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Rezende, MVDS, Paschoal, CWA, Valerio, MEG and Jackson, RA (2020) Computer modelling of Bi12SiO20 and Bi4Si3O12: Intrinsic defects and rare earth ion incorporation. Journal of Solid State Chemistry, 292. ISSN 0022-4596

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Computer modelling of Bi12SiO20 and Bi4Si3O12.docx - Accepted Version
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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.

Item Type: Article
Additional Information: This is the accepted author manuscript (AAM). The final published version (version of record) is available online via Elsevier at https://doi.org/10.1016/j.jssc.2020.121608 - please refer to any applicable terms of use of the publisher.
Uncontrolled Keywords: Computer simulations, Intrinsic defects, BSO
Divisions: Faculty of Natural Sciences > School of Chemical and Physical Sciences
Depositing User: Symplectic
Date Deposited: 10 Dec 2020 14:07
Last Modified: 09 Aug 2022 01:30
URI: https://eprints.keele.ac.uk/id/eprint/9010

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