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Molecular Dynamics Study of a Nuclear Waste Glass Matrix With Plutonium

Published online by Cambridge University Press:  10 February 2011

C. Meis ,
J. M Delaye  and
D. Ghaleb
C. Meis
Affiliation:
DCC/DPE/SPCP/LEPCA, Saclay Research Center, 91191 Gif-sur-Yvette Cedex, France. Commissariat à l' Énergie Atomique (CEA).
J. M Delaye
Affiliation:
DCC/DRRV/SCD/LIECM, RhÔne Valley Research Center, BP 171, 30207 Bagnols-sur-Cèze Cedex, France. Commissariat à l' Énergie Atomique (CEA).
D. Ghaleb
Affiliation:
DCC/DRRV/SCD/LIECM, RhÔne Valley Research Center, BP 171, 30207 Bagnols-sur-Cèze Cedex, France. Commissariat à l' Énergie Atomique (CEA).
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Abstract

Molecular dynamics simulation techniques were applied to model the incorporation of plutonium in the French nuclear waste glass matrix. Born-Mayer-Huggins analytical potentials were established to characterize short-range interactions between Pu–O and Pu–Pu pairs; the potentials were fitted to the structural properties of plutonium dioxide in the light of a recent experimental study showing that plutonium is found as Pu(IV) in the glass. The transferability of the established potentials to the glass structure is discussed, and the potential parameters are further refined by molecular dynamics simulations in an aluminoborosilicate glass to obtain mean Pu–O interatomic distances and firstneighbor coordination numbers matching the experimental values as closely as possible. Previously published Born-Mayer-Huggins potentials supplemented by Stillinger-Weber three-body terms were used for oxygen-cation and cation-cation interactions. The difficulties encountered in establishing a Pu–O potential that provides satisfactory results in both oxides and glasses are also discussed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 556: Symposium QQ – Scientific Basis for Nuclear Waste Management XXII , 1999 , 345
Copyright
Copyright © Materials Research Society 1999

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References

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