Effect of chemical short range order on the residual resistivity of BCC high entropy alloy AlCrTiV: A first principles study
ORAL
Abstract
Chemical short range order can significantly affect the structural and functional properties of disordered alloys. Predicting the effect of short range order on these properties is therefore of great scientific and practical interest. In this work, we examine how chemical ordering in BCC AlCrTiV affects the electrical resistivity. First we perform ab-initio Monte Carlo Molecular Dynamics (MCMD) simulations to obtain the equilibrium short range order parameters at various temperatures. We then generate short range ordered supercells and calculate the electrical resistivity using the Kubo-Greenwood equation in combination with locally self-consistent multiple scattering (LSMS) theory. We explain the observed resistivity trends using the density of states at the Fermi energy. We also compare the LSMS results with first-principles Korringa-Kohn-Rostoker Coherent Potential Approximation (KKR-CPA) for the completely disordered structure.
*This work was supported by NSF under grant DMR-2103958. We also used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. MW was supported by the Department of Energy under Grant No. DE-SC0014506. This research also used the resources of the National Energy Research Scientific Computing Center (NERSC), a US Department of Energy Office of Science User Facility operated under contract number DE-AC02-05CH11231 using NERSC award BES-ERCAP24744.
