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

Shoji Ishibashi, Yuji Ikeda, Fritz Körmann, Blazej Grabowski, Jörg Neugebauer
2020 PHYSICAL REVIEW MATERIALS  
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
more » ... 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 elementwiseaveraged values of the atomic properties correlate linearly with the averaged valence-electron concentration of the considered alloys.
doi:10.1103/physrevmaterials.4.023608 fatcat:afy3grpprzczzgbo652pfyyau4