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

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.

18 pages, 9 figures (not including Supplementary Material). The article has been submitted to Applied Physics Letters