Year |
Citation |
Score |
2020 |
Vázquez-Fernández I, Mariotti S, Hutter OS, Birkett M, Veal TD, Hobson TDC, Phillips LJ, Danos L, Nayak PK, Snaith HJ, Xie W, Sherburne MP, Asta M, Durose K. Vacancy-Ordered Double Perovskite CsTeI Thin Films for Optoelectronics. Chemistry of Materials : a Publication of the American Chemical Society. 32: 6676-6684. PMID 32952296 DOI: 10.1021/Acs.Chemmater.0C02150 |
0.407 |
|
2020 |
Zhang R, Zhao S, Ding J, Chong Y, Jia T, Ophus C, Asta M, Ritchie RO, Minor AM. Short-range order and its impact on the CrCoNi medium-entropy alloy. Nature. 581: 283-287. PMID 32433617 DOI: 10.1038/S41586-020-2275-Z |
0.402 |
|
2020 |
Liu H, Asta M, Walle Avd. Computational Assessment of the Efficacy of Oxidation-Resistant Iridium Coatings for Multiple Principal Component Rhenium Substitutes Scripta Materialia. 189: 16-20. DOI: 10.1016/J.Scriptamat.2020.07.050 |
0.303 |
|
2020 |
Raman S, Hoyt JJ, Saidi P, Asta M. Molecular dynamics study of the thermodynamic and kinetic properties of the solid-liquid interface in FeMn Computational Materials Science. 182: 109773. DOI: 10.1016/J.Commatsci.2020.109773 |
0.413 |
|
2020 |
Abu-Odeh A, Cottura M, Asta M. Insights into Dislocation Climb Efficiency in FCC Metals from Atomistic Simulations Acta Materialia. 193: 172-181. DOI: 10.1016/J.Actamat.2020.04.047 |
0.39 |
|
2019 |
Zhang R, Zhao S, Ophus C, Deng Y, Vachhani SJ, Ozdol B, Traylor R, Bustillo KC, Morris JW, Chrzan DC, Asta M, Minor AM. Direct imaging of short-range order and its impact on deformation in Ti-6Al. Science Advances. 5: eaax2799. PMID 31853495 DOI: 10.1126/Sciadv.Aax2799 |
0.353 |
|
2019 |
Lin J, Chen H, Gao Y, Cai Y, Jin J, Etman AS, Kang J, Lei T, Lin Z, Folgueras MC, Quan LN, Kong Q, Sherburne M, Asta M, Sun J, et al. Pressure-induced semiconductor-to-metal phase transition of a charge-ordered indium halide perovskite. Proceedings of the National Academy of Sciences of the United States of America. PMID 31685626 DOI: 10.1073/Pnas.1907576116 |
0.329 |
|
2019 |
Pekin TC, Ding J, Gammer C, Ozdol B, Ophus C, Asta M, Ritchie RO, Minor AM. Direct measurement of nanostructural change during in situ deformation of a bulk metallic glass. Nature Communications. 10: 2445. PMID 31164643 DOI: 10.1038/S41467-019-10416-5 |
0.339 |
|
2019 |
Cui J, Olmsted DL, Mehta AK, Asta M, Hayes S. NMR Crystallography: Evaluation of Hydrogen Positions in Hydromagnesite by ¹³C{¹H} REDOR Solid-State NMR and Density Functional Theory Calculation of Chemical Shielding Tensors. Angewandte Chemie (International Ed. in English). PMID 30672073 DOI: 10.1002/Anie.201813306 |
0.331 |
|
2019 |
Walle Avd, Asta M. High-throughput calculations in the context of alloy design Mrs Bulletin. 44: 252-256. DOI: 10.1557/Mrs.2019.71 |
0.313 |
|
2019 |
Walle Avd, Sabisch JEC, Minor AM, Asta M. Identifying rhenium substitute candidate multiprincipal-element alloys from electronic structure and thermodynamic criteria Journal of Materials Research. 34: 3296-3304. DOI: 10.1557/Jmr.2019.179 |
0.39 |
|
2019 |
Cai Y, Xie W, Teng YT, Harikesh PC, Ghosh B, Huck P, Persson KA, Mathews N, Mhaisalkar SG, Sherburne M, Asta M. High-throughput Computational Study of Halide Double Perovskite Inorganic Compounds Chemistry of Materials. 31: 5392-5401. DOI: 10.1021/Acs.Chemmater.9B00116 |
0.444 |
|
2019 |
Sun R, Asta M, Walle Avd. First-principles thermal compatibility between Ru-based Re-substitute alloys and Ir coatings Computational Materials Science. 170: 109199. DOI: 10.1016/J.Commatsci.2019.109199 |
0.305 |
|
2018 |
Ding J, Yu Q, Asta M, Ritchie RO. Tunable stacking fault energies by tailoring local chemical order in CrCoNi medium-entropy alloys. Proceedings of the National Academy of Sciences of the United States of America. PMID 30127034 DOI: 10.1073/Pnas.1808660115 |
0.377 |
|
2018 |
Tan H, Che F, Wei M, Zhao Y, Saidaminov MI, Todorović P, Broberg D, Walters G, Tan F, Zhuang T, Sun B, Liang Z, Yuan H, Fron E, Kim J, ... ... Asta M, et al. Dipolar cations confer defect tolerance in wide-bandgap metal halide perovskites. Nature Communications. 9: 3100. PMID 30082722 DOI: 10.1038/S41467-018-05531-8 |
0.305 |
|
2018 |
Walukiewicz W, Rey-Stolle I, Han G, Jaquez M, Broberg D, Xie W, Sherburne M, Mathews N, Asta M. Bistable Amphoteric Native Defect Model of Perovskite Photovoltaics. The Journal of Physical Chemistry Letters. PMID 29938512 DOI: 10.1021/Acs.Jpclett.8B01446 |
0.419 |
|
2018 |
Freitas R, Rudd RE, Asta M, Frolov T. Free energy of grain boundary phases: Atomistic calculations for Σ5(310)[001] grain boundary in Cu Physical Review Materials. 2. DOI: 10.1103/Physrevmaterials.2.093603 |
0.741 |
|
2018 |
Ding J, Asta M, Ritchie RO. Melts of CrCoNi-based high-entropy alloys: Atomic diffusion and electronic/atomic structure from ab initio simulation Applied Physics Letters. 113: 111902. DOI: 10.1063/1.5045216 |
0.422 |
|
2018 |
Freitas R, Asta M, Bulatov VV. Quantum effects on dislocation motion from ring-polymer molecular dynamics Arxiv: Materials Science. 4: 1-6. DOI: 10.1038/S41524-018-0112-9 |
0.301 |
|
2018 |
Angsten T, Martin LW, Asta M. Electronic and Polar Properties of Vanadate Compounds Stabilized by Epitaxial Strain Chemistry of Materials. 30: 5870-5877. DOI: 10.1021/Acs.Chemmater.8B01499 |
0.368 |
|
2018 |
Popović M, Olmsted D, Bolind A, Asta M, Sohn S, Schroers J, Shao R, Hosemann P. A study of the effects of minor additives to Pb-Bi eutectic: Designing novel Pb-Bi-X liquid alloys for heat transfer applications Materials & Design. 159: 240-251. DOI: 10.1016/J.Matdes.2018.08.044 |
0.389 |
|
2018 |
Broberg D, Medasani B, Zimmermann NE, Yu G, Canning A, Haranczyk M, Asta M, Hautier G. PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators Computer Physics Communications. 226: 165-179. DOI: 10.1016/J.Cpc.2018.01.004 |
0.338 |
|
2018 |
Hoyt JJ, Raman S, Ma N, Asta M. Unusual temperature dependence of the solid-liquid interfacial free energy in the Cu-Zr system Computational Materials Science. 154: 303-308. DOI: 10.1016/J.Commatsci.2018.07.050 |
0.424 |
|
2018 |
Popovic MP, Chen K, Shen H, Stan CV, Olmsted DL, Tamura N, Asta M, Abad MD, Hosemann P. A study of deformation and strain induced in bulk by the oxide layers formation on a Fe-Cr-Al alloy in high-temperature liquid Pb-Bi eutectic Acta Materialia. 151: 301-309. DOI: 10.1016/J.Actamat.2018.03.041 |
0.344 |
|
2018 |
Liang H, Laird BB, Asta M, Yang Y. In-plane characterization of structural and thermodynamic properties for steps at faceted chemically heterogeneous solid/liquid interfaces Acta Materialia. 143: 329-337. DOI: 10.1016/J.Actamat.2017.09.059 |
0.663 |
|
2018 |
Popovic MP, Yang Y, Bolind AM, Ozdol VB, Olmsted DL, Asta M, Hosemann P. Transmission Electron Microscopy (TEM) Study of the Oxide Layers Formed on Fe-12Cr-4Al Ferritic Alloy in an Oxygenated Pb-Bi Environment at 800°C Jom. 70: 1471-1477. DOI: 10.1007/S11837-018-2951-8 |
0.377 |
|
2017 |
Freitas R, Frolov T, Asta M. Capillary fluctuations of surface steps: An atomistic simulation study for the model Cu(111) system. Physical Review. E. 96: 043308. PMID 29347604 DOI: 10.1103/Physreve.96.043308 |
0.795 |
|
2017 |
Ding J, Asta M, Ritchie RO. On the question of fractal packing structure in metallic glasses. Proceedings of the National Academy of Sciences of the United States of America. PMID 28743756 DOI: 10.1073/Pnas.1705723114 |
0.328 |
|
2017 |
Winter IS, de Jong M, Asta M, Chrzan DC. Computing elastic anisotropy to discover gum-metal-like structural alloys Physical Review Materials. 1. DOI: 10.1103/Physrevmaterials.1.030601 |
0.317 |
|
2017 |
Toher C, Oses C, Plata JJ, Hicks D, Rose F, Levy O, de Jong M, Asta M, Fornari M, Buongiorno Nardelli M, Curtarolo S. Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids Physical Review Materials. 1. DOI: 10.1103/Physrevmaterials.1.015401 |
0.324 |
|
2017 |
Freitas R, Frolov T, Asta M. Step free energies at faceted solid surfaces: Theory and atomistic calculations for steps on the Cu(111) surface Physical Review B. 95: 155444. DOI: 10.1103/Physrevb.95.155444 |
0.72 |
|
2017 |
Poschmann M, Asta M, Chrzan DC. Convergence of calculated dislocation core structures in hexagonal close packed titanium Modelling and Simulation in Materials Science and Engineering. 26: 014003. DOI: 10.1088/1361-651X/Aa9Ba9 |
0.329 |
|
2017 |
Chakraborty S, Xie W, Mathews N, Sherburne M, Ahuja R, Asta M, Mhaisalkar SG. Rational Design: A High-Throughput Computational Screening and Experimental Validation Methodology for Lead-Free and Emergent Hybrid Perovskites Acs Energy Letters. 2: 837-845. DOI: 10.1021/Acsenergylett.7B00035 |
0.426 |
|
2017 |
Cai Y, Xie W, Ding H, Chen Y, Thirumal K, Wong LH, Mathews N, Mhaisalkar SG, Sherburne M, Asta M. Computational Study of Halide Perovskite-Derived A2BX6 Inorganic Compounds: Chemical Trends in Electronic Structure and Structural Stability Chemistry of Materials. 29: 7740-7749. DOI: 10.1021/Acs.Chemmater.7B02013 |
0.445 |
|
2017 |
Thirumal K, Chong WK, Xie W, Ganguly R, Muduli SK, Sherburne M, Asta M, Mhaisalkar S, Sum TC, Soo HS, Mathews N. Morphology-Independent Stable White-Light Emission from Self-Assembled Two-Dimensional Perovskites Driven by Strong Exciton–Phonon Coupling to the Organic Framework Chemistry of Materials. 29: 3947-3953. DOI: 10.1021/Acs.Chemmater.7B00073 |
0.391 |
|
2017 |
Saidi P, Freitas R, Frolov T, Asta M, Hoyt J. Free energy of steps at faceted (1 1 1) solid-liquid interfaces in the Si-Al system calculated using capillary fluctuation method Computational Materials Science. 134: 184-189. DOI: 10.1016/J.Commatsci.2017.03.044 |
0.721 |
|
2017 |
Radetic T, Johnson E, Olmsted DL, Yang Y, Laird BB, Asta M, Dahmen U. Step-controlled Brownian motion of nanosized liquid Pb inclusions in a solid Al matrix Acta Materialia. 141: 427-433. DOI: 10.1016/J.Actamat.2017.09.040 |
0.6 |
|
2017 |
Rawlings MJ, Liebscher CH, Asta M, Dunand DC. Effect of titanium additions upon microstructure and properties of precipitation-strengthened Fe-Ni-Al-Cr ferritic alloys Acta Materialia. 128: 103-112. DOI: 10.1016/J.Actamat.2017.02.028 |
0.328 |
|
2016 |
Ding J, Cheng YQ, Sheng H, Asta M, Ritchie RO, Ma E. Universal structural parameter to quantitatively predict metallic glass properties. Nature Communications. 7: 13733. PMID 27941922 DOI: 10.1038/Ncomms13733 |
0.324 |
|
2016 |
Solomon JM, Shamblin J, Lang M, Navrotsky A, Asta M. Chemical ordering in substituted fluorite oxides: a computational investigation of Ho2Zr2O7 and RE2Th2O7 (RE=Ho, Y, Gd, Nd, La). Scientific Reports. 6: 38772. PMID 27941870 DOI: 10.1038/Srep38772 |
0.375 |
|
2016 |
de Jong M, Chen W, Notestine R, Persson K, Ceder G, Jain A, Asta M, Gamst A. A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds. Scientific Reports. 6: 34256. PMID 27694824 DOI: 10.1038/Srep34256 |
0.473 |
|
2016 |
Wang Z, Olmsted DL, Asta M, Laird BB. Electric potential calculation in molecular simulation of electric double layer capacitors. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 28: 464006. PMID 27624573 DOI: 10.1088/0953-8984/28/46/464006 |
0.556 |
|
2016 |
Guo X, Tiferet E, Qi L, Solomon JM, Lanzirotti A, Newville M, Engelhard MH, Kukkadapu RK, Wu D, Ilton ES, Asta M, Sutton SR, Xu H, Navrotsky A. U(v) in metal uranates: a combined experimental and theoretical study of MgUO4, CrUO4, and FeUO4. Dalton Transactions (Cambridge, England : 2003). PMID 26854913 DOI: 10.1039/C6Dt00066E |
0.341 |
|
2016 |
Ding J, Asta M, Ritchie RO. Anomalous structure-property relationships in metallic glasses through pressure-mediated glass formation Physical Review B - Condensed Matter and Materials Physics. 93. DOI: 10.1103/Physrevb.93.140204 |
0.347 |
|
2016 |
De Jong M, Qi L, Olmsted DL, Van De Walle A, Asta M. Calculations of planar defect energies in substitutional alloys using the special-quasirandom-structure approach Physical Review B - Condensed Matter and Materials Physics. 93. DOI: 10.1103/Physrevb.93.094101 |
0.405 |
|
2016 |
Zhu H, Hautier G, Aydemir U, Gibbs ZM, Li G, Bajaj S, Pöhls JH, Broberg D, Chen W, Jain A, White MA, Asta M, Snyder GJ, Persson K, Ceder G. Erratum: Computational and experimental investigation of TmAgTe2 and: XYZ 2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening (Journal of Materials Chemistry C (2015) 3 (10554-10565)) Journal of Materials Chemistry C. 4: 4331. DOI: 10.1039/C6Tc90077A |
0.462 |
|
2016 |
Chen W, Pöhls JH, Hautier G, Broberg D, Bajaj S, Aydemir U, Gibbs ZM, Zhu H, Asta M, Snyder GJ, Meredig B, White MA, Persson K, Jain A. Understanding thermoelectric properties from high-throughput calculations: Trends, insights, and comparisons with experiment Journal of Materials Chemistry C. 4: 4414-4426. DOI: 10.1039/C5Tc04339E |
0.341 |
|
2016 |
Aydemir U, Pöhls JH, Zhu H, Hautier G, Bajaj S, Gibbs ZM, Chen W, Li G, Ohno S, Broberg D, Kang SD, Asta M, Ceder G, White MA, Persson K, et al. YCuTe2: A member of a new class of thermoelectric materials with CuTe4-based layered structure Journal of Materials Chemistry A. 4: 2461-2472. DOI: 10.1039/C5Ta10330D |
0.526 |
|
2016 |
Markus IM, Engelke S, Shirpour M, Asta M, Doeff M. Experimental and Computational Investigation of Lepidocrocite Anodes for Sodium-Ion Batteries Chemistry of Materials. 28: 4284-4291. DOI: 10.1021/Acs.Chemmater.6B01074 |
0.77 |
|
2016 |
Beeler B, Asta M, Hosemann P, Grønbech-Jensen N. Effect of strain and temperature on the threshold displacement energy in body-centered cubic iron Journal of Nuclear Materials. 474: 113-119. DOI: 10.1016/J.Jnucmat.2016.03.017 |
0.337 |
|
2016 |
Frolov T, Asta M, Mishin Y. Phase transformations at interfaces: Observations from atomistic modeling Current Opinion in Solid State & Materials Science. 20: 308-315. DOI: 10.1016/J.Cossms.2016.05.003 |
0.729 |
|
2016 |
Freitas R, Asta M, De Koning M. Nonequilibrium free-energy calculation of solids using LAMMPS Computational Materials Science. 112: 333-341. DOI: 10.1016/J.Commatsci.2015.10.050 |
0.385 |
|
2015 |
Ding J, Ma E, Asta M, Ritchie RO. Second-Nearest-Neighbor Correlations from Connection of Atomic Packing Motifs in Metallic Glasses and Liquids. Scientific Reports. 5: 17429. PMID 26616762 DOI: 10.1038/Srep17429 |
0.34 |
|
2015 |
de Jong M, Chen W, Geerlings H, Asta M, Persson KA. A database to enable discovery and design of piezoelectric materials. Scientific Data. 2: 150053. PMID 26451252 DOI: 10.1038/Sdata.2015.53 |
0.339 |
|
2015 |
Niu K, Frolov T, Xin HL, Wang J, Asta M, Zheng H. Bubble nucleation and migration in a lead-iron hydr(oxide) core-shell nanoparticle. Proceedings of the National Academy of Sciences of the United States of America. PMID 26438864 DOI: 10.1073/Pnas.1510342112 |
0.675 |
|
2015 |
de Jong M, Kacher J, Sluiter MH, Qi L, Olmsted DL, van de Walle A, Morris JW, Minor AM, Asta M. Electronic Origins of Anomalous Twin Boundary Energies in Hexagonal Close Packed Transition Metals. Physical Review Letters. 115: 065501. PMID 26296121 DOI: 10.1103/Physrevlett.115.065501 |
0.648 |
|
2015 |
Wolff-Goodrich S, Lin F, Markus IM, Nordlund D, Xin HL, Asta M, Doeff MM. Tailoring the surface properties of LiNi0.4Mn0.4Co0.2O2 by titanium substitution for improved high voltage cycling performance. Physical Chemistry Chemical Physics : Pccp. 17: 21778-81. PMID 26247817 DOI: 10.1039/C5Cp03228H |
0.759 |
|
2015 |
Palanisamy P, Jong Md, Asta M, Howe JM. Examination of the electronic structure of crystalline and liquid Al versus temperature by in situ electron energy-loss spectroscopy (EELS). Micron (Oxford, England : 1993). 76: 14-8. PMID 26021258 DOI: 10.1016/J.Micron.2015.05.006 |
0.337 |
|
2015 |
de Jong M, Chen W, Angsten T, Jain A, Notestine R, Gamst A, Sluiter M, Krishna Ande C, van der Zwaag S, Plata JJ, Toher C, Curtarolo S, Ceder G, Persson KA, Asta M. Charting the complete elastic properties of inorganic crystalline compounds. Scientific Data. 2: 150009. PMID 25984348 DOI: 10.1038/Sdata.2015.9 |
0.466 |
|
2015 |
Yu Q, Qi L, Tsuru T, Traylor R, Rugg D, Morris JW, Asta M, Chrzan DC, Minor AM. Metallurgy. Origin of dramatic oxygen solute strengthening effect in titanium. Science (New York, N.Y.). 347: 635-9. PMID 25657243 DOI: 10.1126/Science.1260485 |
0.315 |
|
2015 |
Frolov T, Asta M, Mishin Y. Segregation-induced phase transformations in grain boundaries Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/Physrevb.92.020103 |
0.714 |
|
2015 |
Wolff-Goodrich S, Hanken BE, Solomon JM, Asta M. Special quasirandom structure modeling of fluorite-structured oxide solid solutions with aliovalent cation substitutions Modelling and Simulation in Materials Science and Engineering. 23. DOI: 10.1088/0965-0393/23/5/055001 |
0.318 |
|
2015 |
Zhu H, Hautier G, Aydemir U, Gibbs ZM, Li G, Bajaj S, Pöhls JH, Broberg D, Chen W, Jain A, White MA, Asta M, Snyder GJ, Persson K, Ceder G. Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening Journal of Materials Chemistry C. 3: 10554-10565. DOI: 10.1039/C5Tc01440A |
0.501 |
|
2015 |
Krishnamoorthy T, Ding H, Yan C, Leong WL, Baikie T, Zhang Z, Sherburne M, Li S, Asta M, Mathews N, Mhaisalkar SG. Lead-free germanium iodide perovskite materials for photovoltaic applications Journal of Materials Chemistry A. 3: 23829-23832. DOI: 10.1039/C5Ta05741H |
0.315 |
|
2015 |
Ni C, Ding H, Asta M, Jin X. Computational study of <11-00> symmetric tilt grain boundaries in Mg and Ti Scripta Materialia. DOI: 10.1016/J.Scriptamat.2015.07.028 |
0.336 |
|
2015 |
Ding H, Medasani B, Chen W, Persson KA, Haranczyk M, Asta M. PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds Computer Physics Communications. 193: 118-123. DOI: 10.1016/J.Cpc.2015.03.015 |
0.338 |
|
2015 |
Medasani B, Haranczyk M, Canning A, Asta M. Vacancy formation energies in metals: A comparison of MetaGGA with LDA and GGA exchange-correlation functionals Computational Materials Science. 101: 96-107. DOI: 10.1016/J.Commatsci.2015.01.018 |
0.344 |
|
2015 |
Zhang L, Solomon JM, Asta M, Navrotsky A. A combined calorimetric and computational study of the energetics of rare earth substituted UO2 systems Acta Materialia. 97: 191-198. DOI: 10.1016/J.Actamat.2015.06.048 |
0.311 |
|
2015 |
Liebscher CH, Radmilovi? VR, Dahmen U, Vo NQ, Dunand DC, Asta M, Ghosh G. A hierarchical microstructure due to chemical ordering in the bcc lattice: Early stages of formation in a ferritic Fe-Al-Cr-Ni-Ti alloy Acta Materialia. 92: 220-232. DOI: 10.1016/J.Actamat.2015.03.043 |
0.35 |
|
2014 |
Markus IM, Lin F, Kam KC, Asta M, Doeff MM. Computational and Experimental Investigation of Ti Substitution in Li1(NixMnxCo1-2x-yTiy)O2 for Lithium Ion Batteries. The Journal of Physical Chemistry Letters. 5: 3649-55. PMID 26278733 DOI: 10.1021/Jz5017526 |
0.777 |
|
2014 |
Wang Z, Yang Y, Olmsted DL, Asta M, Laird BB. Evaluation of the constant potential method in simulating electric double-layer capacitors. The Journal of Chemical Physics. 141: 184102. PMID 25399127 DOI: 10.1063/1.4899176 |
0.576 |
|
2014 |
Frolov T, Carter WC, Asta M. Capillary instability in nanowire geometries. Nano Letters. 14: 3577-81. PMID 24842073 DOI: 10.1021/Nl501214P |
0.693 |
|
2014 |
Lin F, Markus IM, Nordlund D, Weng TC, Asta MD, Xin HL, Doeff MM. Surface reconstruction and chemical evolution of stoichiometric layered cathode materials for lithium-ion batteries Nature Communications. 5: 3529. PMID 24670975 DOI: 10.1038/Ncomms4529 |
0.738 |
|
2014 |
Saidi P, Frolov T, Hoyt JJ, Asta M. An angular embedded atom method interatomic potential for the aluminum-silicon system Modelling and Simulation in Materials Science and Engineering. 22. DOI: 10.1088/0965-0393/22/5/055010 |
0.713 |
|
2014 |
Kramer MJ, Mendelev MI, Asta M. Structure of liquid Al and Al67Mg33 alloy: Comparison between experiment and simulation Philosophical Magazine. 94: 1876-1892. DOI: 10.1080/14786435.2014.886786 |
0.348 |
|
2014 |
Solomon JM, Adelstein N, De Jonghe LC, Asta M. First principles study of pyrophosphate defects and dopant-defect interactions in stronium-doped lanthanum orthophosphate Journal of Materials Chemistry A. 2: 1047-1053. DOI: 10.1039/C3Ta13349D |
0.35 |
|
2014 |
Frolov T, Carter WC, Asta M. Capillary instability in nanowire geometries Nano Letters. 14: 3577-3581. DOI: 10.1021/nl501214p |
0.635 |
|
2014 |
Markus IM, Lin F, Kam KC, Asta M, Doeff MM. Computational and experimental investigation of Ti substitution in Li1(NixMnxCo1-2x-yTiy)O2 for lithium ion batteries Journal of Physical Chemistry Letters. 5: 3649-3655. DOI: 10.1021/jz5017526 |
0.731 |
|
2014 |
Ding H, Lin H, Sadigh B, Zhou F, Ozoliņš V, Asta M. Computational investigation of electron small polarons in α-MoO 3 Journal of Physical Chemistry C. 118: 15565-15572. DOI: 10.1021/Jp503065X |
0.344 |
|
2014 |
Aguirre JC, Ferreira A, Ding H, Jenekhe SA, Kopidakis N, Asta M, Pilon L, Rubin Y, Tolbert SH, Schwartz BJ, Dunn B, Ozolins V. Panoramic view of electrochemical pseudocapacitor and organic solar cell research in molecularly engineered energy materials (MEEM) Journal of Physical Chemistry C. 118: 19505-19523. DOI: 10.1021/Jp501047J |
0.325 |
|
2014 |
Markus IM, Adelstein N, Asta M, De Jonghe LC. Ab initio calculation of proton transport in DyPO4 Journal of Physical Chemistry C. 118: 5073-5080. DOI: 10.1021/Jp409962X |
0.769 |
|
2014 |
Ray KG, Olmsted DL, Burton JMR, Houndonougbo Y, Laird BB, Asta M. Gas membrane selectivity enabled by zeolitic imidazolate framework electrostatics Chemistry of Materials. 26: 3976-3985. DOI: 10.1021/Cm5015477 |
0.562 |
|
2014 |
Alexandrov V, Grønbech-Jensen N, Navrotsky A, Asta M. Theoretical study of mixing energetics in homovalent fluorite-structured oxide solid solutions Journal of Nuclear Materials. 444: 292-297. DOI: 10.1016/J.Jnucmat.2013.10.001 |
0.32 |
|
2014 |
Solomon JM, Alexandrov V, Sadigh B, Navrotsky A, Asta M. Computational study of the energetics and defect clustering tendencies for Y- and La-doped UO2 Acta Materialia. 78: 282-289. DOI: 10.1016/J.Actamat.2014.06.052 |
0.353 |
|
2014 |
Woodward C, Van De Walle A, Asta M, Trinkle DR. First-principles study of interfacial boundaries in Ni-Ni3Al Acta Materialia. 75: 60-70. DOI: 10.1016/J.Actamat.2014.04.056 |
0.63 |
|
2014 |
Vo NQ, Liebscher CH, Rawlings MJS, Asta M, Dunand DC. Creep properties and microstructure of a precipitation-strengthened ferritic Fe-Al-Ni-Cr alloy Acta Materialia. 71: 89-99. DOI: 10.1016/J.Actamat.2014.02.020 |
0.34 |
|
2014 |
Ding H, Razumovskiy VI, Asta M. Self diffusion anomaly in ferromagnetic metals: A density-functional-theory investigation of magnetically ordered and disordered Fe and Co Acta Materialia. 70: 130-136. DOI: 10.1016/J.Actamat.2014.01.025 |
0.306 |
|
2014 |
Asta M. Computational materials discovery and design Jom. 66: 364-365. DOI: 10.1007/S11837-014-0887-1 |
0.332 |
|
2013 |
Frolov T, Divinski SV, Asta M, Mishin Y. Effect of interface phase transformations on diffusion and segregation in high-angle grain boundaries. Physical Review Letters. 110: 255502. PMID 23829744 DOI: 10.1103/Physrevlett.110.255502 |
0.723 |
|
2013 |
Ophus C, Santala MK, Asta M, Radmilovic V. Structure and phase transitions at the interface between α-Al2O3 and Pt. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 25: 232202. PMID 23696247 DOI: 10.1088/0953-8984/25/23/232202 |
0.39 |
|
2013 |
Frolov T, Olmsted DL, Asta M, Mishin Y. Structural phase transformations in metallic grain boundaries. Nature Communications. 4: 1899. PMID 23695693 DOI: 10.1038/Ncomms2919 |
0.709 |
|
2013 |
Ozoliņš V, Zhou F, Asta M. Ruthenia-based electrochemical supercapacitors: insights from first-principles calculations. Accounts of Chemical Research. 46: 1084-93. PMID 23560700 DOI: 10.1021/Ar3002987 |
0.383 |
|
2013 |
Yang Y, Asta M, Laird BB. Solid-liquid interfacial premelting. Physical Review Letters. 110: 096102. PMID 23496728 DOI: 10.1103/Physrevlett.110.096102 |
0.621 |
|
2013 |
Mašín M, Kotrla M, Yang B, Asta M, Jahma MO, Ala-Nissila T. Multiscale modeling of submonolayer growth for Fe/Mo (110) European Physical Journal B. 86: 359. DOI: 10.1140/Epjb/E2013-40440-5 |
0.327 |
|
2013 |
Frolov T, Divinski SV, Asta M, Mishin Y. Effect of interface phase transformations on diffusion and segregation in high-angle grain boundaries Physical Review Letters. 110. DOI: 10.1103/PhysRevLett.110.255502 |
0.674 |
|
2013 |
Ray KG, Olmsted DL, Houndonougbo Y, Laird BB, Asta M. Origins of CH4/CO2 adsorption selectivity in zeolitic imidazolate frameworks: A van der waals density functional study Journal of Physical Chemistry C. 117: 14642-14651. DOI: 10.1021/Jp404251M |
0.563 |
|
2013 |
Houndonougbo Y, Signer C, He N, Morris W, Furukawa H, Ray KG, Olmsted DL, Asta M, Laird BB, Yaghi OM. A combined experimental-computational investigation of methane adsorption and selectivity in a series of isoreticular zeolitic imidazolate frameworks Journal of Physical Chemistry C. 117: 10326-10335. DOI: 10.1021/Jp3096192 |
0.558 |
|
2013 |
Sun Z, Liebscher CH, Huang S, Teng Z, Song G, Wang G, Asta M, Rawlings M, Fine ME, Liaw PK. New design aspects of creep-resistant NiAl-strengthened ferritic alloys Scripta Materialia. 68: 384-388. DOI: 10.1016/J.Scriptamat.2012.10.040 |
0.315 |
|
2013 |
Van De Walle A, Tiwary P, De Jong M, Olmsted DL, Asta M, Dick A, Shin D, Wang Y, Chen LQ, Liu ZK. Efficient stochastic generation of special quasirandom structures Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 42: 13-18. DOI: 10.1016/J.Calphad.2013.06.006 |
0.714 |
|
2013 |
Liebscher CH, Radmilovic V, Dahmen U, Asta M, Ghosh G. On the formation of hierarchically structured L21 -Ni 2TiAl type precipitates in a ferritic alloy Journal of Materials Science. 48: 2067-2075. DOI: 10.1007/S10853-012-6980-3 |
0.326 |
|
2012 |
Frolov T, Asta M. Step free energies at faceted solid-liquid interfaces from equilibrium molecular dynamics simulations. The Journal of Chemical Physics. 137: 214108. PMID 23231218 DOI: 10.1063/1.4769381 |
0.745 |
|
2012 |
Markus I, Adelstein N, Asta M, De Jonghe LC. Ab initio calculation of the energy landscape for protons in DyPO 4 Ecs Transactions. 45: 111-115. DOI: 10.1149/1.3701298 |
0.747 |
|
2012 |
De Jong M, Olmsted DL, Van De Walle A, Asta M. First-principles study of the structural and elastic properties of rhenium-based transition-metal alloys Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/Physrevb.86.224101 |
0.616 |
|
2012 |
Ray KG, Olmsted D, He N, Houndonougbo Y, Laird BB, Asta M. Van der Waals density functional study of CO 2 binding in zeolitic imidazolate frameworks Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.085410 |
0.536 |
|
2012 |
Fensin SJ, Asta M, Hoagland RG. Temperature dependence of the structure and shear response of a Σ11 asymmetric tilt grain boundary in copper from molecular-dynamics Philosophical Magazine. 92: 4320-4333. DOI: 10.1080/14786435.2012.705911 |
0.301 |
|
2012 |
Frolov T, Asta M. Step free energies at faceted solid-liquid interfaces from equilibrium molecular dynamics simulations Journal of Chemical Physics. 137. DOI: 10.1063/1.4769381 |
0.691 |
|
2012 |
Morris W, He N, Ray KG, Klonowski P, Furukawa H, Daniels IN, Houndonougbo YA, Asta M, Yaghi OM, Laird BB. A combined experimental-computational study on the effect of topology on carbon dioxide adsorption in zeolitic imidazolate frameworks Journal of Physical Chemistry C. 116: 24084-24090. DOI: 10.1021/Jp307170A |
0.546 |
|
2012 |
Ding H, Huang S, Ghosh G, Liaw PK, Asta M. A computational study of impurity diffusivities for 5d transition metal solutes in α-Fe Scripta Materialia. 67: 732-735. DOI: 10.1016/J.Scriptamat.2012.06.010 |
0.341 |
|
2012 |
Radetic T, Ophus C, Olmsted DL, Asta M, Dahmen U. Mechanism and dynamics of shrinking island grains in mazed bicrystal thin films of Au Acta Materialia. 60: 7051-7063. DOI: 10.1016/J.Actamat.2012.09.012 |
0.311 |
|
2012 |
Yang Y, Olmsted DL, Asta M, Laird BB. Atomistic characterization of the chemically heterogeneous Al-Pb solid-liquid interface Acta Materialia. 60: 4960-4971. DOI: 10.1016/J.Actamat.2012.05.016 |
0.64 |
|
2012 |
Woodward C, Lill J, Asta M, Trinkle DR. Molecular-dynamics simulations of molten Ni-based superalloys Proceedings of the International Symposium On Superalloys. 537-545. DOI: 10.1002/9781118516430.Ch59 |
0.408 |
|
2011 |
Yang Y, Humadi H, Buta D, Laird BB, Sun D, Hoyt JJ, Asta M. Atomistic simulations of nonequilibrium crystal-growth kinetics from alloy melts. Physical Review Letters. 107: 025505. PMID 21797620 DOI: 10.1103/Physrevlett.107.025505 |
0.788 |
|
2011 |
Olmsted DL, Buta D, Adland A, Foiles SM, Asta M, Karma A. Dislocation-pairing transitions in hot grain boundaries. Physical Review Letters. 106: 046101. PMID 21405338 DOI: 10.1103/Physrevlett.106.046101 |
0.349 |
|
2011 |
Hanken BE, Stanek CR, Grønbech-Jensen N, Asta M. Computational study of the energetics of charge and cation mixing in U 1-xCexO2 Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.085131 |
0.336 |
|
2011 |
Shvareva TY, Alexandrov V, Asta M, Navrotsky A. Energetics of mixing in ThO 2-CeO 2 fluorite solid solutions Journal of Nuclear Materials. 419: 72-75. DOI: 10.1016/J.Jnucmat.2011.08.002 |
0.368 |
|
2011 |
Choudhury S, Barnard L, Tucker JD, Allen TR, Wirth BD, Asta M, Morgan D. Ab-initio based modeling of diffusion in dilute bcc Fe-Ni and Fe-Cr alloys and implications for radiation induced segregation Journal of Nuclear Materials. 411: 1-14. DOI: 10.1016/J.Jnucmat.2010.12.231 |
0.55 |
|
2011 |
Palafox-Hernandez JP, Laird BB, Asta M. Atomistic characterization of the Cu-Pb solid-liquid interface Acta Materialia. 59: 3137-3144. DOI: 10.1016/J.Actamat.2011.01.053 |
0.608 |
|
2010 |
Morris W, Leung B, Furukawa H, Yaghi OK, He N, Hayashi H, Houndonougbo Y, Asta M, Laird BB, Yaghi OM. A combined experimental-computational investigation of carbon dioxide capture in a series of isoreticular zeolitic imidazolate frameworks. Journal of the American Chemical Society. 132: 11006-8. PMID 20698658 DOI: 10.1021/Ja104035J |
0.568 |
|
2010 |
Fensin SJ, Olmsted D, Buta D, Asta M, Karma A, Hoyt JJ. Structural disjoining potential for grain-boundary premelting and grain coalescence from molecular-dynamics simulations. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 81: 031601. PMID 20365741 DOI: 10.1103/Physreve.81.031601 |
0.337 |
|
2010 |
Alexandrov V, Grønbech-Jensen N, Navrotsky A, Asta M. First-principles computational study of defect clustering in solid solutions of ThO2 with trivalent oxides Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.174115 |
0.361 |
|
2010 |
Yang Y, Gao YF, Sun DY, Asta M, Hoyt JJ. Capillary force induced structural deformation in liquid infiltrated elastic circular tubes Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.241407 |
0.339 |
|
2010 |
Mendelev MI, Rahman MJ, Hoyt JJ, Asta M. Molecular-dynamics study of solid-liquid interface migration in fcc metals Modelling and Simulation in Materials Science and Engineering. 18. DOI: 10.1088/0965-0393/18/7/074002 |
0.405 |
|
2010 |
Monk J, Yang Y, Mendelev MI, Asta M, Hoyt JJ, Sun DY. Determination of the crystal-melt interface kinetic coefficient from molecular dynamics simulations Modelling and Simulation in Materials Science and Engineering. 18. DOI: 10.1088/0965-0393/18/1/015004 |
0.765 |
|
2010 |
Woodward C, Asta M, Trinkle DR, Lill J, Angioletti-Uberti S. Ab initio simulations of molten Ni alloys Journal of Applied Physics. 107. DOI: 10.1063/1.3437644 |
0.408 |
|
2010 |
Pisutha-Arnond N, Yang B, Lim DH, Asta M, Thornton K. Stability of strained thin films with interface misfit dislocations: A multiscale computational study Thin Solid Films. 519: 809-817. DOI: 10.1016/J.Tsf.2010.08.100 |
0.313 |
|
2010 |
Song H, Fensin SJ, Asta M, Hoyt JJ. A molecular dynamics simulation of (1 1 0) surface premelting in Ni Scripta Materialia. 63: 128-131. DOI: 10.1016/J.Scriptamat.2010.03.032 |
0.357 |
|
2010 |
Jeon B, Asta M, Valone SM, Grønbech-Jensen N. Simulation of ion-track ranges in uranium oxide Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions With Materials and Atoms. 268: 2688-2693. DOI: 10.1016/J.Nimb.2010.06.004 |
0.32 |
|
2010 |
Gao YF, Yang Y, Sun DY, Asta M, Hoyt JJ. Molecular dynamics simulations of the crystal-melt interface mobility in HCP Mg and BCC Fe Journal of Crystal Growth. 312: 3238-3242. DOI: 10.1016/J.Jcrysgro.2010.07.051 |
0.412 |
|
2010 |
Huang S, Worthington DL, Asta M, Ozolins V, Ghosh G, Liaw PK. Calculation of impurity diffusivities in α-Fe using first-principles methods Acta Materialia. 58: 1982-1993. DOI: 10.1016/J.Actamat.2009.11.041 |
0.34 |
|
2010 |
Mishin Y, Asta M, Li J. Atomistic modeling of interfaces and their impact on microstructure and properties Acta Materialia. 58: 1117-1151. DOI: 10.1016/J.Actamat.2009.10.049 |
0.348 |
|
2010 |
Houndonougbo Y, He N, Laird BB, Asta M. Molecular simulation of adsorption in zeolitic imidazolate frameworks (ZIFs) for gas capture and separation 10aiche - 2010 Aiche Annual Meeting, Conference Proceedings. |
0.485 |
|
2009 |
Laird BB, Davidchack RL, Yang Y, Asta M. Determination of the solid-liquid interfacial free energy along a coexistence line by Gibbs-Cahn integration. The Journal of Chemical Physics. 131: 114110. PMID 19778103 DOI: 10.1063/1.3231693 |
0.625 |
|
2009 |
Hoyt JJ, Olmsted D, Jindal S, Asta M, Karma A. Method for computing short-range forces between solid-liquid interfaces driving grain boundary premelting. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 79: 020601. PMID 19391697 DOI: 10.1103/Physreve.79.020601 |
0.375 |
|
2009 |
Rossell MD, Erni R, Asta M, Radmilovic V, Dahmen U. Atomic-resolution imaging of lithium in Al3 Li precipitates Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/Physrevb.80.024110 |
0.319 |
|
2009 |
Becker CA, Olmsted DL, Asta M, Hoyt JJ, Foiles SM. Atomistic simulations of crystal-melt interfaces in a model binary alloy: Interfacial free energies, adsorption coefficients, and excess entropy Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.054109 |
0.383 |
|
2009 |
Mendelev MI, Asta M, Rahman MJ, Hoyt JJ. Development of interatomic potentials appropriate for simulation of solid-liquid interface properties in Al-Mg alloys Philosophical Magazine. 89: 3269-3285. DOI: 10.1080/14786430903260727 |
0.401 |
|
2009 |
Asta M, Beckermann C, Karma A, Kurz W, Napolitano R, Plapp M, Purdy G, Rappaz M, Trivedi R. Solidification microstructures and solid-state parallels: Recent developments, future directions Acta Materialia. 57: 941-971. DOI: 10.1016/J.Actamat.2008.10.020 |
0.351 |
|
2008 |
Buta D, Asta M, Hoyt JJ. Atomistic simulation study of the structure and dynamics of a faceted crystal-melt interface. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 78: 031605. PMID 18851047 DOI: 10.1103/Physreve.78.031605 |
0.354 |
|
2008 |
Warschkow O, Wang Y, Subramanian A, Asta M, Marks LD. Structure and local-equilibrium thermodynamics of the c(2x2) reconstruction of rutile TiO2 (100). Physical Review Letters. 100: 086102. PMID 18352638 DOI: 10.1103/Physrevlett.100.086102 |
0.313 |
|
2008 |
Angioletti-Uberti S, Asta M, Finnis MW, Lee PD. Solid-liquid phase equilibria from free-energy perturbation calculations Physical Review B - Condensed Matter and Materials Physics. 78. DOI: 10.1103/Physrevb.78.134203 |
0.367 |
|
2008 |
Yang B, Muppidi T, Ozoliņš V, Asta M. First-principles theory of nanoscale pattern formation in ultrathin alloy films: A comparative study of Fe-Ag on Ru(0001) and Mo(110) substrates Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/Physrevb.77.205408 |
0.355 |
|
2008 |
Manley ME, Asta M, Lashley JC, Retford CM, Hults WL, Taylor RD, Thoma DJ, Smith JL, Hackenberg RE, Littrell K. Soft-phonon feature, site defects, and a frustrated phase transition in Ni50 Ti47 Fe3: Experiments and first-principles calculations Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/Physrevb.77.024201 |
0.338 |
|
2008 |
Mendelev MI, Kramer MJ, Becker CA, Asta M. Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid Al and Cu Philosophical Magazine. 88: 1723-1750. DOI: 10.1080/14786430802206482 |
0.375 |
|
2008 |
Ghosh G, van de Walle A, Asta M. First-principles calculations of the structural and thermodynamic properties of bcc, fcc and hcp solid solutions in the Al-TM (TM = Ti, Zr and Hf) systems: A comparison of cluster expansion and supercell methods Acta Materialia. 56: 3202-3221. DOI: 10.1016/J.Actamat.2008.03.006 |
0.668 |
|
2008 |
Neugebauer J, Asta M. Modern developments in multiphysics materials simulations Physica Status Solidi (B) Basic Research. 245: 2617. DOI: 10.1002/Pssb.200840539 |
0.332 |
|
2007 |
Buta D, Asta M, Hoyt JJ. Kinetic coefficient of steps at the Si(111) crystal-melt interface from molecular dynamics simulations. The Journal of Chemical Physics. 127: 074703. PMID 17718623 DOI: 10.1063/1.2754682 |
0.339 |
|
2007 |
Becker CA, Hoyt JJ, Buta D, Asta M. Crystal-melt interface stresses: atomistic simulation calculations for a Lennard-Jones binary alloy, Stillinger-Weber Si, and embedded atom method Ni. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 75: 061610. PMID 17677276 DOI: 10.1103/Physreve.75.061610 |
0.334 |
|
2007 |
Becker CA, Olmsted D, Asta M, Hoyt JJ, Foiles SM. Atomistic underpinnings for orientation selection in alloy dendritic growth. Physical Review Letters. 98: 125701. PMID 17501136 DOI: 10.1103/Physrevlett.98.125701 |
0.388 |
|
2007 |
Lanier CH, Van De Walle A, Erdman N, Landree E, Warschkow O, Kazimirov A, Poeppelmeier KR, Zegenhagen J, Asta M, Marks LD. Atomic-scale structure of the SrTi O3 (001) -c (6×2) reconstruction: Experiments and first-principles calculations Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/Physrevb.76.045421 |
0.63 |
|
2007 |
Liu JZ, Ghosh G, Van De Walle A, Asta M. Transferable force-constant modeling of vibrational thermodynamic properties in fcc-based Al-TM (TM=Ti, Zr, Hf) alloys Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/Physrevb.75.104117 |
0.612 |
|
2007 |
Retford CM, Asta M, Miksis MJ, Voorhees PW, Webb EB. Energetics of {105}-faceted Ge nanowires on Si(001): An atomistic calculation of edge contributions Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/Physrevb.75.075311 |
0.365 |
|
2007 |
Xia ZG, Sun DY, Asta M, Hoyt JJ. Molecular dynamics calculations of the crystal-melt interfacial mobility for hexagonal close-packed Mg Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/Physrevb.75.012103 |
0.314 |
|
2007 |
Ghosh G, Vaynman S, Asta M, Fine ME. Stability and elastic properties of L12-(Al,Cu)3(Ti,Zr) phases: Ab initio calculations and experiments Intermetallics. 15: 44-54. DOI: 10.1016/J.Intermet.2006.03.003 |
0.393 |
|
2007 |
Ghosh G, Van De Walle A, Asta M. First-principles phase stability calculations of pseudobinary alloys of (Al,Zn) 3Ti with L1 2, D0 22, and D0 23 structures Journal of Phase Equilibria and Diffusion. 28: 9-22. DOI: 10.1007/S11669-006-9007-4 |
0.66 |
|
2006 |
Becker CA, Asta M, Hoyt JJ, Foiles SM. Equilibrium adsorption at crystal-melt interfaces in Lennard-Jones alloys. The Journal of Chemical Physics. 124: 164708. PMID 16674158 DOI: 10.1063/1.2185628 |
0.403 |
|
2006 |
Moore CJ, Retford CM, Beck MJ, Asta M, Miksis MJ, Voorhees PW. Orientation dependence of strained-Ge surface energies near (001): role of dimer-vacancy lines and their interactions with steps. Physical Review Letters. 96: 126101. PMID 16605929 DOI: 10.1103/Physrevlett.96.126101 |
0.31 |
|
2006 |
Wu KA, Karma A, Hoyt JJ, Asta M. Ginzburg-Landau theory of crystalline anisotropy for bcc-liquid interfaces Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/Physrevb.73.094101 |
0.353 |
|
2006 |
Sun DY, Mendelev MI, Becker CA, Kudin K, Haxhimali T, Asta M, Hoyt JJ, Karma A, Srolovitz DJ. Crystal-melt interfacial free energies in hcp metals: A molecular dynamics study of Mg Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/Physrevb.73.024116 |
0.397 |
|
2006 |
Hoyt JJ, Asta M, Sun DY. Molecular dynamics simulations of the crystal-melt interfacial free energy and mobility in Mo and V Philosophical Magazine. 86: 3651-3664. DOI: 10.1080/14786430500156625 |
0.398 |
|
2006 |
Yang B, Asta M, Mryasov ON, Klemmer TJ, Chantrell RW. The nature of A1-L10 ordering transitions in alloy nanoparticles: A Monte Carlo study Acta Materialia. 54: 4201-4211. DOI: 10.1016/J.Actamat.2006.05.013 |
0.333 |
|
2006 |
Ghosh G, Delsante S, Borzone G, Asta M, Ferro R. Phase stability and cohesive properties of Ti-Zn intermetallics: First-principles calculations and experimental results Acta Materialia. 54: 4977-4997. DOI: 10.1016/J.Actamat.2006.04.038 |
0.446 |
|
2006 |
Cao W, Zhu J, Zhang F, Oates WA, Asta M, Chang YA. Application of the cluster/site approximation to the calculation of coherent interphase boundary energies Acta Materialia. 54: 377-383. DOI: 10.1016/J.Actamat.2005.09.010 |
0.412 |
|
2006 |
Marquis EA, Seidman DN, Asta M, Woodward C. Composition evolution of nanoscale Al3Sc precipitates in an Al-Mg-Sc alloy: Experiments and computations Acta Materialia. 54: 119-130. DOI: 10.1016/J.Actamat.2005.08.035 |
0.361 |
|
2005 |
Reichert H, Schöps A, Ramsteiner IB, Bugaev VN, Shchyglo O, Udyansky A, Dosch H, Asta M, Drautz R, Honkimäki V. Competition between order and phase separation in Au-Ni. Physical Review Letters. 95: 235703. PMID 16384319 DOI: 10.1103/Physrevlett.95.235703 |
0.364 |
|
2005 |
Ghosh G, Asta M. Phase stability, phase transformations, and elastic properties of Cu6Sn5: Ab initio calculations and experimental results Journal of Materials Research. 20: 3102-3117. DOI: 10.1557/Jmr.2005.0371 |
0.43 |
|
2005 |
Liu JZ, Van De Walle A, Ghosh G, Asta M. Structure, energetics, and mechanical stability of Fe-Cu bcc alloys from first-principles calculations Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/Physrevb.72.144109 |
0.648 |
|
2005 |
Benedek R, Van De Walle A, Gerstl SSA, Asta M, Seidman DN, Woodward C. Partitioning of solutes in multiphase Ti-Al alloys Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.094201 |
0.648 |
|
2005 |
Ozoliņš V, Sadigh B, Asta M. Effects of vibrational entropy on the Al-Si phase diagram Journal of Physics Condensed Matter. 17: 2197-2210. DOI: 10.1088/0953-8984/17/13/017 |
0.412 |
|
2005 |
Ghosh G, Asta M. First-principles calculation of structural energetics of Al-TM (TM = Ti, Zr, Hf) intermetallics Acta Materialia. 53: 3225-3252. DOI: 10.1016/J.Actamat.2005.03.028 |
0.434 |
|
2005 |
Ghosh G, Van De Walle A, Asta M. First-principles phase stability calculations of L12, DO 22 and DO23 structures in Al-TM(=Ti,Zr,Hf)-Zn systems Proceedings of An International Conference On Solid-Solid Phase Transformations in Inorganic Materials 2005. 2: 651-656. |
0.586 |
|
2004 |
Hoyt JJ, Asta M, Haxhimali T, Karma A, Napolitano RE, Trivedi R, Laird BB, Morris JR. Crystal-melt interfaces and solidification morphologies in metals and alloys Mrs Bulletin. 29: 935-939. DOI: 10.1557/Mrs2004.263 |
0.615 |
|
2004 |
Asta M, Spaepen F, Veen JFvd. Solid–Liquid Interfaces: Molecular Structure, Thermodynamics, and Crystallization Mrs Bulletin. 29: 920-926. DOI: 10.1557/Mrs2004.261 |
0.354 |
|
2004 |
Beck MJ, Van De Walle A, Asta M. Surface energetics and structure of the Ge wetting layer on Si(100) Physical Review B - Condensed Matter and Materials Physics. 70: 205337-1-205337-7. DOI: 10.1103/Physrevb.70.205337 |
0.599 |
|
2004 |
Sun D, Asta M, Hoyt J. Crystal-melt interfacial free energies and mobilities in fcc and bcc Fe Physical Review B. 69: 174103. DOI: 10.1103/Physrevb.69.174103 |
0.764 |
|
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 |
0.53 |
|
2004 |
Sun D, Asta M, Hoyt J. Kinetic coefficient of Ni solid-liquid interfaces from molecular-dynamics simulations Physical Review B. 69: 24108. DOI: 10.1103/Physrevb.69.024108 |
0.762 |
|
2004 |
Sun D, Asta M, Hoyt J, Mendelev M, Srolovitz D. Crystal-melt interfacial free energies in metals: fcc versus bcc Physical Review B. 69: 20102. DOI: 10.1103/Physrevb.69.020102 |
0.763 |
|
2004 |
Warschkow O, Asta M, Erdman N, Poeppelmeier KR, Ellis DE, Marks LD. TiO2-rich reconstructions of SrTiO3(001): A theoretical study of structural patterns Surface Science. 573: 446-456. DOI: 10.1016/J.Susc.2004.10.012 |
0.337 |
|
2004 |
Hoyt JJ, Karma A, Asta MA, Sun DY. From atoms to dendrites Jom. 56: 49-54. DOI: 10.1007/S11837-004-0073-Y |
0.338 |
|
2003 |
Erdman N, Warschkow O, Asta M, Poeppelmeier KR, Ellis DE, Marks LD. Surface structures of SrTiO3 (001): a TiO2-rich reconstruction with a c(4 x 2) unit cell. Journal of the American Chemical Society. 125: 10050-6. PMID 12914468 DOI: 10.1021/Ja034933H |
0.308 |
|
2003 |
Marquis EA, Seidman DN, Asta M, Woodward C, Ozoliņs V. Mg segregation at Al/Al3Sc heterophase interfaces on an atomic scale: experiments and computations. Physical Review Letters. 91: 036101. PMID 12906429 DOI: 10.1103/Physrevlett.91.036101 |
0.346 |
|
2003 |
Walle Avd, Asta M, Voorhees PW. First-principles calculation of the effect of strain on the diffusion of Ge adatoms on Si and Ge(001) surfaces Physical Review B. 67: 41308. DOI: 10.1103/Physrevb.67.041308 |
0.303 |
|
2003 |
Hoyt JJ, Garvin JW, Webb EB, Asta M. An embedded atom method interatomic potential for the Cu–Pb system Modelling and Simulation in Materials Science and Engineering. 11: 287-299. DOI: 10.1088/0965-0393/11/3/302 |
0.379 |
|
2003 |
Mendelev MI, Han S, Srolovitz DJ, Ackland GJ, Sun DY, Asta M. Development of new interatomic potentials appropriate for crystalline and liquid iron Philosophical Magazine. 83: 3977-3994. DOI: 10.1080/14786430310001613264 |
0.349 |
|
2002 |
Erdman N, Poeppelmeier KR, Asta M, Warschkow O, Ellis DE, Marks LD. The structure and chemistry of the TiO(2)-rich surface of SrTiO(3) (001). Nature. 419: 55-8. PMID 12214229 DOI: 10.1038/Nature01010 |
0.308 |
|
2002 |
Krack BD, Ozoliņs V, Asta M, Daruka I. "Devil's staircases" in bulk-immiscible ultrathin alloy films. Physical Review Letters. 88: 186101. PMID 12005701 DOI: 10.1103/Physrevlett.88.186101 |
0.348 |
|
2002 |
Ozoliņs V, Asta M, Hoyt JJ. Elastic relaxations in ultrathin epitaxial alloy films. Physical Review Letters. 88: 096101. PMID 11864030 DOI: 10.1103/Physrevlett.88.096101 |
0.302 |
|
2002 |
Asta M, Hoyt JJ, Karma A. Calculation of alloy solid-liquid interfacial free energies from atomic-scale simulations Physical Review B. 66. DOI: 10.1103/Physrevb.66.100101 |
0.422 |
|
2002 |
Hoyt JJ, Asta M. Atomistic computation of liquid diffusivity, solid-liquid interfacial free energy, and kinetic coefficient in Au and Ag Physical Review B. 65: 214106. DOI: 10.1103/Physrevb.65.214106 |
0.378 |
|
2002 |
Walle Avd, Asta M. Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic properties and phase diagrams Modelling and Simulation in Materials Science and Engineering. 10: 521-538. DOI: 10.1088/0965-0393/10/5/304 |
0.384 |
|
2002 |
Ramalingam H, Asta M, Van de Walle A, Hoyt JJ. Atomic-scale simulation study of equilibrium solute adsorption at alloy solid-liquid interfaces Interface Science. 10: 149-158. DOI: 10.1023/A:1015889313170 |
0.662 |
|
2002 |
Hoyt J, Asta M, Karma A. Interface Science. 10: 181-189. DOI: 10.1023/A:1015828330917 |
0.359 |
|
2002 |
Van de Walle A, Asta M, Ceder G. The alloy theoretic automated toolkit: A user guide Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 26: 539-553. DOI: 10.1016/S0364-5916(02)80006-2 |
0.699 |
|
2002 |
Ghosh G, Van de Walle A, Asta M, Olson GB. Phase stability of the Hf-Nb system: From first-principles to CALPHAD Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 26: 491-511. DOI: 10.1016/S0364-5916(02)80003-7 |
0.672 |
|
2002 |
Walle Avd, Asta M. First-principles investigation of perfect and diffuse antiphase boundaries in HCP-based Ti-Al alloys Metallurgical and Materials Transactions a-Physical Metallurgy and Materials Science. 33: 735-741. DOI: 10.1007/S11661-002-1002-8 |
0.407 |
|
2001 |
Hoyt JJ, Asta M, Karma A. Method for computing the anisotropy of the solid-liquid interfacial free energy. Physical Review Letters. 86: 5530-3. PMID 11415293 DOI: 10.1103/Physrevlett.86.5530 |
0.387 |
|
2001 |
Thayer GE, Ozolins V, Schmid AK, Bartelt NC, Asta M, Hoyt JJ, Chiang S, Hwang RQ. Role of stress in thin film alloy thermodynamics: competition between alloying and dislocation formation. Physical Review Letters. 86: 660-3. PMID 11177906 DOI: 10.1103/Physrevlett.86.660 |
0.345 |
|
2001 |
Van der Ven A, Ceder G, Asta M, Tepesch PD. First-principles theory of ionic diffusion with nondilute carriers Physical Review B. 64. DOI: 10.1103/Physrevb.64.184307 |
0.519 |
|
2001 |
Asta M. Structural, vibrational, and thermodynamic properties of Al-Sc alloys and intermetallic compounds Physical Review B. 64: 94104. DOI: 10.1103/Physrevb.64.094104 |
0.41 |
|
2001 |
Asta M, Ozoliņš V, Hoyt JJ, van Schilfgaarde M. Ab initiomolecular-dynamics study of highly nonideal structural and thermodynamic properties of liquid Ni-Al alloys Physical Review B. 64. DOI: 10.1103/Physrevb.64.020201 |
0.406 |
|
2001 |
Asta M, Ozolins V, Woodward C. A first-principles approach to modeling alloy phase equilibria Jom. 53: 16-19. DOI: 10.1007/S11837-001-0062-3 |
0.4 |
|
2000 |
Hoyt JJ, Asta M, Sadigh B. Test of the universal scaling law for the diffusion coefficient in liquid metals. Physical Review Letters. 85: 594-7. PMID 10991348 DOI: 10.1103/Physrevlett.85.594 |
0.336 |
|
2000 |
Asta M, Ozolins V, Hoyt JJ. The energetics of surface-alloy formation: an embedded-atom-method, second-order-expansion study Modelling and Simulation in Materials Science and Engineering. 8: 287-293. DOI: 10.1088/0965-0393/8/3/309 |
0.32 |
|
2000 |
Asta M, Hoyt JJ. Thermodynamic properties of coherent interfaces in f.c.c.-based Ag-Al alloys: A first-principles study Acta Materialia. 48: 1089-1096. DOI: 10.1016/S1359-6454(99)00412-7 |
0.392 |
|
1999 |
Sadigh B, Asta M, Ozoliņš V, Schmid AK, Bartelt NC, Quong AA, Hwang RQ. Short-Range Order and Phase Stability of Surface Alloys: PdAu on Ru(0001) Physical Review Letters. 83: 1379-1382. DOI: 10.1103/Physrevlett.83.1379 |
0.399 |
|
1999 |
Asta M, Morgan D, Hoyt JJ, Sadigh B, Althoff JD, Fontaine Dd, Foiles SM. Embedded-atom-method study of structural, thermodynamic, and atomic-transport properties of liquid Ni-Al alloys Physical Review B. 59: 14271-14281. DOI: 10.1103/Physrevb.59.14271 |
0.399 |
|
1999 |
Johnson D, Asta M, Althoff J. Temperature-dependent chemical ordering in bcc-based ternary alloys: A theoretical study of Ti-Al-Nb Philosophical Magazine Letters. 79: 551-559. DOI: 10.1080/095008399176922 |
0.367 |
|
1999 |
Hoyt JJ, Sadigh B, Asta M, Foiles SM. Kinetic phase field parameters for the Cu–Ni system derived from atomistic computations Acta Materialia. 47: 3181-3187. DOI: 10.1016/S1359-6454(99)00189-5 |
0.384 |
|
1998 |
Asta M, Foiles SM, Quong AA. First-principles calculations of bulk and interfacial thermodynamic properties for fcc-based Al-Sc alloys Physical Review B. 57: 11265-11275. DOI: 10.1103/Physrevb.57.11265 |
0.396 |
|
1998 |
Tepesch PD, Asta M, Ceder G. Computation of configurational entropy using Monte Carlo probabilities in cluster-variation method entropy expressions Modelling and Simulation in Materials Science and Engineering. 6: 787-797. DOI: 10.1088/0965-0393/6/6/009 |
0.514 |
|
1998 |
Hyland RW, Asta M, Foiles SM, Rohrer CL. Al(F.C.C.) :Al3Sc (L12) interphase boundary energy calculations Acta Materialia. 46: 3667-3678. DOI: 10.1016/S1359-6454(98)00039-1 |
0.369 |
|
1997 |
De Fontaine D, Althoff J, Morgan D, Asta M, Foiles S, Quong A, Johnson D. Approximations for Vibrational Thermodynamics of Disordered Alloys: Effective Supercells and the Quasiharmonic Method Mrs Proceedings. 481. DOI: 10.1557/Proc-481-175 |
0.361 |
|
1997 |
Althoff JD, Morgan D, de Fontaine D, Asta M, Foiles SM, Johnson DD. Vibrational spectra in ordered and disorderedNi3Al Physical Review B. 56: R5705-R5708. DOI: 10.1103/Physrevb.56.R5705 |
0.336 |
|
1997 |
Asta M, Quong AA. The concentration and temperature dependences of antiphase-boundary energies in gamma -TiAl: A first-principles study Philosophical Magazine Letters. 76: 331-340. DOI: 10.1080/095008397178931 |
0.377 |
|
1997 |
Asta M, Johnson D. Thermodynamic properties of FCC-based Al-Ag alloys Computational Materials Science. 8: 64-70. DOI: 10.1016/S0927-0256(97)00017-7 |
0.405 |
|
1997 |
Johnson D, Asta M. Energetics of homogeneously-random fcc Al-Ag alloys: A detailed comparison of computational methods Computational Materials Science. 8: 54-63. DOI: 10.1016/S0927-0256(97)00016-5 |
0.368 |
|
1997 |
McCormack R, Asta M, Hoyt J, Chakoumakos B, Misture S, Althoff J, Johnson D. Experimental and theoretical investigations of order-disorder in Cu2AlMn Computational Materials Science. 8: 39-45. DOI: 10.1016/S0927-0256(97)00014-1 |
0.35 |
|
1996 |
Asta M, Foiles SM. Embedded-atom-method effective-pair-interaction study of the structural and thermodynamic properties of Cu-Ni, Cu-Ag, and Au-Ni solid solutions. Physical Review. B, Condensed Matter. 53: 2389-2404. PMID 9983741 DOI: 10.1103/Physrevb.53.2389 |
0.43 |
|
1996 |
Asta M. Theoretical study of the thermodynamic properties of αδ′ interphase boundaries in AlLi Acta Materialia. 44: 4131-4136. DOI: 10.1016/S1359-6454(96)00030-4 |
0.418 |
|
1995 |
Asta M. Thermodynamic Properties of Coherent Interphase Boundaries in Substitutional Fcc Alloys Mrs Proceedings. 398. DOI: 10.1557/Proc-398-281 |
0.322 |
|
1994 |
Asta M, Ormeci A, Wills JM, Albers RC. First-principles study of intermetallic phase stability in the ternary Ti-Al-Nb alloy system Mrs Proceedings. 364. DOI: 10.1557/Proc-364-157 |
0.416 |
|
1993 |
Asta M, McCormack R, de Fontaine D. Theoretical study of alloy phase stability in the Cd-Mg system. Physical Review. B, Condensed Matter. 48: 748-766. PMID 10007930 DOI: 10.1103/Physrevb.48.748 |
0.409 |
|
1993 |
McCormack R, Asta M, de Fontaine D, Garbulsky G, Ceder G. hcp Ising model in the cluster-variation approximation. Physical Review. B, Condensed Matter. 48: 6767-6780. PMID 10006839 DOI: 10.1103/Physrevb.48.6767 |
0.5 |
|
1993 |
Asta M, Fontaine Dd, Schilfgaarde Mv. First-principles study of phase stability of Ti--Al intermetallic compounds Journal of Materials Research. 8: 2554-2568. DOI: 10.1557/Jmr.1993.2554 |
0.405 |
|
1992 |
Asta M, de Fontaine D, van Schilfgaarde M, Sluiter M, Methfessel M. First-principles phase-stability study of fcc alloys in the Ti-Al system. Physical Review. B, Condensed Matter. 46: 5055-5072. PMID 10004279 DOI: 10.1103/Physrevb.46.5055 |
0.423 |
|
1992 |
Asta M, Schilfgaarde Mv, Fontaine Dd. A first-principles study of the phase stability of fcc-based Ti-Al alloys Mrs Proceedings. 288: 153. DOI: 10.1557/Proc-288-153 |
0.386 |
|
1992 |
Fontaine Dd, Asta M, Ceder G, McCormack R, Tendeloo Gv. On the Asymmetric Next-Nearest-Neighbor Ising Model of Oxygen Ordering in YBa
2
Cu
3
O
z Europhysics Letters (Epl). 19: 229-234. DOI: 10.1209/0295-5075/19/3/013 |
0.476 |
|
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 |
0.617 |
|
1991 |
Asta M, Ceder G, de Fontaine D. Comment on "Nucleated and continuous ordering in Cu3Au" Physical Review Letters. 66: 1798. PMID 10043310 |
0.37 |
|
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 |
0.491 |
|
1991 |
Asta M, Wolverton C, de Fontaine D, Dreyssé H. Effective cluster interactions from cluster-variation formalism. I. Physical Review. B, Condensed Matter. 44: 4907-4913. PMID 9998297 |
0.346 |
|
1991 |
Ceder G, Asta M, de Fontaine M. Computation of the OI-OII-OIII phase diagram and local oxygen configurations for YBa2Cu3Oz with z between 6.5 and 7 Physica C: Superconductivity. 177: 106-114. DOI: 10.1016/0921-4534(91)90305-I |
0.508 |
|
1991 |
Asta M, de Fontaine D, Ceder G, Salomons E, Kraitchman M. One- and two-dimensional oxygen ordering in YBa2Cu3Oz Journal of the Less Common Metals. 168: 39-51. DOI: 10.1016/0022-5088(91)90033-Z |
0.544 |
|
1990 |
Ceder G, Asta M, Carter WC, Kraitchman M, de Fontaine D, Mann ME, Sluiter M. Phase diagram and low-temperature behavior of oxygen ordering in YBa2Cu3Oz using ab initio interactions. Physical Review. B, Condensed Matter. 41: 8698-8701. PMID 9993207 DOI: 10.1103/Physrevb.41.8698 |
0.517 |
|
1990 |
Singh PP, Asta M, deFontaine D, Schilfgaarde Mv. Ground State Properties of the Ai-Ti System Mrs Proceedings. 186: 41. DOI: 10.1557/Proc-186-41 |
0.751 |
|
1990 |
Asta M, Sluiter M, Singh PP, Fontaine Dd, Hong T, Freeman A. First Principles Study of Phase Stability in The Al-Ti System Mrs Proceedings. 186. DOI: 10.1557/Proc-186-33 |
0.319 |
|
1990 |
Fontaine Dd, Ceder G, Asta M. Low-temperature long-range oxygen order in YBa 2 Cu 3 O z Nature. 343: 544-546. DOI: 10.1038/343544A0 |
0.327 |
|
1990 |
Fontaine Dd, Ceder G, Asta M. Thermodynamics of oxygen ordering in YBa2Cu3Oz Journal of the Less Common Metals. 108-123. DOI: 10.1016/0022-5088(90)90204-W |
0.548 |
|
1989 |
Ceder G, Asta M, Fontaine Dd. Oxygen Ordering in Yba2cu3oz at Low Temperature Mrs Proceedings. 169. DOI: 10.1557/Proc-169-189 |
0.512 |
|
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