Transformation of grain boundary structure and point defect segregation under high pressure in MgO

Abstract

Atomistic simulations were performed to reveal the pressure dependence of grain boundary structure and point defect segregation for symmetric tilt boundaries in MgO. We found that most of the boundaries studied transform to a different atomic arrangement at each threshold pressure more than once. In addition, the driving force for segregation of intrinsic vacancy was found to increase with the increase of pressure.