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- W3155113054 abstract "Segregation of rare earth alloying elements are known to segregate to grain boundaries in Mg and suppress grain boundary sliding via strong chemical bonds. Segregation of Mn, however, has recently been found to enhance grain boundary sliding in Mg and thereby boosting its ductility. Taking the Mg (-2114) twin boundary as an example, we have performed a first-principles comparative study on the segregation and chemical bonding of Y, Zn, and Mn at this boundary. We find that both Y-4d and Mn-3d states hybridize with the Mg-3sp states, while Zn-Mg bonding is characterized by charge transfer only. Strong spin-polarization of Mn pushes the up-spin 3d states down, leading to less anisotropic Mn-Mg bonds with more delocalized charge distribution at the twin boundary, and thus promotes grain boundary plasticity, e.g., grain boundary sliding." @default.
- W3155113054 created "2021-04-26" @default.
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- W3155113054 date "2021-01-01" @default.
- W3155113054 modified "2023-09-26" @default.
- W3155113054 title "Spin Polarization of Mn Enhances Grain Boundary Sliding in Mg" @default.
- W3155113054 doi "https://doi.org/10.2139/ssrn.3820201" @default.
- W3155113054 hasPublicationYear "2021" @default.
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