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

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_xCoCrFeNi 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_xW. The calculated resistivity trends are also explained using theoretical arguments. We also discuss the inclusion of chemical short range order effects in the conductivity calculations by combining the Kubo-Greenwood equation with the Cluster Averaged Coherent Potential Approximation.