Abstract
Defect properties of Bi12SiO12 and Bi4Si3O12 compounds were investigated
using atomistic computer modelling techniques based on energy
minimisation. Interatomic potentials obtained by empirical fitting
reproduce the lattice parameters for both materials and the available
elastic and dielectric constants with reasonable accuracy. The relative
stability of the phases and the intrinsic defects of both phases are
predicted. A new methodology is used for calculating solution energies
for rare earth doping which takes doping concentration into account.
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