Thermoelastic Properties of Nickel from Molecular Dynamic Simulations
Year: 2011
Author: Fen Luo, Xiang-Rong Chen, Ling-Cang Cai, Qiang Wu
Journal of Atomic and Molecular Sciences, Vol. 2 (2011), Iss. 1 : pp. 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.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.310810.200910a
Journal of Atomic and Molecular Sciences, Vol. 2 (2011), Iss. 1 : pp. 10–19
Published online: 2011-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 10
Keywords: elastic properties molecular dynamics nickel.
Author Details
Fen Luo Email
Xiang-Rong Chen Email
Ling-Cang Cai Email
Qiang Wu Email
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