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arXiv · 2007.15424

Elastic dipole tensors and relaxation volumes of point defects in concentrated random magnetic Fe-Cr alloys

Jan S. Wróbel·Marcin R. Zemła·Duc Nguyen-Manh·Pär Olsson·Luca Messina·Christophe Domain·Tomasz Wejrzanowski·Sergei L. Dudarev
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Abstract

Point defects in body-centred cubic Fe, Cr and concentrated random magnetic Fe-Cr are investigated using density functional theory and theory of elasticity. The volume of a substitutional Cr atom in ferromagnetic bcc Fe is approximately 18\% larger than the volume of a host Fe atom, whereas the volume of a substitutional Fe atom in antiferromagnetic bcc Cr is 5\% smaller than the volume of a host Cr atom. Elastic dipole $\boldsymbol{P}$ and relaxation volume $\boldsymbol{\Omega}$ tensors of vacancies and self-interstitial atom (SIA) defects exhibit large fluctuations, with vacancies having negative and SIA large positive relaxation volumes. Dipole tensors of vacancies are nearly isotropic across the entire alloy composition range, with diagonal elements $P_{ii}$ decreasing as a function of Cr content. Fe-Fe and Fe-Cr SIA dumbbells are more anisotropic than Cr-Cr dumbbells. Fluctuations of elastic dipole tensors of SIA defects are primarily associated with the variable crystallographic orientations of the dumbbells. Statistical properties of tensors $\boldsymbol{P}$ and $\boldsymbol{\Omega}$ are analysed using their principal invariants, suggesting that point defects differ significantly in alloys containing below and above 10\% at. Cr. The relaxation volume of a vacancy depends sensitively on whether it occupies a Fe or a Cr lattice site. A correlation between elastic relaxation volumes and magnetic moments of defects found in this study suggests that magnetism is a significant factor influencing elastic fields of defects in Fe-Cr alloys.

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Jan S. Wróbel, Marcin R. Zemła, Duc Nguyen-Manh, Pär Olsson, Luca Messina, Christophe Domain, Tomasz Wejrzanowski, Sergei L. Dudarev. 2020-07-30. Elastic dipole tensors and relaxation volumes of point defects in concentrated random magnetic Fe-Cr alloys. https://doi.org/10.1016/j.commatsci.2021.110435

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