Element-resolved local lattice distortion in complex concentrated alloys: An 
observable signature of electronic effects

Oh, Hyun Seok; Odbadrakh, Khorgolkhuu; Ikeda, Yuji; Mu, Sai; Körmann, Fritz; Sun, Cheng-Jun; Ahn, Heh Sang; Yoon, Kook Noh; Ma, Duancheng; Tasan, Cemal Cem; Egami, Takeshi; Park, Eun Soo

doi:10.1016/j.actamat.2021.117135

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Element-resolved local lattice distortion in complex concentrated alloys: An observable signature of electronic effects

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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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Citation

Oh, H. S., Odbadrakh, K., Ikeda, Y., Mu, S., Körmann, F., Sun, C.-J., et al. (2021). Element-resolved local lattice distortion in complex concentrated alloys: An observable signature of electronic effects. Acta Materialia, 216: 117135. doi:10.1016/j.actamat.2021.117135.

Cite as: https://hdl.handle.net/21.11116/0000-0009-4576-5

Abstract

Complex concentrated alloys (CCAs) are of growing interest due to their outstanding mechanical properties that exceed the property limits of conventional alloys. Whereas the superior properties are often attributed to severe lattice distortion, to date it is not clear what controls the lattice distortion and how it affects the mechanical properties of CCAs. In this work, we study the element-resolved local lattice distortion (ELLD) in CCAs of 3d transition-metal elements (3d CCAs) by the extended X-ray absorption fine structure experiment and the density-functional theory calculations. We show that ELLD is primarily dependent upon charge transfer among elements and affects the properties through atomic-level pressure and orbital transition. The ELLD provides a qualitative measure of the effective atomic size for explaining element-specific properties and macroscopic properties. © 2021