APPLICATION OF LATTICE INVERSION METHOD TO EMBEDDED-ATOM METHOD

A model for the embedded-atom method with the use of the lattice inversion method is presented. The lattice sums of electron density and pair potential are assumed to be exponential functions of the lattice parameter. The individual functions of potential and density are inverted from the corresponding lattice sums by using the lattice inversion method. The model parameters are explicitly written by five physical inputs, i.e. the equilibrium lattice constant, the bulk modulus, the Voigt average shear modulus, the sublimation energy, and the unrelaxed vacancy-formation energy. As applications, the (100) uniaxial stress-strain curves in the absence of lateral contraction and shear-mode failure for Cu, Ag, Au, Ni, Pd, and Pt are calculated. The predictions of tensile strengths and failure strains by the present method are found smaller than those by the pair-potential model. The results are in agreement with first-principles calculation of Esposito et al. for Cu and with empirical calculations of Milstein for Ni.