An investigation of high entropy alloy conductivity using first-principles calculations
Vishnu Raghuraman, Yang Wang, Michael Widom
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 AlxCoCrFeNi as a function of x. The calculated resistivities are compared with experimental data. We also predict the residual resistivity of refractory high entropy alloy MoNbTaVxW. The calculated resistivity trends are also explained using theoretical arguments.
Topics & Concepts
Coherent potential approximationElectrical resistivity and conductivityAlloyResidualResidual resistivityCondensed matter physicsAb initioResidual entropyScatteringKubo formulaEntropy (arrow of time)Materials scienceConductivityHigh entropy alloysThermodynamicsAb initio quantum chemistry methodsConfiguration entropyStatistical physicsElectronic structurePhysicsMathematicsQuantum mechanicsMetallurgyAlgorithmMoleculeHigh Entropy Alloys StudiesHigh-Temperature Coating BehaviorsMetal and Thin Film Mechanics