Thermoelastic properties of nickel from molecular dynamic simulations
Thermoelastic properties of nickel from molecular dynamic simulations
复制标题
分子动力学模拟镍的热弹性特性
DOI：
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发表时间：
2010
期刊：
影响因子：
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通讯作者：
Qiang Wu
中科院分区：
文献类型：
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作者：
F. Luo;Xiang;L. Cai;Qiang Wu
采用分子动力学(MD)直接方法和量子Sutton-Chen(Q-SC)势，首次计算了面心立方(FCC)结构镍的高温结构和弹性常数。所得热弹常数与实验数据吻合较好。径向分布函数的计算结果表明，在不同的温度下，低T固体的短程原子有序度与高T固体的原子短程序相似。给出了材料的热弹性常数、体积弹性系数和剪切弹性系数随温度的变化规律。对计算参数进行了分析，揭示了镍在1300K以下的机械稳定性。
The structures and elastic constants of face-centered-cubic (fcc) structured nickel at high temperature have been calculated for the first time using molecular dynamics (MD) with the direct method and the quantum Sutton-Chen (Q-SC) potential. The obtained thermoelastic constants are in excellent agreement with the experiment data. Calculated results for the radial distribution function show that the short-range atomic order of low-T is similar to the high-T solid with the applied temperatures. The thermoelastic constants, the bulk and shear modulus as a function of the applied temperature are presented. An analysis for the calculated parameters has been made to reveal mechanical stability of nickel up to 1300 K.