MarkAsta cropped

Mark Asta

  • Title

    Professor of Materials Science and Engineering

    Arthur C. and Phyllis G. Oppenheimer Professor

    Dean, College of Engineering

Professor Asta received his PhD from the University of California, Berkeley, in 1993. He subsequently joined Sandia National Laboratories, where he was a postdoctoral researcher and then a senior member of technical staff. In 2000, he joined the Department of Materials Science and Engineering at Northwestern University as an Associate Professor, receiving tenure in 2003. In 2005, he moved to the University of California, Davis, as a full Professor in the Department of Chemical Engineering and Materials Science, where he became Vice Chair in 2008. In 2010, he joined the Department of Materials Science and Engineering (MSE) at the University of California, Berkeley (UCB), with a Faculty Scientist appointment at Lawrence Berkeley National Laboratory (LBNL). He served as Department Chair of MSE at UCB from July, 2012 – December, 2017, and Materials Sciences Division Director at LBNL from January, 2018 – December, 2022. He currently serves as the Dean of the College of Engineering at UCB.

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M. Asta

University of California, Sandia National Laboratories, Northwestern University

Publications

Showing 1-50 of 100 publications
Title Year Cited by
The alloy theoretic automated toolkit: A user guide
A Van De Walle, M Asta, G Ceder
Calphad 26 (4), 539-553, 2002
2002 2,101
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 1,936
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 1,761
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 1,733
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 1,463
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 1,435
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 1,383
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 1,380
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 1,376
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 1,352
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 947
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 908
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 679
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 649
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 646
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 634
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 620
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 528
Structural phase transformations in metallic grain boundaries
T Frolov, DL Olmsted, M Asta, Y Mishin
Nature communications 4 (1), 1899, 2013
2013 527
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 522
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 501
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 485
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 467
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
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 443
Hydrogen in aluminum: First-principles calculations of structure and thermodynamics
C Wolverton, V Ozoliņš, M Asta
Physical Review B 69 (14), 144109, 2004
2004 435
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 414
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 412
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 411
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 403
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 392
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
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 366
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 321
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 306
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 305
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 295
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 294
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
Nonequilibrium free-energy calculation of solids using LAMMPS
R Freitas, M Asta, M De Koning
Computational Materials Science 112, 333-341, 2016
2016 287
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 266
Low-temperature long-range oxygen order in YBa2Cu3Oz
D De Fontaine, G Ceder, M Asta
Nature 343 (6258), 544-546, 1990
1990 261
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 252
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 248
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 247
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 240
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
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 233
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
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

Citations

All Since 2019
Citations 51,690 29,039
h-index 107 74
i10-index 328 264