Computer simulation study of self-diffusion in Pd(0 0 1) surface Original Research Article

Both the formation energies and the intra- and inter-layer activation energies of self-diffusion of a single vacancy in the first six planes of Pd(0 0 1) surface have been investigated by means of molecular dynamics (MD) in conjunction with the semi-experiential many-body potential of the modified analytical embedded-atom method (MAEAM). The results show that the effect of the surface on the vacancy is only down to the fifth-layer. It is easer for a single vacancy to form and to migrate in the first layer. Furthermore, the vacancy in the second layer is favorable to migrate to the first layer. This is in agreement with the experimental results that the first layer has the highest concentration of the vacancy.