High thermoelectric performance via hierarchical compositionally alloyed nanostructures. Journal of the American Chemical Society. 135: 7364-70. PMID 23647245 DOI: 10.1021/Ja403134B |
0.548 |
|
| 2013 |
Bhattacharya J, Wolverton C. Relative stability of normal vs. inverse spinel for 3d transition metal oxides as lithium intercalation cathodes. Physical Chemistry Chemical Physics : Pccp. 15: 6486-98. PMID 23529669 DOI: 10.1039/C3Cp50910A |
0.517 |
|
| 2013 |
He J, Zhao LD, Zheng JC, Doak JW, Wu H, Wang HQ, Lee Y, Wolverton C, Kanatzidis MG, Dravid VP. Role of sodium doping in lead chalcogenide thermoelectrics. Journal of the American Chemical Society. 135: 4624-7. PMID 23445504 DOI: 10.1021/Ja312562D |
0.556 |
|
| 2013 |
Meredig B, Wolverton C. A hybrid computational-experimental approach for automated crystal structure solution. Nature Materials. 12: 123-7. PMID 23178265 DOI: 10.1038/Nmat3490 |
0.515 |
|
| 2013 |
Wang Y, Zhang Y, Wolverton C. First-principles studies of phase stability and crystal structures in Li-Zn mixed-metal borohydrides Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.024119 |
0.511 |
|
| 2013 |
Thompson AE, Wolverton C. Pathway and energetics of xenon migration in uranium dioxide Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/Physrevb.87.104105 |
0.408 |
|
| 2013 |
Grindy S, Meredig B, Kirklin S, Saal JE, Wolverton C. Approaching chemical accuracy with density functional calculations: Diatomic energy corrections Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/Physrevb.87.075150 |
0.485 |
|
| 2013 |
Mao Z, Seidman DN, Wolverton C. The effect of vibrational entropy on the solubility and stability of ordered Al3Li phases in Al-Li alloys Apl Materials. 1. DOI: 10.1063/1.4822439 |
0.493 |
|
| 2013 |
Zhao LD, Wu HJ, Hao SQ, Wu CI, Zhou XY, Biswas K, He JQ, Hogan TP, Uher C, Wolverton C, Dravid VP, Kanatzidis MG. All-scale hierarchical thermoelectrics: MgTe in PbTe facilitates valence band convergence and suppresses bipolar thermal transport for high performance Energy and Environmental Science. 6: 3346-3355. DOI: 10.1039/C3Ee42187B |
0.509 |
|
| 2013 |
Thackeray MM, Chan MKY, Trahey L, Kirklin S, Wolverton C. Vision for designing high-energy, hybrid Li Ion/Li-O2 cells Journal of Physical Chemistry Letters. 4: 3607-3611. DOI: 10.1021/Jz4018464 |
0.502 |
|
| 2013 |
Michel KJ, Zhang Y, Wolverton C. Fast mass transport kinetics in B20H16: A high-capacity hydrogen storage material Journal of Physical Chemistry C. 117: 19295-19301. DOI: 10.1021/Jp402669U |
0.499 |
|
| 2013 |
Hao S, Wolverton C. Lithium transport in amorphous Al2O3 and AlF 3 for discovery of battery coatings Journal of Physical Chemistry C. 117: 8009-8013. DOI: 10.1021/Jp311982D |
0.527 |
|
| 2013 |
Saal JE, Wolverton C. Thermodynamic stability of Co-Al-W L12 γ′ Acta Materialia. 61: 2330-2338. DOI: 10.1016/J.Actamat.2013.01.004 |
0.525 |
|
| 2013 |
Saal JE, Kirklin S, Aykol M, Meredig B, Wolverton C. Materials design and discovery with high-throughput density functional theory: The open quantum materials database (OQMD) Jom. 65: 1501-1509. DOI: 10.1007/S11837-013-0755-4 |
0.536 |
|
| 2013 |
Townsend JP, Chang YY, Lou X, Merino M, Kirklin SJ, Doak JW, Issa A, Wolverton C, Tkachev SN, Dera P, Jacobsen SD. Stability and equation of state of post-aragonite BaCO3 Physics and Chemistry of Minerals. 40: 447-453. DOI: 10.1007/S00269-013-0582-8 |
0.514 |
|
| 2013 |
Kirklin S, Meredig B, Wolverton C. High-throughput computational screening of new Li-Ion battery anode materials Advanced Energy Materials. 3: 252-262. DOI: 10.1002/Aenm.201200593 |
0.533 |
|
| 2012 |
Schmidt DJ, Chen W, Wolverton C, Schneider WF. Performance of Cluster Expansions of Coverage-Dependent Adsorption of Atomic Oxygen on Pt(111). Journal of Chemical Theory and Computation. 8: 264-73. PMID 26592887 DOI: 10.1021/Ct200659C |
0.504 |
|
| 2012 |
He J, Blum ID, Wang HQ, Girard SN, Doak J, Zhao LD, Zheng JC, Casillas G, Wolverton C, Jose-Yacaman M, Seidman DN, Kanatzidis MG, Dravid VP. Morphology control of nanostructures: Na-doped PbTe-PbS system. Nano Letters. 12: 5979-84. PMID 23072307 DOI: 10.1021/Nl303449X |
0.525 |
|
| 2012 |
Do D, Ozolins V, Mahanti SD, Lee MS, Zhang Y, Wolverton C. Physics of bandgap formation in Cu-Sb-Se based novel thermoelectrics: the role of Sb valency and Cu d levels. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 24: 415502. PMID 23006499 DOI: 10.1088/0953-8984/24/41/415502 |
0.489 |
|
| 2012 |
Zhao LD, He J, Hao S, Wu CI, Hogan TP, Wolverton C, Dravid VP, Kanatzidis MG. Raising the thermoelectric performance of p-type PbS with endotaxial nanostructuring and valence-band offset engineering using CdS and ZnS. Journal of the American Chemical Society. 134: 16327-36. PMID 22991921 DOI: 10.1021/Ja306527N |
0.517 |
|
| 2012 |
Chan MK, Wolverton C, Greeley JP. First principles simulations of the electrochemical lithiation and delithiation of faceted crystalline silicon. Journal of the American Chemical Society. 134: 14362-74. PMID 22817384 DOI: 10.1021/Ja301766Z |
0.502 |
|
| 2012 |
Chen W, Dalach P, Schneider WF, Wolverton C. Interplay between subsurface ordering, surface segregation, and adsorption on Pt-Ti(111) near-surface alloys. Langmuir : the Acs Journal of Surfaces and Colloids. 28: 4683-93. PMID 22352380 DOI: 10.1021/La204843Q |
0.505 |
|
| 2012 |
Gibala R, Counts WA, Wolverton C. Application of density functional theory to point defect anelasticity of carbon-containing austenitic alloys Solid State Phenomena. 184: 69-74. DOI: 10.4028/Www.Scientific.Net/Ssp.184.69 |
0.491 |
|
| 2012 |
Shin D, Wolverton C, Croy JR, Balasubramanian M, Kang SH, Rivera CML, Thackeray MM. First-principles calculations, electrochemical and X-ray absorption studies of Li-Ni-PO 4 surface-treated xLi 2MnO 3· (1-x)LiMO 2 (M = Mn, Ni, Co) electrodes for Li-ion batteries Journal of the Electrochemical Society. 159: A121-A127. DOI: 10.1149/2.098202Jes |
0.478 |
|
| 2012 |
Farrell DE, Wolverton C. Structure and diffusion in liquid complex hydrides via ab initio molecular dynamics Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/Physrevb.86.174203 |
0.446 |
|
| 2012 |
Doak JW, Wolverton C. Coherent and incoherent phase stabilities of thermoelectric rocksalt IV-VI semiconductor alloys Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/Physrevb.86.144202 |
0.504 |
|
| 2012 |
Zhang Y, Wang Y, Michel K, Wolverton C. First-principles insight into the degeneracy of ground-state LiBH 4 structures Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/Physrevb.86.094111 |
0.454 |
|
| 2012 |
Farrell DE, Wolverton C. First-principles study of point defects under varied chemical potentials in Li 4BN 3H 10 Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.174102 |
0.461 |
|
| 2012 |
Zhang Y, Skoug E, Cain J, Ozoliņ V, Morelli D, Wolverton C. First-principles description of anomalously low lattice thermal conductivity in thermoelectric Cu-Sb-Se ternary semiconductors Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.054306 |
0.511 |
|
| 2012 |
Chen X, Zhang Y, Wang Y, Zhou W, Knight DA, Yisgedu TB, Huang Z, Lingam HK, Billet B, Udovic TJ, Brown GM, Shore SG, Wolverton C, Zhao JC. Structure determination of an amorphous compound AlB 4H 11 Chemical Science. 3: 3183-3191. DOI: 10.1039/C2Sc21100A |
0.499 |
|
| 2012 |
Thackeray MM, Wolverton C, Isaacs ED. Electrical energy storage for transportation - Approaching the limits of, and going beyond, lithium-ion batteries Energy and Environmental Science. 5: 7854-7863. DOI: 10.1039/C2Ee21892E |
0.498 |
|
| 2012 |
Zhang Y, Autrey T, Wolverton C. First-principles prediction of intermediate products in the decomposition of metal amidoboranes Journal of Physical Chemistry C. 116: 26728-26734. DOI: 10.1021/Jp3106293 |
0.498 |
|
| 2012 |
Zhang Y, Wolverton C. Crystal structures, phase stabilities, and hydrogen storage properties of metal amidoboranes Journal of Physical Chemistry C. 116: 14224-14231. DOI: 10.1021/Jp303315U |
0.527 |
|
| 2012 |
Zhang Y, Majzoub E, Ozolinš V, Wolverton C. Theoretical prediction of metastable intermediates in the decomposition of Mg(BH 4) 2 Journal of Physical Chemistry C. 116: 10522-10528. DOI: 10.1021/Jp302303Z |
0.507 |
|
| 2012 |
Liu D, Sudik A, Yang J, Ferro P, Wolverton C. Hydrogen storage properties of 3Mg(NH 2) 2-2Li 3AlH 6 Journal of Physical Chemistry C. 116: 1485-1492. DOI: 10.1021/Jp208338Z |
0.499 |
|
| 2012 |
Saal JE, Wolverton C. Thermodynamic stability of Mg-Y-Zn long-period stacking ordered structures Scripta Materialia. 67: 798-801. DOI: 10.1016/J.Scriptamat.2012.07.013 |
0.543 |
|
| 2012 |
Wu C, Schmidt DJ, Wolverton C, Schneider WF. Accurate coverage-dependence incorporated into first-principles kinetic models: Catalytic NO oxidation on Pt (1 1 1) Journal of Catalysis. 286: 88-94. DOI: 10.1016/J.Jcat.2011.10.020 |
0.478 |
|
| 2012 |
Saal JE, Wolverton C. Solute-vacancy binding of the rare earths in magnesium from first principles Acta Materialia. 60: 5151-5159. DOI: 10.1016/J.Actamat.2012.06.016 |
0.521 |
|
| 2012 |
Shin D, Wolverton C. The effect of native point defect thermodynamics on off-stoichiometry in β-Mg 17Al 12 Acta Materialia. 60: 5135-5142. DOI: 10.1016/J.Actamat.2012.06.010 |
0.494 |
|
| 2012 |
Booth-Morrison C, Mao Z, Diaz M, Dunand DC, Wolverton C, Seidman DN. Role of silicon in accelerating the nucleation of Al 3(Sc,Zr) precipitates in dilute Al-Sc-Zr alloys Acta Materialia. 60: 4740-4752. DOI: 10.1016/J.Actamat.2012.05.036 |
0.48 |
|
| 2012 |
Evans ND, Caballero F, Wolverton CM, Seidman DN, Banerjee R. Symposium: Approaches for Investigating Phase Transformations at the Atomic Scale Metallurgical and Materials Transactions a: Physical Metallurgy and Materials Science. 43: 3957. DOI: 10.1007/S11661-011-0956-9 |
0.459 |
|
| 2011 |
Thompson AE, Wolverton C. First-principles study of noble gas impurities and defects in UO 2 Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.134111 |
0.49 |
|
| 2011 |
Aidhy DS, Zhang Y, Wolverton C. Prediction of a Ca(BH4)(NH2) quaternary hydrogen storage compound from first-principles calculations Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.134103 |
0.462 |
|
| 2011 |
Sun WQ, Wolverton C, Akbarzadeh AR, Ozolins V. Erratum: First-principles prediction of high-capacity, thermodynamically reversible hydrogen storage reactions based on (NH4)2B12H12[Phys. Rev. B83, 064112 (2011)] Physical Review B. 84. DOI: 10.1103/Physrevb.84.099902 |
0.472 |
|
| 2011 |
Aidhy DS, Wolverton C. First-principles prediction of phase stability and crystal structures in Li-Zn and Na-Zn mixed-metal borohydrides Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.144111 |
0.553 |
|
| 2011 |
Chen W, Schmidt D, Schneider WF, Wolverton C. First-principles cluster expansion study of missing-row reconstructions of fcc (110) surfaces Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.075415 |
0.429 |
|
| 2011 |
Sun WQ, Wolverton C, Akbarzadeh AR, Ozolins V. First-principles prediction of high-capacity, thermodynamically reversible hydrogen storage reactions based on (NH4)2B 12H12 Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.064112 |
0.483 |
|
| 2011 |
Chen W, Schmidt D, Schneider WF, Wolverton C. Ordering and oxygen adsorption in Au-Pt/Pt(111) surface alloys Journal of Physical Chemistry C. 115: 17915-17924. DOI: 10.1021/Jp205995J |
0.502 |
|
| 2011 |
Biswas A, Siegel DJ, Wolverton C, Seidman DN. Precipitates in Al-Cu alloys revisited: Atom-probe tomographic experiments and first-principles calculations of compositional evolution and interfacial segregation Acta Materialia. 59: 6187-6204. DOI: 10.1016/J.Actamat.2011.06.036 |
0.52 |
|
| 2011 |
Counts W, Wolverton C, Gibala R. Binding of multiple H atoms to solute atoms in bcc Fe using first principles Acta Materialia. 59: 5812-5820. DOI: 10.1016/J.Actamat.2011.05.058 |
0.492 |
|
| 2011 |
Mao Z, Seidman DN, Wolverton C. First-principles phase stability, magnetic properties and solubility in aluminum-rare-earth (Al-RE) alloys and compounds Acta Materialia. 59: 3659-3666. DOI: 10.1016/J.Actamat.2011.02.040 |
0.542 |
|
| 2011 |
Mao Z, Chen W, Seidman DN, Wolverton C. First-principles study of the nucleation and stability of ordered precipitates in ternary Al-Sc-Li alloys Acta Materialia. 59: 3012-3023. DOI: 10.1016/J.Actamat.2011.01.041 |
0.53 |
|
| 2010 |
Yang J, Sudik A, Wolverton C, Siegel DJ. High capacity hydrogen storage materials: attributes for automotive applications and techniques for materials discovery. Chemical Society Reviews. 39: 656-75. PMID 20111786 DOI: 10.1039/B802882F |
0.514 |
|
| 2010 |
Meredig B, Thompson A, Hansen HA, Wolverton C, Van De Walle A. Method for locating low-energy solutions within DFT+U Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.195128 |
0.518 |
|
| 2010 |
Zhang Y, Majzoub E, Ozoliņš V, Wolverton C. Theoretical prediction of different decomposition paths for Ca(BH 4)2 and Mg(BH4)2 Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.174107 |
0.441 |
|
| 2010 |
Shin D, Wolverton C. First-principles density functional calculations for Mg alloys: A tool to aid in alloy development Scripta Materialia. 63: 680-685. DOI: 10.1016/J.Scriptamat.2009.12.032 |
0.53 |
|
| 2010 |
Zhang H, Wang Y, Shang SL, Ravi C, Wolverton C, Chen LQ, Liu ZK. Solvus boundaries of (meta)stable phases in the Al-Mg-Si system: First-principles phonon calculations and thermodynamic modeling Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 34: 20-25. DOI: 10.1016/J.Calphad.2009.10.009 |
0.509 |
|
| 2010 |
Counts WA, Wolverton C, Gibala R. First-principles energetics of hydrogen traps in α-Fe: Point defects Acta Materialia. 58: 4730-4741. DOI: 10.1016/J.Actamat.2010.05.010 |
0.489 |
|
| 2010 |
Shin D, Wolverton C. First-principles study of solute-vacancy binding in magnesium Acta Materialia. 58: 531-540. DOI: 10.1016/J.Actamat.2009.09.031 |
0.494 |
|
| 2009 |
Weidenthaler C, Pommerin A, Felderhoff M, Sun W, Wolverton C, Bogdanović B, Schüth F. Complex rare-earth aluminum hydrides: mechanochemical preparation, crystal structure and potential for hydrogen storage. Journal of the American Chemical Society. 131: 16735-43. PMID 19886669 DOI: 10.1021/Ja9042565 |
0.538 |
|
| 2009 |
Ozolins V, Majzoub EH, Wolverton C. First-principles prediction of thermodynamically reversible hydrogen storage reactions in the Li-Mg-Ca-B-H system. Journal of the American Chemical Society. 131: 230-7. PMID 19072157 DOI: 10.1021/Ja8066429 |
0.489 |
|
| 2009 |
Vaughey JT, Thackeray MM, Shin D, Wolverton C. Studies of la Sn3 as a negative electrode for lithium-ion batteries Journal of the Electrochemical Society. 156: A536-A540. DOI: 10.1149/1.3125132 |
0.485 |
|
| 2009 |
Meredig B, Wolverton C. First-principles thermodynamic framework for the evaluation of thermochemical H2 O - Or CO2 -splitting materials Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/Physrevb.80.245119 |
0.508 |
|
| 2009 |
Farrell DE, Shin D, Wolverton C. First-principles molecular dynamics study of the structure and dynamic behavior of liquid Li4 BN3 H10 Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/Physrevb.80.224201 |
0.44 |
|
| 2009 |
Akbarzadeh AR, Wolverton C, Ozolins V. First-principles determination of crystal structures, phase stability, and reaction thermodynamics in the Li-Mg-Al-H hydrogen storage system Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.184102 |
0.506 |
|
| 2009 |
Lee YS, Kim Y, Cho YW, Shapiro D, Wolverton C, Ozoliņš V. Crystal structure and phonon instability of high-temperature β-Ca (BH4) 2 Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.104107 |
0.46 |
|
| 2009 |
Sudik A, Yang J, Siegel DJ, Wolverton C, Carter RO, Drews AR. Impact of stoichiometry on the hydrogen storage properties of LiNH2-LiBH4-MgH2 ternary composites Journal of Physical Chemistry C. 113: 2004-2013. DOI: 10.1021/Jp807270Y |
0.483 |
|
| 2009 |
Mantina M, Wang Y, Chen LQ, Liu ZK, Wolverton C. First principles impurity diffusion coefficients Acta Materialia. 57: 4102-4108. DOI: 10.1016/J.Actamat.2009.05.006 |
0.502 |
|
| 2008 |
Wolverton C, Siegel DJ, Akbarzadeh AR, Ozoliņš V. Discovery of novel hydrogen storage materials: an atomic scale computational approach. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 20: 064228. PMID 21693890 DOI: 10.1088/0953-8984/20/6/064228 |
0.533 |
|
| 2008 |
Barabash SV, Ozolins V, Wolverton C. First-principles theory of competing order types, phase separation, and phonon spectra in thermoelectric AgPbmSbTe(m+2) alloys. Physical Review Letters. 101: 155704. PMID 18999614 DOI: 10.1103/Physrevlett.101.155704 |
0.527 |
|
| 2008 |
Mantina M, Wang Y, Arroyave R, Chen LQ, Liu ZK, Wolverton C. First-principles calculation of self-diffusion coefficients. Physical Review Letters. 100: 215901. PMID 18518620 DOI: 10.1103/Physrevlett.100.215901 |
0.491 |
|
| 2008 |
Ozolins V, Majzoub EH, Wolverton C. First-principles prediction of a ground state crystal structure of magnesium borohydride. Physical Review Letters. 100: 135501. PMID 18517964 DOI: 10.1103/Physrevlett.100.135501 |
0.517 |
|
| 2008 |
Yang J, Sudik A, Siegel DJ, Halliday D, Drews A, Carter RO, Wolverton C, Lewis GJ, Sachtler JW, Low JJ, Faheem SA, Lesch DA, Ozolins V. A self-catalyzing hydrogen-storage material. Angewandte Chemie (International Ed. in English). 47: 882-7. PMID 18098263 DOI: 10.1002/Anie.200703756 |
0.482 |
|
| 2008 |
Barabash SV, Ozolins V, Wolverton C. First-principles theory of the coherency strain, defect energetics, and solvus boundaries in the PbTe-AgSbTe2 system Physical Review B - Condensed Matter and Materials Physics. 78. DOI: 10.1103/Physrevb.78.214109 |
0.487 |
|
| 2008 |
Predith A, Ceder G, Wolverton C, Persson K, Mueller T. Ab initio prediction of ordered ground-state structures in ZrO2 -Y2 O3 Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/Physrevb.77.144104 |
0.493 |
|
| 2008 |
Sudik A, Yang J, Halliday D, Wolverton C. Hydrogen storage properties in (LiNH2)2-LiBH 4-(MgH2)x mixtures (X = 0.0-1.0) Journal of Physical Chemistry C. 112: 4384-4390. DOI: 10.1021/Jp711393K |
0.484 |
|
| 2008 |
To AC, Liu WK, Olson GB, Belytschko T, Chen W, Shephard MS, Chung YW, Ghanem R, Voorhees PW, Seidman DN, Wolverton C, Chen JS, Moran B, Freeman AJ, Tian R, et al. Materials integrity in microsystems: A framework for a petascale predictive-science-based multiscale modeling and simulation system Computational Mechanics. 42: 485-510. DOI: 10.1007/S00466-008-0267-1 |
0.48 |
|
| 2007 |
Siegel DJ, Wolverton C, Ozoliņš V. Thermodynamic guidelines for the prediction of hydrogen storage reactions and their application to destabilized hydride mixtures Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/Physrevb.76.134102 |
0.462 |
|
| 2007 |
Wolverton C, Ozoliņš V. Hydrogen storage in calcium alanate: First-principles thermodynamics and crystal structures Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/Physrevb.75.064101 |
0.459 |
|
| 2007 |
Siegel DJ, Wolverton C, Ozoliņš V. Reaction energetics and crystal structure of Li4 BN3 H10 from first principles Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/Physrevb.75.014101 |
0.487 |
|
| 2007 |
Yang J, Sudik A, Wolverton C. Destabilizing LiBH4 with a metal (M = Mg, Al, Ti, V, Cr, or Sc) or metal hydride (MH2 = MgH2, TiH2, or CaH 2) Journal of Physical Chemistry C. 111: 19134-19140. DOI: 10.1021/Jp076434Z |
0.499 |
|
| 2007 |
Sudik A, Yang J, Halliday D, Wolverton C. Kinetic improvement in the Mg(NH2)2-LiH storage system by product seeding Journal of Physical Chemistry C. 111: 6568-6573. DOI: 10.1021/Jp0683465 |
0.473 |
|
| 2007 |
Lewis GJ, Sachtler JWA, Low JJ, Lesch DA, Faheem SA, Dosek PM, Knight LM, Halloran L, Jensen CM, Yang J, Sudik A, Siegel DJ, Wolverton C, Ozolins V, Zhang S. High throughput screening of the ternary LiNH2-MgH2-LiBH4 phase diagram Journal of Alloys and Compounds. 446: 355-359. DOI: 10.1016/J.Jallcom.2007.04.028 |
0.53 |
|
| 2007 |
Yang J, Sudik A, Siegel DJ, Halliday D, Drews A, Carter RO, Wolverton C, Lewis GJ, Sachtler JWA, Low JJ, Faheem SA, Lesch DA, Ozolins V. Hydrogen storage properties of 2LiNH2 + LiBH4 + MgH2 Journal of Alloys and Compounds. 446: 345-349. DOI: 10.1016/J.Jallcom.2007.03.145 |
0.465 |
|
| 2007 |
Yang J, Sudik A, Wolverton C. Activation of hydrogen storage materials in the Li-Mg-N-H system: Effect on storage properties Journal of Alloys and Compounds. 430: 334-338. DOI: 10.1016/J.Jallcom.2006.05.039 |
0.481 |
|
| 2007 |
Wang Y, Liu ZK, Chen LQ, Wolverton C. First-principles calculations of β″-Mg5Si6/α-Al interfaces Acta Materialia. 55: 5934-5947. DOI: 10.1016/J.Actamat.2007.06.045 |
0.533 |
|
| 2007 |
Wolverton C. Solute-vacancy binding in aluminum Acta Materialia. 55: 5867-5872. DOI: 10.1016/J.Actamat.2007.06.039 |
0.496 |
|
| 2007 |
Akbarzadeh AR, Ozoliņš V, Wolverton C. First-principles determination of multicomponent hydride phase diagrams: Application to the Li-Mg-N-H system Advanced Materials. 19: 3233-3239. DOI: 10.1002/Adma.200700843 |
0.475 |
|
| 2006 |
Hafner J, Wolverton C, Ceder G. Toward Computational Materials Design: The Impact of Density Functional Theory on Materials Research Mrs Bulletin. 31: 659-668. DOI: 10.1557/Mrs2006.174 |
0.505 |
|
| 2006 |
Ravi C, Wolverton C, Ozoliņš V. Predicting metastable phase boundaries in Al-Cu alloys from first-principles calculations of free energies: The role of atomic vibrations Europhysics Letters. 73: 719-725. DOI: 10.1209/Epl/I2005-10462-X |
0.528 |
|
| 2006 |
Magyari-Köpe B, Ozoliņš V, Wolverton C. Theoretical prediction of low-energy crystal structures and hydrogen storage energetics in Li2 NH Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/Physrevb.73.220101 |
0.491 |
|
| 2006 |
Wolverton C, Ozoliņš V. First-principles aluminum database: Energetics of binary Al alloys and compounds Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/Physrevb.73.144104 |
0.534 |
|
| 2006 |
Nicholson DMC, Barabash RI, Ice GE, Sparks CJ, Lee Robertson J, Wolverton C. Relationship between pair and higher-order correlations in solid solutions and other Ising systems Journal of Physics Condensed Matter. 18: 11585-11594. DOI: 10.1088/0953-8984/18/50/013 |
0.47 |
|
| 2006 |
Allison J, Li M, Wolverton C, Su XM. Virtual aluminum castings: An industrial application of ICME Jom. 58: 28-35. DOI: 10.1007/S11837-006-0224-4 |
0.45 |
|
| 2006 |
Wolverton CM. Atomistic and microstructural modeling in aluminum cast alloy applications Tms Annual Meeting. 2006: 379. |
0.411 |
|
| 2005 |
Wang J, Wolverton C, Müller S, Liu ZK, Chen LQ. First-principles growth kinetics and morphological evolution of Cu nanoscale particles in Al Acta Materialia. 53: 2759-2764. DOI: 10.1016/J.Actamat.2005.02.035 |
0.511 |
|
| 2005 |
Ravi C, Wolverton C. Comparison of thermodynamic databases for 3xx and 6xxx aluminum alloys Metallurgical and Materials Transactions a: Physical Metallurgy and Materials Science. 36: 2013-2023. DOI: 10.1007/S11661-005-0322-X |
0.536 |
|
| 2005 |
Ozturk K, Zhong Y, Chen LQ, Wolverton C, Sofo JO, Liu ZK. Linking first-principles energetics to CALPHAD: An application to thermodynamic modeling of the Al-Ca binary system Metallurgical and Materials Transactions a: Physical Metallurgy and Materials Science. 36: 5-13. DOI: 10.1007/S11661-005-0133-0 |
0.504 |
|
| 2005 |
Liu ZK, Chen LQ, Raghavan P, Du Q, Sofo JO, Langer SA, Wolverton C. An integrated framework for multi-scale materials simulation and design Journal of Computer-Aided Materials Design. 11: 183-199. DOI: 10.1007/S10820-005-3173-2 |
0.512 |
|
| 2004 |
Vaithyanathan V, Wolverton C, Chen LQ. Modeling precipitate microstructure evolution in alloys with first-principles energetic information Materials Science Forum. 449: 19-24. DOI: 10.4028/Www.Scientific.Net/Msf.449-452.19 |
0.506 |
|
| 2004 |
Jiang C, Wolverton C, Sofo J, Chen LQ, Liu ZK. First-principles study of binary bcc alloys using special quasirandom structures Physical Review B - Condensed Matter and Materials Physics. 69: 214202-1-214202-10. DOI: 10.1103/Physrevb.69.214202 |
0.529 |
|
| 2004 |
Wolverton C, Ozoliņš V, Asta M. Hydrogen in aluminum: First-principles calculations of structure and thermodynamics Physical Review B - Condensed Matter and Materials Physics. 69: 144109-1-144109-16. DOI: 10.1103/Physrevb.69.144109 |
0.521 |
|
| 2004 |
Slane JA, Wolverton C, Gibala R. Carbon-vacancy interactions in austenitic alloys Materials Science and Engineering A. 370: 67-72. DOI: 10.1016/J.Msea.2003.08.073 |
0.494 |
|
| 2004 |
Ravi C, Wolverton C. First-principles study of crystal structure and stability of Al-Mg-Si-(Cu) precipitates Acta Materialia. 52: 4213-4227. DOI: 10.1016/J.Actamat.2004.05.037 |
0.535 |
|
| 2004 |
Vaithyanathan V, Wolverton C, Chen LQ. Multiscale modeling of θ′ precipitation in Al-Cu binary alloys Acta Materialia. 52: 2973-2987. DOI: 10.1016/J.Actamat.2004.03.001 |
0.535 |
|
| 2004 |
Zhong Y, Wolverton C, Chang YA, Liu ZK. A combined CALPHAD/first-principles remodeling of the thermodynamics of Al-Sr: Unsuspected ground state energies by "rounding up the (un)usual suspects" Acta Materialia. 52: 2739-2754. DOI: 10.1016/J.Actamat.2004.02.022 |
0.535 |
|
| 2004 |
Weakley-Bollin SC, Donlon W, Wolverton C, Jones JW, Allison JE. Modeling the age-hardening behavior of Al-Si-Cu alloys Metallurgical and Materials Transactions a: Physical Metallurgy and Materials Science. 35: 2407-2418. DOI: 10.1007/S11661-006-0221-9 |
0.506 |
|
| 2004 |
Slane JA, Wolverton C, Gibala R. Experimental and theoretical evidence for carbon-vacancy binding in austenite Metallurgical and Materials Transactions a: Physical Metallurgy and Materials Science. 35: 2239-2245. DOI: 10.1007/S11661-006-0203-Y |
0.486 |
|
| 2003 |
Boileau JM, Cloutier CA, Godlewski LA, Reeber-Symanski PA, Wolverton C, Allison JE. The dimensional stability of cast 319 aluminum Sae Technical Papers. DOI: 10.4271/2003-01-0822 |
0.485 |
|
| 2003 |
Bogicevic A, Wolverton C. Nature and strength of defect interactions in cubic stabilized zirconia Physical Review B - Condensed Matter and Materials Physics. 67: 241061-2410613. DOI: 10.1103/Physrevb.67.024106 |
0.514 |
|
| 2002 |
Vaithyanathan V, Wolverton C, Chen LQ. Multiscale modeling of precipitate microstructure evolution. Physical Review Letters. 88: 125503. PMID 11909473 DOI: 10.1103/Physrevlett.88.125503 |
0.506 |
|
| 2002 |
Wolverton C, Yan XY, Vijayaraghavan R, Ozoli V. Incorporating first-principles energetics in computational thermodynamics approaches Acta Materialia. 50: 2187-2197. DOI: 10.1016/S1359-6454(01)00430-X |
0.52 |
|
| 2001 |
Wolverton C, Ololiņs V. Entropically favored ordering: the metallurgy of Al(2)Cu revisited. Physical Review Letters. 86: 5518-21. PMID 11415290 DOI: 10.1103/Physrevlett.86.5518 |
0.493 |
|
| 2001 |
Chen LQ, Wolverton C, Vaithyanathan V, Liu ZK. Modeling solid-state phase transformations and microstructure evolution Mrs Bulletin. 26: 197-202. DOI: 10.1557/Mrs2001.42 |
0.468 |
|
| 2001 |
Müller S, Wolverton C, Wang LW, Zunger A. Prediction of alloy precipitate shapes from first principles Europhysics Letters. 55: 33-39. DOI: 10.1209/Epl/I2001-00377-0 |
0.498 |
|
| 2001 |
Bogicevic A, Wolverton C. Elastic reversal of electrostatically driven defect ordering in stabilized zirconia Europhysics Letters. 56: 393-399. DOI: 10.1209/Epl/I2001-00365-X |
0.488 |
|
| 2001 |
Bogicevic A, Wolverton C, Crosbie GM, Stechel EB. Defect ordering in aliovalently doped cubic zirconia from first principles Physical Review B - Condensed Matter and Materials Physics. 64: 141061-1410614. DOI: 10.1103/Physrevb.64.014106 |
0.475 |
|
| 2001 |
Wolverton C, Hass KC. Phase stability and structure of spinel-based transition aluminas Physical Review B - Condensed Matter and Materials Physics. 63: 241021-2410216. DOI: 10.1103/Physrevb.63.024102 |
0.526 |
|
| 2001 |
Wolverton C. Crystal structure and stability of complex precipitate phases in Al-Cu-Mg-(Si) and Al-Zn-Mg alloys Acta Materialia. 49: 3129-3142. DOI: 10.1016/S1359-6454(01)00229-4 |
0.557 |
|
| 2000 |
Wolverton C. First-principles theory of 250 000-atom coherent alloy microstructure Modelling and Simulation in Materials Science and Engineering. 8: 323-333. DOI: 10.1088/0965-0393/8/3/312 |
0.532 |
|
| 2000 |
Wolverton C, Ozolins V, Zunger A. Short-range-order types in binary alloys: a reflection of coherent phase stability Journal of Physics: Condensed Matter. 12: 2749-2768. DOI: 10.1088/0953-8984/12/12/314 |
0.543 |
|
| 2000 |
Müller S, Wolverton C, Wang L-, Zunger A. Predicting the size- and temperature-dependent shapes of precipitates in Al–Zn alloys Acta Materialia. 48: 4007-4020. DOI: 10.1016/S1359-6454(00)00209-3 |
0.489 |
|
| 1999 |
Müller S, Wang L, Zunger A, Wolverton C. Coherent phase stability in Al-Zn and Al-Cu fcc alloys: The role of the instability of fcc Zn Physical Review B. 60: 16448-16462. DOI: 10.1103/Physrevb.60.16448 |
0.506 |
|
| 1999 |
Wolverton C, Zunger A. Magnetic destabilization of Ni7Al Physical Review B. 59: 12165-12168. DOI: 10.1103/Physrevb.59.12165 |
0.405 |
|
| 1999 |
Wolverton C. First-principles prediction of equilibrium precipitate shapes in Al-Cu alloys Philosophical Magazine Letters. 79: 683-690. DOI: 10.1080/095008399176724 |
0.501 |
|
| 1998 |
Wolverton C. First-Principles Theory of Coherent Precipitation in Size-Mismatched Alloys Materials Science Forum. 469-472. DOI: 10.4028/Www.Scientific.Net/Msf.294-296.469 |
0.514 |
|
| 1998 |
Wolverton C. Prediction of Li Intercalation and Battery Voltages in Layered vs. Cubic Li[sub x]CoO[sub 2] Journal of the Electrochemical Society. 145: 2424. DOI: 10.1149/1.1838653 |
0.525 |
|
| 1998 |
Wolverton C, Zunger A. First-Principles Prediction of Vacancy Order-Disorder and Intercalation Battery Voltages inLixCoO2 Physical Review Letters. 81: 606-609. DOI: 10.1103/Physrevlett.81.606 |
0.519 |
|
| 1998 |
Ozoliņš V, Wolverton C, Zunger A. First-principles theory of vibrational effects on the phase stability of Cu-Au compounds and alloys Physical Review B. 58: R5897-R5900. DOI: 10.1103/Physrevb.58.R5897 |
0.54 |
|
| 1998 |
Ozoliņš V, Wolverton C, Zunger A. Cu-Au, Ag-Au, Cu-Ag, and Ni-Au intermetallics: First-principles study of temperature-composition phase diagrams and structures Physical Review B. 57: 6427-6443. DOI: 10.1103/Physrevb.57.6427 |
0.517 |
|
| 1998 |
Ozoliņš V, Wolverton C, Zunger A. Effects of anharmonic strain on the phase stability of epitaxial films and superlattices: Applications to noble metals Physical Review B. 57: 4816-4828. DOI: 10.1103/Physrevb.57.4816 |
0.516 |
|
| 1998 |
Wolverton C, Ozoliņš V, Zunger A. First-principles theory of short-range order in size-mismatched metal alloys: Cu-Au, Cu-Ag, and Ni-Au Physical Review B. 57: 4332-4348. DOI: 10.1103/Physrevb.57.4332 |
0.487 |
|
| 1998 |
Wolverton C, Zunger A. Cation and vacancy ordering in Li x CoO 2 Physical Review B. 57: 2242-2252. DOI: 10.1103/Physrevb.57.2242 |
0.481 |
|
| 1998 |
Ferreira LG, Wolverton C, Zunger A. Evaluating and improving the cluster variation method entropy functional for Ising alloys Journal of Chemical Physics. 108: 2912-2918. DOI: 10.1063/1.475695 |
0.499 |
|
| 1998 |
Ozoliņš V, Wolverton C, Zunger A. Strain-induced change in the elastically soft direction of epitaxially grown face-centered-cubic metals Applied Physics Letters. 72: 427-429. DOI: 10.1063/1.120778 |
0.482 |
|
| 1998 |
Kohan A, Tepesch P, Ceder G, Wolverton C. Computation of alloy phase diagrams at low temperatures Computational Materials Science. 9: 389-396. DOI: 10.1016/S0927-0256(97)00168-7 |
0.52 |
|
| 1997 |
Wolverton C, Zunger A. First-Principles Theory of Cation and Intercalation Ordering in LixCoO2 Mrs Proceedings. 496. DOI: 10.1557/Proc-496-77 |
0.531 |
|
| 1997 |
Wolverton C, Zunger A. Ni-Au: A testing ground for theories of phase stability Computational Materials Science. 8: 107-121. DOI: 10.1016/S0927-0256(97)00023-2 |
0.548 |
|
| 1997 |
Wolverton C, Zunger A, Schönfeld B. Invertible and non-invertible alloy Ising problems Solid State Communications. 101: 519-523. DOI: 10.1016/S0038-1098(96)00626-6 |
0.494 |
|
| 1996 |
Wolverton C, Zunger A, Froyen S, Wei S. Point-charge electrostatics in disordered alloys. Physical Review. B, Condensed Matter. 54: 7843-7856. PMID 9984459 DOI: 10.1103/Physrevb.54.7843 |
0.508 |
|
| 1995 |
Wolverton C, Zunger A. Ising-like description of structurally relaxed ordered and disordered alloys. Physical Review Letters. 75: 3162-3165. PMID 10059510 DOI: 10.1103/Physrevlett.75.3162 |
0.523 |
|
| 1995 |
Wolverton C, Zunger A. First-principles theory of short-range order, electronic excitations, and spin polarization in Ni-V and Pd-V alloys. Physical Review. B, Condensed Matter. 52: 8813-8828. PMID 9979872 DOI: 10.1103/Physrevb.52.8813 |
0.466 |
|
| 1995 |
McCormack R, de Fontaine D, Wolverton C, Ceder G. Nonempirical phase equilibria in the W-Mo-Cr system. Physical Review. B, Condensed Matter. 51: 15808-15822. PMID 9978557 DOI: 10.1103/Physrevb.51.15808 |
0.51 |
|
| 1995 |
Wolverton C, Zunger A. Short- and long-range order of the binary Madelung lattice. Physical Review. B, Condensed Matter. 51: 6876-6891. PMID 9977241 DOI: 10.1103/Physrevb.51.6876 |
0.497 |
|
| 1994 |
Wolverton C, Zunger A, Lu Z. Long- versus short-range order in Ni3V and Pd3V alloys. Physical Review. B, Condensed Matter. 49: 16058-16061. PMID 10010749 DOI: 10.1103/Physrevb.49.16058 |
0.469 |
|
| 1994 |
Wolverton C, de Fontaine D. Site substitution of ternary additions to Ni3Al ( gamma ') from electronic-structure calculations. Physical Review. B, Condensed Matter. 49: 12351-12354. PMID 10010129 DOI: 10.1103/Physrevb.49.12351 |
0.514 |
|
| 1994 |
Wolverton C, de Fontaine D. Cluster expansions of alloy energetics in ternary intermetallics. Physical Review. B, Condensed Matter. 49: 8627-8642. PMID 10009642 DOI: 10.1103/Physrevb.49.8627 |
0.471 |
|
| 1994 |
Wolverton C, Zunger A. Comparison of two cluster-expansion methods for the energetics of Pd-V alloys. Physical Review. B, Condensed Matter. 50: 10548-10560. PMID 9975152 DOI: 10.1103/Physrevb.50.10548 |
0.506 |
|
| 1994 |
Fontaine Dd, Wolverton C. Cluster Approach to First-Principles Thermodynamics of Crystals Progress of Theoretical Physics Supplement. 115: 115-130. DOI: 10.1143/Ptps.115.115 |
0.544 |
|
| 1994 |
Ouannasser S, Eugène J, Dreyssé H, Wolverton C, Fontaine Dd. Study of surface segregation and order in AgPd alloys Surface Science. 826-831. DOI: 10.1016/0039-6028(94)91499-0 |
0.512 |
|
| 1993 |
Wolverton C, de Fontaine D, Dreyssé H. Global volume relaxations and phase stability in disordered Pd-Rh alloys. Physical Review. B, Condensed Matter. 48: 5766-5778. PMID 10009109 DOI: 10.1103/Physrevb.48.5766 |
0.513 |
|
| 1993 |
Wolverton C, Ceder G, de Fontaine D, Dreyssé H. Ab initio determination of structural stability in fcc-based transition-metal alloys. Physical Review. B, Condensed Matter. 48: 726-747. PMID 10007929 DOI: 10.1103/Physrevb.48.726 |
0.538 |
|
| 1992 |
Wolverton C, Ceder G, de Fontaine D, Dreyssé H. Ab initio ground-state study with fourth-nearest-neighbor cluster interactions for fcc Pd-V alloys. Physical Review. B, Condensed Matter. 45: 13105-13108. PMID 10001385 DOI: 10.1103/Physrevb.45.13105 |
0.498 |
|
| 1992 |
Wolverton C, De Fontaine D. Electronic Structure of Ordered and Disordered Ternary Intermetallics Mrs Proceedings. 291. DOI: 10.1557/Proc-291-431 |
0.534 |
|
| 1992 |
Wolverton C, Fontaine DD, Dreysse H, Ceder G. Electronic Structure of Substitutionally Disordered Alloys: Direct Configurational Averaging Mrs Proceedings. 278. DOI: 10.1557/Proc-278-307 |
0.532 |
|
| 1992 |
de Fontaine D, Wolverton C, Asta M, Ceder G. Prediction of ordered superstructure phase equilibria Journal of Phase Equilibria. 13: 344-348. DOI: 10.1007/Bf02674979 |
0.498 |
|
| 1991 |
Wolverton C, Asta M, Dreyssé H, de Fontaine D. Effective cluster interactions from cluster-variation formalism. II. Physical Review. B, Condensed Matter. 44: 4914-4924. PMID 9998298 DOI: 10.1103/Physrevb.44.4914 |
0.477 |
|
| 1991 |
Wolverton C, Ceder G, Fontaine DD, Dreyssé H. Ground State Searches in Fcc Intermetallics Mrs Proceedings. 253. DOI: 10.1557/Proc-253-243 |
0.522 |
|
| 1991 |
Riedinger R, Dreyssé H, Ceder G, Wolverton C, de Fontaine D. Electronic structure of disordered alloy described with a reduced set of configurations Solid State Communications. 80: 489-492. DOI: 10.1016/0038-1098(91)90057-3 |
0.509 |
|
| 1990 |
Wolverton C, Dreysse H, Fontaine DD. A Comparison of the Direct Configurational Averaging and Connolly-Williams Methods of Obtaining Effective Pair Interactions in Substitutionally Disordered Alloys Mrs Proceedings. 193. DOI: 10.1557/Proc-193-183 |
0.51 |
|
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