作者
Konstantin Gubaev, Viktor Zaverkin, Prashanth Srinivasan, Andrew Ian Duff, Johannes Kästner, Blazej Grabowski
发表日期
2023/7/25
期刊
npj Computational Materials
卷号
9
期号
1
页码范围
129
出版商
Nature Publishing Group UK
简介
Chemically complex multicomponent alloys possess exceptional properties derived from an inexhaustible compositional space. The complexity however makes interatomic potential development challenging. We explore two complementary machine-learned potentials—the moment tensor potential (MTP) and the Gaussian moment neural network (GM-NN)—in simultaneously describing configurational and vibrational degrees of freedom in the Ta-V-Cr-W alloy family. Both models are equally accurate with excellent performance evaluated against density-functional-theory. They achieve root-mean-square-errors (RMSEs) in energies of less than a few meV/atom across 0 K ordered and high-temperature disordered configurations included in the training. Even for compositions not in training, relative energy RMSEs at high temperatures are within a few meV/atom. High-temperature molecular dynamics forces have …
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