Theoretical and computational methods for accelerated materials discovery

被引：6
作者：
Zarkevich, Nikolai A. [1 ]
机构：
[1] US DOE, Ames Lab, Ames, IA 50011 USA
来源：
MODERN PHYSICS LETTERS B | 2021年 / 35卷 / 12期
关键词：
Theory; artificial intelligence; machine learning; multi-scaling; materials discovery; INTERATOMIC POTENTIALS; TRANSFORMATION; HYSTERESIS; TRANSITION; ALLOYS; ENERGY; ENTROPY; STATE;
D O I：
10.1142/S0217984921300039
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
Predicting properties of materials and phase transformation using theoretical and computational multi-scale methods involving artificial intelligence and machine learning (ML) is important and highly rewarding. We review the relevant methods and mention a few applications and examples. We demonstrate that theoretical guidance narrows the search space and accelerates materials discovery.
引用
收藏
页数：17
相关论文
共 85 条
[61]   Manipulating the stability of crystallographic and magnetic sub-lattices: A first-order magnetoelastic transformation in transition metal based Laves phase [J].
Yibole, H. ;
Pathak, A. K. ;
Mudryk, Y. ;
Guillou, F. ;
Zarkevich, N. ;
Gupta, S. ;
Balema, V. ;
Pecharsky, V. K. .
ACTA MATERIALIA, 2018, 154 :365-374
[62]   Structural database for reducing cost in materials design multiscale and complexity of computations [J].
Zarkevich, N .
COMPLEXITY, 2006, 11 (04) :36-42
[63]   Predicting enthalpies of molecular substances:: Application to LiBH4 [J].
Zarkevich, N. A. ;
Johnson, D. D. .
PHYSICAL REVIEW LETTERS, 2008, 100 (04)
[64]   First-principles prediction of phase-segregating alloy phase diagrams and a rapid design estimate of their transition temperatures [J].
Zarkevich, N. A. ;
Tan, Teck L. ;
Johnson, D. D. .
PHYSICAL REVIEW B, 2007, 75 (10)
[65]   High-throughput search for caloric materials: the CaloriCool approach [J].
Zarkevich, N. A. ;
Johnson, D. D. ;
Pecharsky, V. K. .
JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2018, 51 (02)
[66]   Magneto-structural transformations via a solid-state nudged elastic band method: Application to iron under pressure [J].
Zarkevich, N. A. ;
Johnson, D. D. .
JOURNAL OF CHEMICAL PHYSICS, 2015, 143 (06)
[67]   Coexistence pressure for a martensitic transformation from theory and experiment: Revisiting the bcc-hcp transition of iron under pressure [J].
Zarkevich, N. A. ;
Johnson, D. D. .
PHYSICAL REVIEW B, 2015, 91 (17)
[68]   Shape-Memory Transformations of NiTi: Minimum-Energy Pathways between Austenite, Martensites, and Kinetically Limited Intermediate States [J].
Zarkevich, N. A. ;
Johnson, D. D. .
PHYSICAL REVIEW LETTERS, 2014, 113 (26)
[69]   Anisotropic thermal expansion in molecular solids: Theory and experiment on LiBH4 [J].
Zarkevich, N. A. ;
Majzoub, E. H. ;
Johnson, D. D. .
PHYSICAL REVIEW B, 2014, 89 (13)
[70]   Low-energy antiphase boundaries, degenerate superstructures, and phase stability in frustrated fcc Ising model and Ag-Au alloys [J].
Zarkevich, N. A. ;
Tan, Teck L. ;
Wang, L. -L. ;
Johnson, D. D. .
PHYSICAL REVIEW B, 2008, 77 (14)
123456789