Structure, Stoichiometry and Stability in Megnetoplumbie and beta-Alumina Structured Type Ceramics;Final rept

摘要

Work has been completed on the atomistic simulation of hexa-aluminate ceramics with the magnetoplumbite and beta-alumina type structures. In this report, three aspects of the work are highlighted. One is the simulation of surface structures. The second concerns details of the interstitially mechanisms observed in molecular dynamics simulations. The novel result here is the observation that the lattice ion always leaves its Beevers-Ross site before the interstitial begins to move towards the lattice site. It is also found that, as expected, the interstitial mechanism is the most common mechanism in the heavily disordered nonstoichiometric structure, as well as in the stoichiometric material. Finally, the disposition of trivalent europium in the phosphor material BAM has been elucidated.