Spin Polarization of Mn Could Enhance Grain Boundary Sliding in Mg

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 over bar 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.

Automated summary

This study examines the segregation of rare earth alloying elements in magnesium and its effect on grain boundary sliding. It is found that the segregation of manganese enhances the grain boundary sliding and promotes the ductility of magnesium.