Thermoelastic properties of nickel from molecular dynamic simulations
首发时间:2010-05-05
Abstract: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.
keywords: Nickel Elastic properties Molecular dynamics
点击查看论文中文信息
Thermoelastic properties of nickel from molecular dynamic simulations
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.
基金:
论文图表:
引用
No.4259326091273043****
同行评议
共计0人参与
勘误表
Thermoelastic properties of nickel from molecular dynamic simulations
评论
全部评论0/1000