Modelling of the impurity-vacancy interaction in magnesium doped lithium oxide

Abstract

The influence of the Mg2+ impurity on cation migration in Li2O crystals is considered. A static atomistic simulation technique is used to study the most stable forms of impurity vacancy association. The adiabatic barriers for the vacancy motion in the presence of Mg2+ impurity ions in Li2O are calculated and discussed. The formation of impurity-vacancy (Mg2+-Vc)n clusters and their possible further association is investigated.