Energy minimization methods were used in atomistic computer simulations to determine the energetics of Pu(3+) and Pu(4+) substitutions and interstitials in zircon, including the effect of ion size. The lowest energy was found for Pu(4+) on Zr sites. The lowest energy for Pu(3+) substitutions was found for the defect cluster 2Pu(3+) on Zr sites plus an oxygen vacancy. Mean field calculations of unit-cell volumes for 8% Pu substitutions were in agreement with XRD data.
Revised: February 23, 2000 |
Published: February 29, 2000
Citation
Williford R.E., B.D. Begg, W.J. Weber, and N.J. Hess. 2000.Computer Simulation of Pu3+ and Pu4+ Substitutions in Zircon.Journal of Nuclear Materials 278, no. 2-3:207-211.PNNL-SA-31106.