Calculation of Shock Waves and Temperatures of FCC Single Crystals (Nickel) using Large-Scale Molecular Dynamics

机译：利用大规模分子动力学计算FCC单晶（镍）的冲击波和温度

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Multimillion-atom (two to four million atoms) molecular dynamics simulations using double-SPMD (SPSPMD: scalable parallel soft potentials molecular dynamics) code have been applied to calculate fcc single crystal, nickel, shock wave and temperature profiles on a CrayT3E. Three well known model potentials, analytical embedded-atom method (EAM) potential, Morse potential, and Voter's data table EAM potential were used for fcc single crystal nickel. Orientation dependent effects on shock propagation profiles, shock tip movements, and temperature profiles were observed. Orientation dependent effects on shock wave propagation showed anisotropy of the fcc single crystals along the different shock propagation directions. Shock tip movement profiles for Morse potential and data EAM potential showed similar patterns in all orientations. Temperature profiles also showed anisotropy, corresponding to pressure profiles, in different orientations.

机译：使用双SPMD（SPSPMD：可扩展的并行软势分子动力学）代码进行的数百万个原子（两到四百万个原子）的分子动力学模拟已用于计算CrayT3E上的fcc单晶，镍，冲击波和温度曲线。 fcc单晶镍使用了三个众所周知的模型电势，分析嵌入原子方法（EAM）电势，莫尔斯电势和Voter数据表EAM电势。观察到了取向对冲击传播分布，冲击尖端运动和温度分布的影响。取向依赖于冲击波传播的效应表明，fcc单晶沿着不同的冲击传播方向具有各向异性。莫尔斯电势和数据EAM电势的冲击尖端运动曲线在所有方向上均显示出相似的模式。温度分布还显示了各向异性，对应于不同方向上的压力分布。

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《2003 Nanotechnology Conference and Trade Show Nanotech 2003 Vol.2 Feb 23-27, 2003 California, USA》|2003年|p.538-541|共4页
会议地点 San Francisco CA(US);San Francisco CA(US);San Francisco CA(US);San Francisco CA(US);San Francisco CA(US);San Francisco CA(US);San Francisco CA(US);San Francisco CA(US)
作者
Oyeon Kum;
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作者单位

Department of Chemistry, Clemson University, Clemson, SC 29634, USA;

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原文格式 PDF
正文语种 eng
中图分类一般工业技术;
关键词
double-SPMD; shock wave and temperature profiles; fcc single crystal; anisotropy;

机译：双SPMD；冲击波和温度曲线； fcc单晶；各向异性;

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Calculation of Shock Waves and Temperatures of FCC Single Crystals (Nickel) using Large-Scale Molecular Dynamics

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