ENERGETICS OF THE FORMATION AND MIGRATION OF DEFECTS IN PB(110)

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 mole cular-statics simulations. We used the embedded-atom method to describ e the interatomic interactions. Defect formation and migration energie s have been calculated at the surface as well as in the near-surface r egion. Vacancy, divacancy, and interstitial formation and migration en ergies converge to bulk values already at a few layers below the surfa ce. Our results are compared with recent simulations of Cu and Ni and with experimental data. We also calculated the surface Debye temperatu re and surface energy. We find that the surface Debye temperature, sur face single-vacancy formation energy, and surface divacancy formation energy are all lower than their bulk values. Our result for the surfac e energy is lower than the experimental values.