High-Throughput Calculations for High-Entropy Alloys: A Brief Review

被引:72
|
作者
Li, Ruixuan [1 ]
Xie, Lu [2 ]
Wang, William Yi [3 ]
Liaw, Peter K. [4 ]
Zhang, Yong [1 ,5 ]
机构
[1] Univ Sci & Technol Beijing, Beijing Adv Innovat Ctr Mat Genome Engn, State Key Lab Adv Met & Mat, Beijing, Peoples R China
[2] Univ Sci & Technol Beijing, Sch Mech Engn, Beijing, Peoples R China
[3] Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian, Peoples R China
[4] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA
[5] Qinghai Univ, Qinghai Prov Engn Res Ctr High Performance Light, Qinghai Prov Key Lab New Light Alloys, Xining, Peoples R China
基金
中国国家自然科学基金; 美国国家科学基金会;
关键词
high-throughput calculation; high-entropy alloys; machine learning; CALPHAD; empirical rules; first-principles calculations; PETTIFOR STRUCTURE MAPS; SOLID-SOLUTION PHASE; SINGLE-PHASE; MULTICOMPONENT ALLOYS; BINARY COMPOUNDS; DESIGN; PREDICTION; STABILITY; PARAMETER; MG;
D O I
10.3389/fmats.2020.00290
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
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.
引用
收藏
页数:12
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