Chemical complexity in high entropy alloys: A pair-interaction perspective

2019/07/24 by Liu, Xianglin, Zhang, Jiaxin, Bi, Sirui +3
#FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)

paper · doi:10.48550/arxiv.1907.10223

Abstract

The recently proposed pair-interaction model is applied to study a series of refractory high entropy alloys. The results demonstrate the simplicity, robustness, and high accuracy of this model in predicting the configuration energies of NbMoTaW, NbMoTaWV and NbMoTaWTi. The element-element pair interaction parameters obtained from the linear regression of first-principle data provide a new perspective to understand the strengthening mechanism in HEAs, as revealed by comparing the effects of adding vanadium and titanium. Using the pair-interaction model, an expression for the intrinsic energy fluctuation is derived, which provides guidance on both theoretical modeling and first principles calculation.

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