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

机译：用大规模分子动力学计算FCC单晶（镍）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：可缩放的并联软电位分子动态）代码的多米原子（两到四百万个原子）分子动力学模拟用于计算CRAYT3E上的FCC单晶，镍，冲击波和温度曲线。三种众所周知的模型电位，分析嵌入式原子方法（EAM）电位，摩尔斯势和选民的数据表EAM潜力用于FCC单晶镍。观察到对冲击传播轮廓，休克尖端运动和温度型材的取向依赖性效果。取向依赖性对冲击波传播的影响显示了沿不同冲击传播方向的FCC单晶的各向异性。摩尔斯潜力的冲击尖端运动型材和数据射域潜力在所有方向上都显示出类似的模式。温度曲线还显示出各向异性，对应于不同取向的压力曲线。

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《Nanotechnology conference and trade show》|2003年||共4页
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中图分类工程材料一般性问题;
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double-SPMD; shock wave and temperature profiles; fcc single crystal; anisotropy;

机译：双SPMD;冲击波和温度型材;FCC单晶;各向异性;

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8. Quantum Dynamics of Shock Waves in Molecular Crystals [R] . 1992

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

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