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Free keywords:
Atoms; Calculations; Chemical analysis; Entropy; High-entropy alloys; Regression analysis, Chemical environment; Correlation analysis; First-principles calculation; Linear regression models; Local environment effects; Local lattice distortion; Second-nearest-neighbor; Valence electron concentration, Refractory alloys
Abstract:
Local lattice distortions in a series of body-centered cubic alloys, including refractory high-entropy alloys, are investigated by means of atomic volumes, atomic charges, and atomic stresses defined by the Bader charge analysis based on first-principles calculations. Analyzing the extensive data sets, we find large distributions of these atomic properties for each element in each alloy, indicating a large impact of the varying local chemical environments. We show that these local-environment effects can be well understood and captured already by the first and the second nearest neighbor shells. Based on this insight, we employ linear regression models up to the second nearest neighbor shell to accurately predict these atomic properties. Finally, we find that the elementwise-averaged values of the atomic properties correlate linearly with the averaged valence-electron concentration of the considered alloys. © 2020 authors. Published by the American Physical Society.
