Deformation behaviour induced by point defects near a Cu(0 0 1) surface

In order to attain a satisfactory understanding of many of the properties of metallic surfaces, it is necessary to take into account the distorting effect of self-interstitials and vacancies. The present work is focused on the study of the behaviour of neighbouring atoms around point defects. The conjugate gradient method with an empiric many-body potential has been used to study the point defect–surface interaction. Point defects have been generated at several depths under a Cu(0 0 1) surface and then the whole system driven to the minimum energy state. The displacement field has been obtained in the vicinity to the defect. An energetic analysis is also carried out calculating formation and migration energies.