First-principles calculations of twin-boundary and stacking-fault energies in magnesium

The interfacial energies of twin boundaries and stacking faults in metal magnesium have been calculated using first-principles supercell approach. Four types of twin boundaries and two types of stacking faults are investigated, namely, those due to the (10 (1) over bar1) mirror reflection, the (10 (1) over bar1) mirror glide, the (10 (1) over bar2) mirror reflection, the (10 (1) over bar2) mirror glide, the I1 stacking fault and the I2 stacking fault. The effects of supercell size on the calculated interfacial energies are examined. (C) 2010 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.