Energetics of the formation and migration of defects in Pb(110).

Abstract

As part of our investigations on the disordering of metal surfaces, we report the results of our calculations of the energetics of formation and migration of defects in Pb(110) using molecular-dynamics and molecular-statics simulations. We used the embedded-atom method to describe the interatomic interactions. Defect formation and migration energies have been calculated at the surface as well as in the near-surface region. Vacancy, divacancy, and interstitial formation and migration energies converge to bulk values already at a few layers below the surface. Our results are compared with recent simulations of Cu and Ni and with experimental data. We also calculated the surface Debye temperature and surface energy. We find that the surface Debye temperature, surface single-vacancy formation energy, and surface divacancy formation energy are all lower than their bulk values. Our result for the surface energy is lower than the experimental values.