Computer modelling of Bi12SiO20 and Bi4Si3O12: Intrinsic defects and rare earth ion incorporation

Jackson

doi:10.1016/j.jssc.2020.121608

Computer modelling of Bi12SiO20 and Bi4Si3O12: Intrinsic defects and rare earth ion incorporation

Jackson

Authors

Robert Jackson r.a.jackson@keele.ac.uk

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.

Acceptance Date	Jul 22, 2020
Publication Date	Dec 1, 2020
Journal	Journal of Solid State Chemistry
Print ISSN	0022-4596
Publisher	Elsevier
DOI	https://doi.org/10.1016/j.jssc.2020.121608
Keywords	Computer simulations, Intrinsic defects, BSO
Publisher URL	https://doi.org/10.1016/j.jssc.2020.121608