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Spin Polarization of Mn Could Enhance Grain Boundary Sliding in Mg
Vei Wang1,2, Jun-Ping Du3, Hidetoshi Somekawa4,5
1State Key Laboratory of Marine Resource Utilization in South China Sea, School of Materials Science and Engineering, Hainan University, Haikou 570228, China.
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, thereby boosting its ductility. Taking the Mg (2¯114) twin boundary as an example, we performed a first-principles comparative study on the segregation and chemical bonding of Y, Zn, and Mn at this boundary. We found that both Y-4d and Mn-3d states hybridized with the Mg-3sp states, while Zn-Mg bonding was characterized by charge transfer only. Strong spin-polarization of Mn pushed 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.
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