Journal
PHYSICAL REVIEW MATERIALS
Volume 4, Issue 2, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevMaterials.4.023608
Keywords
-
Categories
Funding
- Materials research by Information Integration Initiative (MI2I) project of the Support Program for Starting Up Innovation Hub from JST
- MEXT
- German Research Foundation (DFG)
- Netherlands Organization for Scientific Research (NWO) under VIDI [15707]
- European Union [639211]
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available