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Thermoelastic properties of nickel from molecular dynamic simulations
Lup Fen 1,Chen Xiangrong 1,Cai Lingcang 2,Wu Qiang 2
1.School of Physical Science and Technology, Sichuan University, Chengdu 610064, China
2.Chinese Academy of Engineering Physics
*Correspondence author
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Funding: none
Opened online: 5 May 2010
Accepted by: none
Citation: Lup Fen,Chen Xiangrong,Cai Lingcang.Thermoelastic properties of nickel from molecular dynamic simulations[OL]. [ 5 May 2010] http://en.paper.edu.cn/en_releasepaper/content/42593
 
 
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
 
 
 

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