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Autor(en): Ishibashi, Shoji
Ikeda, Yuji
Körmann, Fritz
Grabowski, Blazej
Neugebauer, Jörg
Titel: Correlation analysis of strongly fluctuating atomic volumes, charges, and stresses in body-centered cubic refractory high-entropy alloys
Erscheinungsdatum: 2020
Dokumentart: Zeitschriftenartikel
Seiten: 15
Erschienen in: Physical review materials 4 (2020), 023608
URI: http://nbn-resolving.de/urn:nbn:de:bsz:93-opus-ds-113565
http://elib.uni-stuttgart.de/handle/11682/11356
http://dx.doi.org/10.18419/opus-11339
ISSN: 2475-9953
Zusammenfassung: 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.
Enthalten in den Sammlungen:03 Fakultät Chemie

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