An investigation of high entropy alloy conductivity using first-principles calculations

TL;DR

This paper uses first-principles calculations combined with the Kubo-Greenwood equation to study the electrical resistivity of high entropy alloys, providing theoretical predictions and comparisons with experimental data.

Contribution

It introduces a computational approach to accurately predict residual resistivity in high entropy alloys using ab initio methods and the KKR-CPA framework.

Findings

Calculated resistivities for Al$_x$CoCrFeNi match experimental data.

Predicted resistivity trends for MoNbTaV$_x$W alloys.

Theoretical explanations for resistivity behavior.

Abstract

The Kubo-Greenwood equation, in combination with the first-principles Korringa-Kohn-Rostoker Coherent Potential Approximation (KKR-CPA) can be used to calculate the DC residual resistivity of random alloys at T = 0 K. We implemented this method in a multiple scattering theory based ab initio package, MuST, and applied it to the ab initio study of the residual resistivity of the high entropy alloy Al$_x$CoCrFeNi as a function of $x$. The calculated resistivities are compared with experimental data. We also predict the residual resistivity of refractory high entropy alloy MoNbTaV$_x$W. The calculated resistivity trends are also explained using theoretical arguments.