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The alloy theoretic automated toolkit: A user guide A Van De Walle, M Asta, G Ceder Calphad 26 (4), 539-553, 2002 |
2002 |
2,078 |
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Efficient stochastic generation of special quasirandom structures A van de Walle, P Tiwary, M de Jong, DL Olmsted, M Asta, A Dick, D Shin, ... Calphad 42, 13-18, 2013 |
2013 |
1,907 |
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Surface reconstruction and chemical evolution of stoichiometric layered cathode materials for lithium-ion batteries F Lin, IM Markus, D Nordlund, TC Weng, MD Asta, HL Xin, MM Doeff Nature communications 5 (1), 3529, 2014 |
2014 |
1,747 |
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Development of new interatomic potentials appropriate for crystalline and liquid iron MI Mendelev, S Han, DJ Srolovitz, GJ Ackland, DY Sun, M Asta Philosophical magazine 83 (35), 3977-3994, 2003 |
2003 |
1,721 |
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Short-range order and its impact on the CrCoNi medium-entropy alloy R Zhang, S Zhao, J Ding, Y Chong, T Jia, C Ophus, M Asta, RO Ritchie, ... Nature 581 (7808), 283-287, 2020 |
2020 |
1,443 |
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Lead-free halide perovskite solar cells with high photocurrents realized through vacancy modulation. MH Kumar, S Dharani, WL Leong, PP Boix, RR Prabhakar, T Baikie, C Shi, ... Advanced Materials (Deerfield Beach, Fla.) 26 (41), 7122-7127, 2014 |
2014 |
1,422 |
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Charting the complete elastic properties of inorganic crystalline compounds M De Jong, W Chen, T Angsten, A Jain, R Notestine, A Gamst, M Sluiter, ... Scientific data 2 (1), 150009, 2015 |
2015 |
1,373 |
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Lead-free germanium iodide perovskite materials for photovoltaic applications T Krishnamoorthy, H Ding, C Yan, WL Leong, T Baikie, Z Zhang, ... Journal of Materials Chemistry A 3 (47), 23829-23832, 2015 |
2015 |
1,368 |
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Matminer: An open source toolkit for materials data mining L Ward, A Dunn, A Faghaninia, NER Zimmermann, S Bajaj, Q Wang, ... Computational Materials Science 152, 60-69, 2018 |
2018 |
1,334 |
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A foundation model for atomistic materials chemistry I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, ... The Journal of chemical physics 163 (18), 2025 |
2025 |
1,279 |
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Tunable stacking fault energies by tailoring local chemical order in CrCoNi medium-entropy alloys J Ding, Q Yu, M Asta, RO Ritchie Proceedings of the National Academy of Sciences 115 (36), 8919-8924, 2018 |
2018 |
935 |
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Solidification microstructures and solid-state parallels: Recent developments, future directions M Asta, C Beckermann, A Karma, W Kurz, R Napolitano, M Plapp, ... Acta Materialia 57 (4), 941-971, 2009 |
2009 |
903 |
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First-principles theory of ionic diffusion with nondilute carriers A Van der Ven, G Ceder, M Asta, PD Tepesch Physical Review B 64 (18), 184307, 2001 |
2001 |
672 |
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Method for computing the anisotropy of the solid-liquid interfacial free energy JJ Hoyt, M Asta, A Karma Physical review letters 86 (24), 5530, 2001 |
2001 |
644 |
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Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid Al and Cu MI Mendelev, MJ Kramer, CA Becker, M Asta Philosophical Magazine 88 (12), 1723-1750, 2008 |
2008 |
639 |
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Atomistic modeling of interfaces and their impact on microstructure and properties Y Mishin, M Asta, J Li Acta Materialia 58 (4), 1117-1151, 2010 |
2010 |
631 |
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Exceptional fracture toughness of CrCoNi-based medium-and high-entropy alloys at 20 kelvin D Liu, Q Yu, S Kabra, M Jiang, P Forna-Kreutzer, R Zhang, M Payne, ... Science 378 (6623), 978-983, 2022 |
2022 |
602 |
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Crystal-melt interfacial free energies in hcp metals: A molecular dynamics study of Mg DY Sun, MI Mendelev, CA Becker, K Kudin, T Haxhimali, M Asta, JJ Hoyt, ... Physical Review B—Condensed Matter and Materials Physics 73 (2), 024116, 2006 |
2006 |
527 |
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Structural phase transformations in metallic grain boundaries T Frolov, DL Olmsted, M Asta, Y Mishin Nature communications 4 (1), 1899, 2013 |
2013 |
520 |
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Atomistic and continuum modeling of dendritic solidification JJ Hoyt, M Asta, A Karma Materials Science and Engineering: R: Reports 41 (6), 121-163, 2003 |
2003 |
519 |
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Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic properties and phase diagrams A Van De Walle, M Asta Modelling and Simulation in Materials Science and Engineering 10 (5), 521-538, 2002 |
2002 |
484 |
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The structure and chemistry of the TiO2-rich surface of SrTiO3 (001) N Erdman, KR Poeppelmeier, M Asta, O Warschkow, DE Ellis, LD Marks Nature 419 (6902), 55-58, 2002 |
2002 |
467 |
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Atomistic simulations of dislocation mobility in refractory high-entropy alloys and the effect of chemical short-range order S Yin, Y Zuo, A Abu-Odeh, H Zheng, XG Li, J Ding, SP Ong, M Asta, ... Nature communications 12 (1), 4873, 2021 |
2021 |
455 |
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Accelerated data-driven materials science with the Materials Project MK Horton, P Huck, RX Yang, JM Munro, S Dwaraknath, AM Ganose, ... Nature Materials 24 (10), 1522-1532, 2025 |
2025 |
447 |
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Origin of dramatic oxygen solute strengthening effect in titanium Q Yu, L Qi, T Tsuru, R Traylor, D Rugg, JW Morris Jr, M Asta, DC Chrzan, ... Science 347 (6222), 635-639, 2015 |
2015 |
434 |
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Hydrogen in aluminum: First-principles calculations of structure and thermodynamics C Wolverton, V Ozoliņš, M Asta Physical Review B 69 (14), 144109, 2004 |
2004 |
433 |
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A combined experimental− computational investigation of carbon dioxide capture in a series of isoreticular zeolitic imidazolate frameworks W Morris, B Leung, H Furukawa, OK Yaghi, N He, H Hayashi, ... Journal of the American Chemical Society 132 (32), 11006-11008, 2010 |
2010 |
412 |
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A database to enable discovery and design of piezoelectric materials M De Jong, W Chen, H Geerlings, M Asta, KA Persson Scientific data 2 (1), 150053, 2015 |
2015 |
405 |
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Defect reconfiguration in a Ti–Al alloy via electroplasticity S Zhao, R Zhang, Y Chong, X Li, A Abu-Odeh, E Rothchild, DC Chrzan, ... Nature materials 20 (4), 468-472, 2021 |
2021 |
403 |
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Computational Study of Halide Perovskite-Derived A2BX6 Inorganic Compounds: Chemical Trends in Electronic Structure and Structural Stability Y Cai, W Xie, H Ding, Y Chen, K Thirumal, LH Wong, N Mathews, ... Chemistry of Materials 29 (18), 7740-7749, 2017 |
2017 |
388 |
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Dipolar cations confer defect tolerance in wide-bandgap metal halide perovskites H Tan, F Che, M Wei, Y Zhao, MI Saidaminov, P Todorović, D Broberg, ... Nature communications 9 (1), 3100, 2018 |
2018 |
379 |
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A framework to evaluate machine learning crystal stability predictions J Riebesell, REA Goodall, P Benner, Y Chiang, B Deng, G Ceder, M Asta, ... Nature Machine Intelligence 7 (6), 836-847, 2025 |
2025 |
369 |
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High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model C Toher, JJ Plata, O Levy, M De Jong, M Asta, MB Nardelli, S Curtarolo Physical Review B 90 (17), 174107, 2014 |
2014 |
360 |
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Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment W Chen, JH Pöhls, G Hautier, D Broberg, S Bajaj, U Aydemir, ZM Gibbs, ... Journal of Materials Chemistry C 4 (20), 4414-4426, 2016 |
2016 |
319 |
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A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds M De Jong, W Chen, R Notestine, K Persson, G Ceder, A Jain, M Asta, ... Scientific reports 6 (1), 34256, 2016 |
2016 |
303 |
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First-principles calculation of structural energetics of Al–TM (TM= Ti, Zr, Hf) intermetallics G Ghosh, M Asta Acta Materialia 53 (11), 3225-3252, 2005 |
2005 |
303 |
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Solution-Processed Tin-Based Perovskite for Near Infrared Lasing G Xing, MH Kumar, WK Chong, X Liu, Y Cai, H Ding, M Asta, M Grätzel, ... |
2016 |
293 |
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Evaluation of the constant potential method in simulating electric double-layer capacitors Z Wang, Y Yang, DL Olmsted, M Asta, BB Laird The Journal of chemical physics 141 (18), 2014 |
2014 |
293 |
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Rational design: a high-throughput computational screening and experimental validation methodology for lead-free and emergent hybrid perovskites S Chakraborty, W Xie, N Mathews, M Sherburne, R Ahuja, M Asta, ... ACS Energy Letters 2 (4), 837-845, 2017 |
2017 |
290 |
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Nonequilibrium free-energy calculation of solids using LAMMPS R Freitas, M Asta, M De Koning Computational Materials Science 112, 333-341, 2016 |
2016 |
284 |
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Morphology-independent stable white-light emission from self-assembled two-dimensional perovskites driven by strong exciton–phonon coupling to the organic framework K Thirumal, WK Chong, W Xie, R Ganguly, SK Muduli, M Sherburne, ... Chemistry of Materials 29 (9), 3947-3953, 2017 |
2017 |
265 |
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Low-temperature long-range oxygen order in YBa2Cu3Oz D De Fontaine, G Ceder, M Asta Nature 343 (6258), 544-546, 1990 |
1990 |
261 |
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Effect of interface phase transformations on diffusion and segregation in high-angle grain boundaries T Frolov, SV Divinski, M Asta, Y Mishin Physical review letters 110 (25), 255502, 2013 |
2013 |
250 |
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Atomistic computation of liquid diffusivity, solid-liquid interfacial free energy, and kinetic coefficient in Au and Ag JJ Hoyt, M Asta Physical Review B 65 (21), 214106, 2002 |
2002 |
246 |
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PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators D Broberg, B Medasani, NER Zimmermann, G Yu, A Canning, ... Computer Physics Communications 226, 165-179, 2018 |
2018 |
239 |
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Crystal-melt interfacial free energies and mobilities in fcc and bcc Fe DY Sun, M Asta, JJ Hoyt Physical Review B 69 (17), 174103, 2004 |
2004 |
239 |
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Kink bands promote exceptional fracture resistance in a NbTaTiHf refractory medium-entropy alloy DH Cook, P Kumar, MI Payne, CH Belcher, P Borges, W Wang, F Walsh, ... Science 384 (6692), 178-184, 2024 |
2024 |
234 |
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Test of the universal scaling law for the diffusion coefficient in liquid metals JJ Hoyt, M Asta, B Sadigh Physical review letters 85 (3), 594, 2000 |
2000 |
232 |
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Probing the Stability and Band Gaps of Cs2AgInCl6 and Cs2AgSbCl6 Lead-Free Double Perovskite Nanocrystals JC Dahl, WT Osowiecki, Y Cai, JK Swabeck, Y Bekenstein, M Asta, ... Chemistry of Materials 31 (9), 3134-3143, 2019 |
2019 |
231 |
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Phase diagram and low-temperature behavior of oxygen ordering in using ab initio interactions G Ceder, M Asta, WC Carter, M Kraitchman, D De Fontaine, ME Mann, ... Physical review B 41 (13), 8698, 1990 |
1990 |
229 |