Calculation of the parameters of the Lennard-Jones potential for pairs of identical atoms based on the properties of solid substances

Abstract

On the basis of the parameters of the crystal structure and evaporation heat of pure substances, the Lennard-Jones potentials for pairs of identical metal atoms are calculated using the developed algorithm. The algorithm considers the preliminary correction of the parameter values in accordance with the required cutoff radius of the potential. The initial data and calculation results for α-Fe, Cr, V, Mo, α-W, Al, Ni, and Cu are given. Using the obtained values of the potential, values of the energy of formation of a vacancy for the simulated equilibrium crystal structures of pure substances are calculated that comply with the published data.