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

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Ishibashi,  Shoji
Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;
Center for Materials Research by Information Integration (CMI2), Research and Services Division of Materials Data and Integrated System (MaDIS), National Institute for Materials Science (NIMS), Tsukuba, Ibaraki, 305-0047, Japan;
Research Center for Computational Design of Advanced Functional Materials (CD-FMat), National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki, 305-8568, Japan;

/persons/resource/persons213500

Ikeda,  Yuji
Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;
Institute of Materials Science, University of Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany;

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Körmann,  Fritz
Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;
Department of Materials Science and Engineering, Delft University of Technology, Mekelweg 2, 2628 CD Delft, The Netherlands;

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Neugebauer,  Jörg
Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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PhysRevMaterials.4.023608.pdf
(Supplementary material), 3MB

Citation

Ishibashi, S., Ikeda, Y., Körmann, F., Grabowski, B., & Neugebauer, J. (2020). Correlation analysis of strongly fluctuating atomic volumes, charges, and stresses in body-centered cubic refractory high-entropy alloys. Physical Review Materials, 4(2): 023608. doi:10.1103/PhysRevMaterials.4.023608.


Cite as: http://hdl.handle.net/21.11116/0000-0006-9209-B
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.