caa a22 4500 463223012 CHVBK 20180405153218.0 cr unu---uuuuu 170326e20070301xx s 000 0 eng 10.1007/s10853-006-1323-x doi (NATIONALLICENCE)springer-10.1007/s10853-006-1323-x Use of massively parallel molecular dynamics simulations for radiation damage in pyrochlores [Elektronische Daten] [Ilian Todorov, Neil Allan, J. Purton, Martin Dove, William Smith] 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. Springer Science+Business Media, LLC, 2007 Todorov Ilian Department of Computational Science and Engineering, CCLRC, Daresbury Laboratory, WA4 4AD, Warrington, UK aut Allan Neil School of Chemistry, University of Bristol, Cantock's Close, BS8 1TS, Bristol, UK aut Purton J. Department of Computational Science and Engineering, CCLRC, Daresbury Laboratory, WA4 4AD, Warrington, UK aut Dove Martin Department of Earth Sciences, University of Cambridge, Downing Street, CB2 3EQ, Cambridge, UK aut Smith William Department of Computational Science and Engineering, CCLRC, Daresbury Laboratory, WA4 4AD, Warrington, UK aut Journal of Materials Science Kluwer Academic Publishers-Plenum Publishers; http://www.springer-ny.com 42/6(2007-03-01), 1920-1930 0022-2461 42:6<1920 2007 42 10853 https://doi.org/10.1007/s10853-006-1323-x text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10853-006-1323-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Todorov Ilian Department of Computational Science and Engineering, CCLRC, Daresbury Laboratory, WA4 4AD, Warrington, UK aut NATIONALLICENCE 700 1- Allan Neil School of Chemistry, University of Bristol, Cantock's Close, BS8 1TS, Bristol, UK aut NATIONALLICENCE 700 1- Purton J. Department of Computational Science and Engineering, CCLRC, Daresbury Laboratory, WA4 4AD, Warrington, UK aut NATIONALLICENCE 700 1- Dove Martin Department of Earth Sciences, University of Cambridge, Downing Street, CB2 3EQ, Cambridge, UK aut NATIONALLICENCE 700 1- Smith William Department of Computational Science and Engineering, CCLRC, Daresbury Laboratory, WA4 4AD, Warrington, UK aut NATIONALLICENCE 773 0- Journal of Materials Science Kluwer Academic Publishers-Plenum Publishers; http://www.springer-ny.com 42/6(2007-03-01), 1920-1930 0022-2461 42:6<1920 2007 42 10853 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer