Molecular Dynamics Simulations of Ion Motion in Divalent and Mixed Monovalent-Divalent Beta-Alumina

摘要

The ability to design materials with specified properties is an intriguing goal,one which may become obtainable with the growing accessibility of fast computers. To reach this goal, however, computer models must be developed which can accurately reproduce experimentally observed properties of known materials before they can be trusted as design tools. Beta''-alumina is a particularly good material for testing such models. Well-known for its ability to undergo ion exchange with a variety of mono, di, and trivalent cations exhibits different structural, optical, and transport properties depending on its mobile ion content. Therefore, a reasonable computer model for beta' alumina should be able to reproduce the properties of any of its isomorphs.