Derivation of enhanced potentials for cerium brannerite and the calculation of lattice and intrinsic defect properties

Mark Read; Rebecca Bird

doi:10.1016/j.nimb.2016.10.015

Derivation of enhanced potentials for cerium brannerite and the calculation of lattice and intrinsic defect properties

Mark Read, Rebecca Bird

Chemistry

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Abstract

A new potential has been derived for ceria and used to calculate its lattice and defect properties. The potential is obtained via a combination of empirical fitting to crystal structural data and parametric fitting to additional physical properties, while the potential is transferred from earlier publications on and . The overall potential is subsequently verified and validated by calculation of elastic and dielectric constants, whose values agree favourably with those measured experimentally. The potential is then employed to calculate intrinsic defect formation energies and predict the most favourable type of intrinsic disorder.

Original language	English
Journal	Nuclear Instruments & Methods in Physics Research. Section B. Beam Interactions With Materials and Atoms
Early online date	24 Oct 2016
DOIs	https://doi.org/10.1016/j.nimb.2016.10.015
Publication status	E-pub ahead of print - 24 Oct 2016

Keywords

Potentials
Novel methodology
Ceriumn brannerite
Atomistic simulation

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1-s2.0-S0168583X16304372-mainAccepted author manuscript, 846 KBLicence: Creative Commons: Attribution-NonCommercial-NoDerivs (CC BY-NC-ND)

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abstract = "A new potential has been derived for ceria and used to calculate its lattice and defect properties. The potential is obtained via a combination of empirical fitting to crystal structural data and parametric fitting to additional physical properties, while the potential is transferred from earlier publications on and . The overall potential is subsequently verified and validated by calculation of elastic and dielectric constants, whose values agree favourably with those measured experimentally. The potential is then employed to calculate intrinsic defect formation energies and predict the most favourable type of intrinsic disorder.",

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N2 - A new potential has been derived for ceria and used to calculate its lattice and defect properties. The potential is obtained via a combination of empirical fitting to crystal structural data and parametric fitting to additional physical properties, while the potential is transferred from earlier publications on and . The overall potential is subsequently verified and validated by calculation of elastic and dielectric constants, whose values agree favourably with those measured experimentally. The potential is then employed to calculate intrinsic defect formation energies and predict the most favourable type of intrinsic disorder.

AB - A new potential has been derived for ceria and used to calculate its lattice and defect properties. The potential is obtained via a combination of empirical fitting to crystal structural data and parametric fitting to additional physical properties, while the potential is transferred from earlier publications on and . The overall potential is subsequently verified and validated by calculation of elastic and dielectric constants, whose values agree favourably with those measured experimentally. The potential is then employed to calculate intrinsic defect formation energies and predict the most favourable type of intrinsic disorder.

KW - Potentials

KW - Novel methodology

KW - Ceriumn brannerite

KW - Atomistic simulation

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DO - 10.1016/j.nimb.2016.10.015

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Derivation of enhanced potentials for cerium brannerite and the calculation of lattice and intrinsic defect properties

Abstract

Keywords

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