TY - JOUR
T1 - High-Throughput Calculations for High-Entropy Alloys
T2 - A Brief Review
AU - Li, Ruixuan
AU - Xie, Lu
AU - Wang, William Yi
AU - Liaw, Peter K.
AU - Zhang, Yong
N1 - Publisher Copyright:
© Copyright © 2020 Li, Xie, Wang, Liaw and Zhang.
PY - 2020/9/9
Y1 - 2020/9/9
N2 - High-entropy alloys (HEAs) open up new doors for their novel design principles and excellent properties. In order to explore the huge compositional and microstructural spaces more effectively, high-throughput calculation techniques are put forward, overcoming the time-consuming and laboriousness of traditional experiments. Here we present and discuss four different calculation methods that are usually applied to accelerate the development of novel HEA compositions, that is, empirical models, first-principles calculations, calculation of phase diagrams (CALPHAD), and machine learning. The empirical model and the machine learning are both based on summary and analysis, while the latter is more believable for the use of multiple algorithms. The first-principles calculations are based on quantum mechanics and several open source databases, and it can also provide the finer atomic information for the thermodynamic analysis of CALPHAD and machine learning. We illustrate the advantages, disadvantages, and application range of these techniques, and compare them with each other to provide some guidance for HEA study.
AB - High-entropy alloys (HEAs) open up new doors for their novel design principles and excellent properties. In order to explore the huge compositional and microstructural spaces more effectively, high-throughput calculation techniques are put forward, overcoming the time-consuming and laboriousness of traditional experiments. Here we present and discuss four different calculation methods that are usually applied to accelerate the development of novel HEA compositions, that is, empirical models, first-principles calculations, calculation of phase diagrams (CALPHAD), and machine learning. The empirical model and the machine learning are both based on summary and analysis, while the latter is more believable for the use of multiple algorithms. The first-principles calculations are based on quantum mechanics and several open source databases, and it can also provide the finer atomic information for the thermodynamic analysis of CALPHAD and machine learning. We illustrate the advantages, disadvantages, and application range of these techniques, and compare them with each other to provide some guidance for HEA study.
KW - CALPHAD
KW - empirical rules
KW - first-principles calculations
KW - high-entropy alloys
KW - high-throughput calculation
KW - machine learning
UR - http://www.scopus.com/inward/record.url?scp=85091515315&partnerID=8YFLogxK
U2 - 10.3389/fmats.2020.00290
DO - 10.3389/fmats.2020.00290
M3 - 文献综述
AN - SCOPUS:85091515315
SN - 2296-8016
VL - 7
JO - Frontiers in Materials
JF - Frontiers in Materials
M1 - 290
ER -