REARRANGEMENTS IN MODEL FACE-CENTERED-CUBIC SOLIDS

Minima, transition states, and rearrangement pathways have been calculated by eigenvector following for model face-centered-cubic solids. Results are reported for systems bound by three empirical potentials representing Au, Ag, and C60. Various vacancy and interstitial diffusion processes are investigated, and diffusion constants, formation energies, and migration energies are compared between the different systems. In addition to these generally localized mechanisms, several highly cooperative rearrangements were found, and the possible significance of these results, and of the effects of lattice relaxation, is discussed. © 1994 The American Physical Society.