Computer simulation of formation energy and migration energy of vacancies under high strain in Cu

Abstract

Recently it has been reported that many vacancy clusters are generated at sawtooth-like fractured tips of thin foils. The elastic strain of the torn portion is more than 10% before the fracture, which is expected to cause the generation of many vacancy clusters. In this paper, the formation and migration behaviors of vacancies in Cu under high elastic strain from 10% compression to 20% elongation were studied by computer simulation using the effective medium theory (EMT) potential. The model lattice was elastically deformed along the (110) and (100) directions. Poisson's ratio was determined to minimize the total energy. After full relaxation of the lattice by the static method (Newton-Raphson method) under fixed boundary conditions, a vacancy was introduced and the change of the total energy (formation energy) was calculated. The migration energy of vacancies was obtained as the total energy difference between the model lattice with an atom at the lattice point and the atom at the saddle point. High strain dependence of these energies is obtained. For example, the formation and the migration energies of vacancies are 1.21 eV and 0.79 eV in the absence of deformation, respectively. The formation energy in the (100) deformation is 1.09 eV and 1.13 eV by 10% compression and 10% elongation, respectively. The migration energies and the migration distances vary with the migration direction. For example, the migration energy for the shortest migration distance in the (100) deformation is reduced to 0.45 eV and 0.26 eV by 10% compression and 10% elongation, respectively. While that for the longest migration distance increases to 1.29 eV by 10% compression. These results are explained by the configuration of neighboring atoms nearest to the vacancy.