Using molecular dynamics to predict the solidus and liquidus of mixed oxides (Th,U)O2, (Th,Pu)O2 and (Pu,U)O2
File(s)
Accepted version
Author(s)
Galvin, COT
Burr, PA
Cooper, MWD
Fossati, PCM
Grimes, RW
Type
Journal Article
Abstract
Molecular dynamics (MD) was used to establish a mechanistic basis for the experimentally observed reduction in liquidus and solidus temperatures below the melting point of the end-members for the mixed oxides (Th, U)O2, (Th, Pu)O2 and (Pu, U)O2. This dip is found at additions of the oxide with higher melting point to the oxide with the lower melting point. There are many causes suggested for the dip; here the distribution of the cation Frenkel energy for the mixed oxides caused by the local environment is proposed as a contributor. Furthermore, a variant of the moving interface method which yields information on the position of the solidus and liquidus boundaries, is used to predict the phase diagrams of these systems.
Date Issued
2020-06-01
Date Acceptance
2020-03-18
Citation
Journal of Nuclear Materials, 2020, 534
ISSN
0022-3115
Publisher
Elsevier BV
Journal / Book Title
Journal of Nuclear Materials
Volume
534
Copyright Statement
© 2020 Elsevier Ltd. All rights reserved. This manuscript is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International Licence http://creativecommons.org/licenses/by-nc-nd/4.0/
Identifier
https://www.sciencedirect.com/science/article/pii/S002231151931459X?via%3Dihub
Subjects
Energy
0912 Materials Engineering
Publication Status
Published
Article Number
ARTN 152127
Date Publish Online
2020-03-28