Embedded-atom method: derivation and application to impurities, surfaces, and other defects in metals

The embedded-atom method, based on density-functional theory, was developed as a new means of calculating ground-state properties of realistic metal systems. An expression for the total energy of a metal was derived using the embedding energy from which several ground-state properties, such as the lattice constant, elastic constants, sublimation energy and vacancy-formation energy were obtained. The embedding energy and accompanying pair potentials were obtained semiempirically for Ni and Pd, and these were used to treat several problems: surface energy and relaxation of the (100), (110) and (111) faces; properties of hydrogen in bulk metal (H migration, binding of H to vacancies, lattice expansion in the hydride phase); binding site and adsorption energy of H on (100), (110) and (111) surfaces; and fracture of Ni and the effects of H on the fracture. 68 ref.--AA