Computer modelling of Bi12SiO20 and Bi4Si3O12: Intrinsic defects and rare earth ion incorporation
(2020)
Journal Article
Jackson. (2020). Computer modelling of Bi12SiO20 and Bi4Si3O12: Intrinsic defects and rare earth ion incorporation. Journal of Solid State Chemistry, https://doi.org/10.1016/j.jssc.2020.121608
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 materi... Read More about Computer modelling of Bi12SiO20 and Bi4Si3O12: Intrinsic defects and rare earth ion incorporation.