Elastic dipole tensors and relaxation volumes of point defects in concentrated random magnetic Fe-Cr alloys
作者： Sergei L. Dudarev , Tomasz Wejrzanowski , Luca Messina , Pär Olsson , Jan S. Wróbel
DOI: 10.1016/J.COMMATSCI.2021.110435
关键词:
摘要: Point defects in body-centred cubic Fe, Cr and concentrated random magnetic Fe-Cr are investigated using density functional theory of elasticity. The volume a substitutional atom ferromagnetic bcc Fe is approximately 18\% larger than the host atom, whereas antiferromagnetic 5\% smaller atom. Elastic dipole $\boldsymbol{P}$ relaxation $\boldsymbol{\Omega}$ tensors vacancies self-interstitial (SIA) exhibit large fluctuations, with having negative SIA positive volumes. Dipole nearly isotropic across entire alloy composition range, diagonal elements $P_{ii}$ decreasing as function content. Fe-Fe dumbbells more anisotropic Cr-Cr dumbbells. Fluctuations elastic primarily associated variable crystallographic orientations Statistical properties analysed their principal invariants, suggesting that point differ significantly alloys containing below above 10\% at. Cr. vacancy depends sensitively on whether it occupies or lattice site. A correlation between volumes moments found this study suggests magnetism significant factor influencing fields alloys.
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