Molecular dynamics simulation study of structural, elastic and thermodynamic properties of Tin below 286 K
Journal
International Journal of Nanoelectronics and Materials (IJNeaM)
ISSN
1985-5761
Date Issued
2008-01
Author(s)
A. Berroukche
University of Sidi Bel-Abbès
B. Soudini
University of Sidi Bel-Abbès
K. Amara
University Centre of Saida
Abstract
Molecular-dynamics simulation has been used to investigate structural, elastic and
thermodynamic properties of tin in the temperature range from 200K up to 286.36K.
Calculations are carried out using the inter-atomic interactions model like a three-body
potential of Tersoff. In the present work, a special interest has been made to the first form of
tin (α-Sn), the reason why the temperature is below 286.36K. The calculated results of the
lattice constant, the bulk modulus and its derivative, the total energy, and the pair distribution
function are correctly described, in excellent agreement with other theoretical works as well
as the experimental results. Our study enabled us to predict the thermodynamic properties like
the specific heat and lattice thermal expansion.