Use of massively parallel molecular dynamics simulations for radiation damage in pyrochlores |
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| Authors: | Ilian T Todorov Neil L Allan J A Purton Martin T Dove William Smith |
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| Affiliation: | (1) Department of Computational Science and Engineering, CCLRC, Daresbury Laboratory, Warrington, WA4 4AD, UK;(2) School of Chemistry, University of Bristol, Cantock’s Close, Bristol, BS8 1TS, UK;(3) Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge, CB2 3EQ, UK |
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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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