Solution Mechanisms for Li₂O in Sc₂O₃, Y₂O₃ and La₂O₃

Alexander Chroneos^a,b and Gerdjan Busker^b
a Institute of Microelectronics, NCSR Demokritos, Aghia Paraskevi 15310, Greece. E-mail: chroneos@imel.demokritos.gr
^b Department of Materials, Imperial College, London SW7 2BP, United Kingdom

Abstract
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