Calculation of the formation energies of isolated vacancy and adatom-vacancy pair at low-index surfaces of fcc metals with MAEAM

摘要

The formation energies of isolated vacancy and adatom-vacancy pair (where the two are separated by a large distance) at low-index surfaces of fcc metals calculated by using the modifies analytical embedded atom method (MAEAM). The results predict the prevailing formation of vacancies on the surfaces (1 1 1), (10 0) (but Pd), Cu and Ni on the (1 1 0) surfaces at low temperature, and the defect formation energies consistently create in the sequence (1 1 0) →(1 00) → (1 1 1). With good accuracy, the calculated energy values coincide with those obtained by the embedded atom methods (EAM) and from experiments. The correctness of the method by which calculated the formation energies of point defects on the surface was proved.