Computer simulation of defects and diffusion in perovskites

K. Wright, G. D. Price

Research output: Contribution to journalArticlepeer-review

40 Citations (Scopus)


Computer simulation techniques were used to study the defect and diffusion processes in the perovskites SrTiO3, CaTiO3, and MgSiO3. The prediction of oxygen diffusion activation enthalpies in SrTiO3 agrees well with experimentally determined values thus justifying the use of such methods for materials with the perovskite structure. The simulations predict that at pressures above 60 GPa, the nonstoichiometric MgO Schottky defect will to be the most favorable and that Mg will replace Si as the slowest moving ionic species. The activation volume for Si diffusion is found to be negative. The magnitude of activation enthalpies for intrinsic defect processes is large. -from Authors

Original languageEnglish
JournalJournal of Geophysical Research
Issue numberB12
Publication statusPublished - 1 Jan 1993
Externally publishedYes


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