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Volume 2, Issue 1
Thermoelastic Properties of Nickel from Molecular Dynamic Simulations

Fen Luo, Xiang-Rong Chen, Ling-Cang Cai & Qiang Wu

DOI: 10.4208/jams.310810.200910a

J. At. Mol. Sci., 2 (2011), pp. 10-19.

Published online: 2011-02

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  • Abstract

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.

  • Keywords

elastic properties, molecular dynamics, nickel.

  • AMS Subject Headings

  • Copyright

COPYRIGHT: © Global Science Press

  • Email address

x.r.chen@tom.com (Xiang-Rong Chen)

  • BibTex
  • RIS
  • TXT
@Article{JAMS-2-10, author = {Luo , FenChen , Xiang-RongCai , Ling-Cang and Wu , Qiang}, title = {Thermoelastic Properties of Nickel from Molecular Dynamic Simulations}, journal = {Journal of Atomic and Molecular Sciences}, year = {2011}, volume = {2}, number = {1}, pages = {10--19}, abstract = {

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.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.310810.200910a}, url = {http://global-sci.org/intro/article_detail/jams/8101.html} }
TY - JOUR T1 - Thermoelastic Properties of Nickel from Molecular Dynamic Simulations AU - Luo , Fen AU - Chen , Xiang-Rong AU - Cai , Ling-Cang AU - Wu , Qiang JO - Journal of Atomic and Molecular Sciences VL - 1 SP - 10 EP - 19 PY - 2011 DA - 2011/02 SN - 2 DO - http://doi.org/10.4208/jams.310810.200910a UR - https://global-sci.org/intro/article_detail/jams/8101.html KW - elastic properties, molecular dynamics, nickel. AB -

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.

Luo , FenChen , Xiang-RongCai , Ling-Cang and Wu , Qiang. (2011). Thermoelastic Properties of Nickel from Molecular Dynamic Simulations. Journal of Atomic and Molecular Sciences. 2 (1). 10-19. doi:10.4208/jams.310810.200910a
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