TY - JOUR

T1 - Correlation analysis of strongly fluctuating atomic volumes, charges, and stresses in body-centered cubic refractory high-entropy alloys

AU - Ishibashi, Shoji

AU - Ikeda, Yuji

AU - Körmann, Fritz

AU - Grabowski, Blazej

AU - Neugebauer, Jörg

PY - 2020

Y1 - 2020

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85082773083&partnerID=8YFLogxK

U2 - 10.1103/PhysRevMaterials.4.023608

DO - 10.1103/PhysRevMaterials.4.023608

M3 - Article

AN - SCOPUS:85082773083

VL - 4

JO - Physical Review Materials

JF - Physical Review Materials

SN - 2475-9953

IS - 2

M1 - 023608

ER -