1988--Johnson-R-A--Cu

Abstract: The implications of the mathematical format of the embedded-atom method of computer modeling of metals have been studied with use of a simple nearest-neighbor analytic model for the fcc lattice. The physical inputs into the model are the atomic volume, the cohesive energy, the bulk modulus, the average shear modulus, the vacancy-formation energy, and the slope at the nearest-neighbor distance of the spherically averaged free-atom electron density calculated with Hartree-Fock theory. The model employs an exponential repulsion between nearest-neighboring atoms, an exponentially decreasing function for the free-atom electron density, and a universal equation relating the crystal energy and the lattice constant. The anisotropy ratio of the cubic shear moduli is constrained to be 2 with this model. The dependence of the energies for unrelaxed configurations for vacancy formation, divacancy binding, and low-index plane surfaces on the model parameters has been analyzed. The average shear modulus plays a dominant role in determining these energies relative to the bulk modulus or the cohesive energy because the slope of the embedding function at the equilibrium electron density is linear in the average shear modulus. Embedding functions are not uniquely determined in specific models, and it is shown that the embedding functions used in several models are essentially equivalent.