Mark Asta - Publications

Affiliations: 
Materials Science and Engineering University of California, Berkeley, Berkeley, CA, United States 
Website:
http://www.mse.berkeley.edu/ourfaculty/astam

239 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

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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