Temperature dependence of the elastic constants of Ni: reliability of EAM in predicting thermal properties

Abstract

The temperature dependence of the elastic constants of Ni is calculated using molecular dynamics (MD) simulations in conjunction with the embedded atom method (EAM). The Parrinello - Rahman version of molecular dynamics is employed along with the fluctuation formulae in the and EhN ensembles at various temperatures from 0 K to somewhat below the melting point (experimental value 1725 K). The calculated results for the elastic constants, compressibility, linear coefficient of thermal expansion, specific heat and the melting temperature compare reasonably well to experiment.