Molecular dynamics simulation of vacancy in periclase (MgO)

Abstract

We studied to clarify the movement frequency and the movement style of Mg and O vacancies in periclase (MgO) using molecular dynamics simulation. We calculated in the size of cells between 6x6x6 and 10x10x10, at atomosphere and the temperature from 300K to 3000K. The MD cells contained a vacancy of Mg and O one by one. Vacancies moved above 1600K, though their didn't below 1600K temperature. The movement frequency of Mg vacancy was higher than O. Each of the movement frequency of Mg vacancy and O has increased in exponential as the temperature increases. Coupled vacancies at the lower temperature have longer duration time than at the higher temperature.