Computer modelling of : I. Interionic potentials and intrinsic defects
R A Jackson; M E G Valerio; J F de Lima
Журнал:
Journal of Physics: Condensed Matter
Дата:
1996-12-09
Аннотация:
A computational study of is presented. Interionic potentials are fitted to experimental data and the resulting potentials used to calculate the defect behaviour. Energies of formation of basic defects are obtained and used to predict intrinsic disorder and to calculate activation energies for ion migration. This information is used to suggest the possible mechanisms involved in the ionic conductivity of the material.
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