Solution Mechanisms for Li_2O in Sc_2O_3,Y_2O_3 and La_2O_3

摘要

Solution mechanisms in bixbyite are studied using atomistic simulation techniques.Defect reactions for the solution of Li~+ ions and the co-solution of Li~+ with A~(2+) ions in Sc_2O_3,Y_2O_3 and La2O3 are considered.The co-solution of Li~+ with E~(4+) ions in Y_2O_3 is assessed.Sc_2O_3,Y_2O_3 and La_2O_3 in their bixbyite form are chosen to enhance the ability to compare the effect of the lattice parameter on the solution properties.Both single isolated impurities and defect clusters are considered,the defect clusters are proved to be energetically favourable.