Influence of local lattice distortions on electrical transport of refractory high entropy alloys

SCRIPTA MATERIALIA

卷:170

Article

Mu, Sai^1,3  Wimmer, S.²  Mankovsky, S.²  Ebert, H.²  Stocks, G. M.¹ 

[1] Oak Ridge Natl Lab, Mat Sci & Technol Div, POB 2009, Oak Ridge, TN 37831 USA

[2] Ludwig Maximilians Univ Munchen, Dept Chem, D-81377 Munich, Germany

[3] Univ Calif Santa Barbara, Dept Mat, Santa Barbara, CA 93106 USA

关键词: High entropy alloys;    Local lattice distortion;    Electronic structure;    Transport;    Density functional theory;   

DOI  :  10.1016/j.scriptamat.2019.05.032

来源: Elsevier

【 摘 要 】

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.

【 授权许可】

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