Modeling Gold According to the Embedded Atom Model

Abstract

Pair contributions to EAM potentials at temperatures of 1423, 1573, 1773, and 1973 K are calculated according to Schommers’ algorithm using Waseda’s pair correlation functions of liquid gold. The parameters of the embedding potential are found with the data for the temperature dependences of the density, energy, and compressibility of liquid gold. The diffraction data at 1973 K are not sufficiently accurate for further calculations. It is shown that the EAM potential calculated at 1423 K allows the construction of fairly adequate models of gold at temperatures up to 3000 K. The calculated coefficients of self-diffusion are 25–30% lower than those obtained on the basis of the effective medium theory, but the computer calculations of atomic mobility are generally in good agreement.