Thermophysical properties of stable and metastable liquid copper and nickel by molecular dynamics simulation

Molecular dynamics simulation combined with an embedded atom method (EAM) potential was applied to the calculation of the specific heat and the diffusion coefficient for superheated and undercooled liquid copper and nickel as functions of temperature. The system contains 108,000 atoms. The calculated results show that the enthalpy increases linearly with the rise of temperature. There are no breaks at their melting temperatures of 1356 and 1726 K. It is found that the calculated specific heats of Cu and Ni are 32.75 and 36.11 J/mol/K respectively. The calculated mean square displacements increase linearly with calculated time. The diffusion coefficients are exponentially dependent on temperature. Moreover, the calculated results are in good agreement with the reported experimental results for the specific heat and diffusion coefficient.