Thermoelastic Properties of Nickel from Molecular Dynamic Simulations

Authors

  • Fen Luo College of Physical Science and Technology, Sichuan University, Chengdu 610064, China
  • Xiang-Rong Chen College of Physical Science and Technology, Sichuan University, Chengdu 610064, China
  • Ling-Cang Cai Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China
  • Qiang Wu Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China

DOI:

https://doi.org/10.4208/jams.310810.200910a

Keywords:

elastic properties, molecular dynamics, nickel.

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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Published

2018-08-15

Issue

Vol. 2 No. 1 (2011)

Section

Articles