A modified Morse potential accounting for non-zero temperature in molecular statics for Nickel crystals

A modified Morse interatomic potential, which allows extension of the classical Molecular Statics (MS) to non-zero temperatures, is introduced. Accordingly, the constants defining the traditional interatomic potential become temperature-dependent. In this paper they are determined based on experimentally known coefficients of thermal expansion for Nickel. The stress–strain data for a 3D Nickel crystal at different temperatures is found numerically and the results are compared against known experimental data and similar results obtained by the Molecular Dynamics (MD) method. This comparison confirms the validity of the concept of temperature-dependent interatomic potential in MS simulations.