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• W2537777284 abstract "Abstract A new potential has been derived for ceria and used to calculate its lattice and defect properties. The Ce 4 + ⋯ O 2 - potential is obtained via a combination of empirical fitting to crystal structural data and parametric fitting to additional physical properties, while the O 2 - ⋯ O 2 - potential is transferred from earlier publications on UO 2 and PuO 2 . 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." @default.
• W2537777284 created "2016-10-28" @default.
• W2537777284 creator A5016826182 @default.
• W2537777284 creator A5090540396 @default.
• W2537777284 date "2017-02-01" @default.
• W2537777284 modified "2023-09-29" @default.
• W2537777284 title "Derivation of enhanced potentials for cerium brannerite and the calculation of lattice and intrinsic defect properties" @default.
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• W2537777284 doi "https://doi.org/10.1016/j.nimb.2016.10.015" @default.
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