Computational study of <11¯00> symmetric tilt grain boundaries in Mg and Ti

The energetics of <11¯00> symmetric tilt grain boundaries in Magnesium and Titanium was studied based on semiempirical interatomic potential model. For both metals, similar trends of grain boundary energy as a function of tilt angle were observed. Our calculations suggested that the {112¯3} twin boundary is a cusp in the energy versus misorientation plot, and we demonstrated a unique crystallographic reorientation for {112¯6} twin structures. Structure preferences of several twin boundaries were further confirmed with density-functional-theory calculations.

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