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 (101¯1) mirror reflection, the (101¯1) mirror glide, the (101¯2) mirror reflection, the (101¯2) mirror glide, the I1 stacking fault and the I2 stacking fault. The effects of supercell size on the calculated interfacial energies are examined.