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Predictions of strontium accommodation in A2B2O7 pyrochlores

Published online by Cambridge University Press:  31 January 2011

Mohsin Pirzada ,
Robin W. Grimes ,
John Maguire  and
Kurt Sickafus
Mohsin Pirzada
Affiliation:
Department of Materials, Imperial College, London SW72BP, United Kingdom
Robin W. Grimes
Affiliation:
Department of Materials, Imperial College, London SW72BP, United Kingdom, and Los Angeles National Laboratory, Los Alamos, New Mexico 87545
John Maguire
Affiliation:
AFRL/MLMR, Air Force Research Laboratory, Wright Patterson Air Force Laboratory, Ohio 45433
Kurt Sickafus
Affiliation:
Los Alamos National Laboratory, Los Alamos, New Mexico 87545
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Abstract

A2B2O7 pyrochlore oxides are being considered as potential host materials for the immobilization of fission products. It is therefore important to establish the relative ability of these compounds to accommodate fission product ions. We address this issue by using computer simulations to predict the structures and relative equilibrium energies associated with solution of Sr2+ over an extensive compositional range. Results indicate that strontium is accommodated via substitution for A host cations with oxygen vacancy compensation. This results in a nonstoichiometric composition. Optimum compositions and defect clusters structures are identified by constructing contour energy maps.

Type
Articles
Information
Journal of Materials Research , Volume 17 , Issue 8 , August 2002 , pp. 2041 - 2047
Copyright
Copyright © Materials Research Society 2002

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