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

TL;DR

This paper applies a pair-interaction model to refractory high entropy alloys, demonstrating its accuracy and robustness in predicting energies and providing insights into strengthening mechanisms and energy fluctuations.

Contribution

It introduces a simple, robust pair-interaction model for HEAs and derives an expression for intrinsic energy fluctuation, enhancing understanding of alloy behavior.

Findings

Model accurately predicts configuration energies of specific HEAs.

Element-element pair interactions reveal strengthening mechanisms.

Derived energy fluctuation expression guides theoretical and computational studies.

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.