The interfacial energies of twin boundaries and stacking faults in metal magnesium were calculated using first-principles super-cell approach. Four types of twin boundaries and two types of stacking faults were investigated, namely, those due to the (10•1) mirror reflection, the (10•1) mirror glide, the (10•2) mirror reflection, the (10•2) mirror glide, the I1 stacking fault and the I2 stacking fault. The effects of super-cell size on the calculated interfacial energies were examined.

First-Principles Calculations of Twin-Boundary and Stacking-Fault Energies in Magnesium. Y.Wang, L.Q.Chen, Z.K.Liu, S.N.Mathaudhu: Scripta Materialia, 2010, 62[9], 646-9