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Journal of Materials Science

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01-03-2007 | Nonstoichiometric Compounds

Use of massively parallel molecular dynamics simulations for radiation damage in pyrochlores

Authors: Ilian T. Todorov, Neil L. Allan, J. A. Purton, Martin T. Dove, William Smith

Published in: Journal of Materials Science | Issue 6/2007

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Abstract

DL_POLY_3 is a general purpose molecular dynamics (MD) simulation package designed to simulate systems of the order of tens of millions of particles and beyond by efficiently harnessing the power of modern computer clusters. Here we discuss the package design, functionality and report on performance and capability limits. We then report the application of DL_POLY_3 to study radiation cascades in Gd₂Ti₂O₇ and Gd₂Zr₂O₇, potential materials for high-level radioactive waste storage and discuss problems associated with the analysis of the cascades. We see little direct amorphisation but rather the start of a transition to the fluorite structure which is more pronounced for the Zr than the Ti compound.

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Title: Use of massively parallel molecular dynamics simulations for radiation damage in pyrochlores
Authors: Ilian T. Todorov
Neil L. Allan
J. A. Purton
Martin T. Dove
William Smith
Publication date: 01-03-2007
Publisher: Kluwer Academic Publishers-Plenum Publishers
Published in: Journal of Materials Science / Issue 6/2007
Print ISSN: 0022-2461
Electronic ISSN: 1573-4803
DOI: https://doi.org/10.1007/s10853-006-1323-x

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