Journal
SCRIPTA MATERIALIA
Volume 170, Issue -, Pages 189-194Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.scriptamat.2019.05.032
Keywords
High entropy alloys; Local lattice distortion; Electronic structure; Transport; Density functional theory
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Funding
- Energy Dissipation to Defect Evolution (EDDE), an Energy Frontier Research Center - US Department of Energy, Office of Science, Basic Energy Sciences [DE-AC05-000R22725]
- DOE Office of Science User Facility [DE-AC05-000R22725]
- Deutsche Forschungsgemeinschaft [SPP 1538, EB154/25]
- U.S. Department of Energy [DE-AC05-000R22725]
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We employ first-principles alloy theories to assess the influence of local lattice distortions on the electronic transport of six body-centered cubic high-entropy alloys. We find weak disorder smearing of bands in the ideal lattice due to the similar number of valence electrons among alloying elements. Allowing relaxation, we demonstrate that local distortions in NbMoTaW and VNbMoTaW are small while they are anomalously large in HfNbTiZr, HfNbTaTiZr, VCrZrNb and CrNbTiVZr. The Fermi surfaces of the latter are strongly smeared by local distortions, leading to nearly-saturated resistivities. These findings address the important local relaxation effect on the electronic structure of high-entropy alloys. (C) 2019 Elsevier Ltd. All rights reserved.
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