Solution Mechanisms for Li2O in Sc2O3, Y2O3 and La2O3

Alexander Chroneosa,b and Gerdjan Buskerb
a Institute of Microelectronics, NCSR Demokritos, Aghia Paraskevi 15310, Greece. E-mail:
b Department of Materials, Imperial College, London SW7 2BP, United Kingdom

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 A2+ ions in Sc2O3, Y2O3 and La2O3 are considered. The co-solution of Li+ with E4+ ions in Y2O3 is assessed. Sc2O3, Y2O3 and La2O3 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.

Key words: oxides, lithium, atomistic simulation, migration