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

Todorov, I. T. and Allan, N. L. and Purton, J. A. and Dove, M. T. and Smith, W. (2007) Use of massively parallel molecular dynamics simulations for radiation damage in pyrochlores. Journal of Materials Science, 42 (6). pp. 1920-1930. DOI https://doi.org/10.1007/s10853-006-1323-x

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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.

Item Type:	Article
Uncontrolled Keywords:	2007 AREP IA53 2007 P
Divisions:	03 - Mineral Sciences
Journal or Publication Title:	Journal of Materials Science
Volume:	42
Page Range:	pp. 1920-1930
Identification Number:	https://doi.org/10.1007/s10853-006-1323-x
Depositing User:	Sarah Humbert
Date Deposited:	16 Feb 2009 13:03
Last Modified:	23 Jul 2013 10:08
URI:	http://eprints.esc.cam.ac.uk/id/eprint/737

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