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首页> 外文期刊>Journal of Materials Science >Use of massively parallel molecular dynamics simulations for radiation damage in pyrochlores
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Use of massively parallel molecular dynamics simulations for radiation damage in pyrochlores

机译:大规模并行分子动力学模拟在烧绿石中辐射损伤中的应用

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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.
机译:DL_POLY_3是一种通用的分子动力学(MD)仿真程序包,旨在通过有效利用现代计算机集群的功能来仿真数以千万计的粒子及更高级别的系统。在这里,我们讨论封装设计,功能,并报告性能和功能限制。然后,我们报告DL_POLY_3在研究Gd2Ti2O7和Gd2Zr2O7(高放射性废物存储的潜在材料)中的辐射级联中的应用,并讨论与级联分析相关的问题。我们几乎看不到直接非晶化,而是开始过渡到萤石结构,这对于Zr来说比Ti化合物更为明显。

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