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

被引：16
|
作者：
Todorov, Ilian T. [1 ]
Allan, Neil L.
Purton, J. A.
Dove, Martin T.
Smith, William
机构：
[1] CCLRC, Daresbury Lab, Dept Computat Sci & Engn, Warrington WA4 4AD, Cheshire, England
[2] Univ Bristol, Sch Chem, Bristol BS8 1TS, Avon, England
[3] Univ Cambridge, Dept Earth Sci, Cambridge CB2 3EQ, England
来源：
JOURNAL OF MATERIALS SCIENCE | 2007年 / 42卷 / 06期
基金：
英国自然环境研究理事会;
关键词：
D O I：
10.1007/s10853-006-1323-x
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
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.
引用
收藏
页码：1920 / 1930
页数：11
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