Computer simulation of Pu3+ and Pu4+ substitutions in zircon

Authors
Williford, RE Begg, BD Weber, WJ Hess, NJ
Citation
Re. Williford et al., Computer simulation of Pu3+ and Pu4+ substitutions in zircon, J NUCL MAT, 278(2-3), 2000, pp. 207-211
Citations number
15
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science","Nuclear Emgineering
Journal title
JOURNAL OF NUCLEAR MATERIALS
ISSN journal
00223115 → ACNP
Volume
278
Issue
2-3
Year of publication
2000
Pages
207 - 211
Database
ISI
SICI code
0022-3115(200004)278:2-3<207:CSOPAP>2.0.ZU;2-1
Abstract
Energy minimization methods were used in atomistic computer simulations to determine the energetics of Pu3+ and Pu4+ substitutions and interstitials i n zircon, including the effect of ion size. The lowest energy was found for Pu-Zr(4+) substitutions. The lowest energy for Pu3+ substitutions was foun d for the defect cluster 2Pu(Zr)(3+') + V-O(..). Mean field calculations of unit-cell Volumes for 8% Pu substitutions were in agreement with X-ray dif fraction (XRD) data. (C) 2000 Elsevier Science B.V. All rights reserved.