Derivation of enhanced potentials for plutonium dioxide and the calculation of lattice and intrinsic defect properties

Read, Mark S.D.; Walker, Scott R.; Jackson, Robert A.

Abstract

A new potential has been derived for plutonium dioxide and used to calculate its lattice and defect properties. The Pu4+ ⋯ O2− potential is obtained via a combination of empirical fitting to crystal structural data and parametric fitting to additional physical properties, while the O2− ⋯ O2− potential is transferred from an earlier publication on UO2. The overall potential is subsequently verified and validated by calculation of elastic and dielectric constants, whose values agree favourably with those measured experimentally. Calculations are then presented of the intrinsic defect formation energies and predictions of the expected type of intrinsic disorder made.

Citation

Read, M. S., Walker, S. R., & Jackson, R. A. (2014). Derivation of enhanced potentials for plutonium dioxide and the calculation of lattice and intrinsic defect properties. Journal of Nuclear Materials, 448(1-3), 20-25. https://doi.org/10.1016/j.jnucmat.2014.01.020

• Journal Article Type: Article
• Acceptance Date: Jan 13, 2014
• Online Publication Date: Jan 27, 2014
• Publication Date: 2014-05
• Deposit Date: Jun 15, 2023
• Journal: Journal of Nuclear Materials
• Print ISSN: 0022-3115
• Publisher: Elsevier
• Peer Reviewed: Peer Reviewed
• Volume: 448
• Issue: 1-3
• Pages: 20-25
• DOI: https://doi.org/10.1016/j.jnucmat.2014.01.020
• Keywords: Nuclear Energy and Engineering; General Materials Science; Nuclear and High Energy Physics
• Additional Information: This article is maintained by: Elsevier; Article Title: Derivation of enhanced potentials for plutonium dioxide and the calculation of lattice and intrinsic defect properties; Journal Title: Journal of Nuclear Materials; CrossRef DOI link to publisher maintained version: https://doi.org/10.1016/j.jnucmat.2014.01.020; Content Type: article; Copyright: Copyright © 2014 Elsevier B.V. All rights reserved.