Thermoelastic properties of nickel from molecular dynamic simulations

论文发布时间：[2010-05-05] 范文大全编辑：Voive.net

所有作者：罗雰陈向荣蔡灵仓吴强

作者单位：四川大学物理科学与技术学院

论文摘要：The structures and elastic constants of fcc structure nickel at high temperature have been calculated by using molecular dynamic simulations with the direct method and the quantum Sutton-Chen (Q-SC) potential。 The obtained lattice constants， linear thermal expansion coefficients， thermoelastic constants are in excellent agreement with the available experimental data。 The calculated results for the radial distribution function showed that the short-range atomic order of low-T is similar to the high-T solid。 The thermoelastic constants， bulk modulus 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。

关键词： Nickel Elastic properties Molecular dynamics

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