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 - <p style="text-align: justify;">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.</p>