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

Raghuraman, Vishnu; Wang, Yang; Widom, Michael

doi:10.1063/5.0065239

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

Journal Article · Wed Sep 22 00:00:00 EDT 2021 · Applied Physics Letters

DOI:https://doi.org/10.1063/5.0065239· OSTI ID:1821387

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Carnegie Mellon Univ., Pittsburgh, PA (United States); Carnegie Mellon University
Carnegie Mellon Univ., Pittsburgh, PA (United States)

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. Furthermore, the calculated resistivity trends are also explained using theoretical arguments.

View Accepted Manuscript (DOE)

Research Organization:: Carnegie Mellon Univ., Pittsburgh, PA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0014506

OSTI ID:: 1821387

Journal Information:: Applied Physics Letters, Journal Name: Applied Physics Letters Journal Issue: 12 Vol. 119; ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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

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