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arXiv · 1907.10223

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

Xianglin Liu·Jiaxin Zhang·Sirui Bi·Yang Wang·G. Malcolm Stocks·Markus Eisenbach
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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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Xianglin Liu, Jiaxin Zhang, Sirui Bi, Yang Wang, G. Malcolm Stocks, Markus Eisenbach. 2019-07-24. Chemical complexity in high entropy alloys: A pair-interaction perspective. https://arxiv.org/abs/1907.10223

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