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Thermoelastic Properties of Nickel from Molecular Dynamic Simulations

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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