OS0122-260 第一原理計算によるMgの一般化積層欠陥エネルギー解析

Abstract

The generalized stacking fault energy (GSFE) curves of the basal and second-pyramidal slips in Magnesium are investigated by first-principles calculations. For the basal slip, the unstable and I_2-type stacking fault energies are decreased with increasing the normal strain perpendicular to the slip plane. In Mg-Y, the I_2-type stacking fault energy is significantly reduced. For the second-pyramidal slip, relaxation of atoms in the slip plane in the in-plane direction perpendicular to the slip direction gives rise to a stable stacking fault in the GSFE curve.