Analytic nearest-neighbor model for fcc metals

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