Calculating the bulk vacancy formation energy (Eν) for a Schottky defect in a perfect Cu(111), Cu(100) and a Cu(110) single crystal

A study has been made of the bulk vacancy formation energy (E-nu) of Cu by calculating the bulk vacancy formation energy for Cu single crystals with different surface orientations (E-nu((111)) similar to 1.54 eV, E-nu((100)) similar to 1.34 eV and E-nu((110)) similar to 1.07 eV). The calculations were performed with the empirical many-body potentials of Sutton and Chen. The calculations indicate a significant difference in the bulk vacancy formation energy under different surface orientations. The bulk vacancy formation energies were also used to calculate theoretical bulk diffusion coefficients beneath the different surface orientations. These theoretical bulk diffusion coefficients were compared with experimental bulk diffusion coefficients that were calculated from kinetic bulk to surface segregation measurements of Sb that segregates to a Cu(111) and a Cu(110) surface. The calculated bulk diffusion coefficients and the experimental bulk diffusion coefficients showed the same trend regarding the different surface orientations. Copyright (C) 2002 John Wiley Sons, Ltd.