Computational study of < 1(1)over-bar00 > symmetric tilt grain boundaries in Mg and Ti
C Ni and H Ding and M Asta and XJ Jin, SCRIPTA MATERIALIA, 109, 94-99 (2015).
The energetics of < 1<(1)over bar>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 11 (2) over bar3 twin boundary is a cusp in the energy versus misorientation plot, and we demonstrated a unique crystallographic reorientation for 11 (2) over bar6 twin structures. Structure preferences of several twin boundaries were further confirmed with density-functional-theory calculations. (C) 2015 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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