The formation energies of isolated vacancy and adatom–vacancy pairs (separated by a large distance) on low-index surfaces of face-centered cubic metals were calculated by using a modified analytical embedded-atom method. The results predicted the prevalent formation of vacancies on the surfaces (111), (100) (but Pd), Cu and Ni on the (110) surfaces at low temperatures, and the defect formation energies were consistently in the sequence: (110) → (100) → (111). To a good accuracy, the calculated energy values coincided with those obtained using embedded atom methods; and with experiment. The correctness of the method, by which the formation energies of point defects at the surface were calculated, was proved.

Calculation of the Formation Energies of Isolated Vacancy and Adatom–Vacancy Pair at Low-Index Surfaces of FCC Metals with MAEAM. J.M.Zhang, Y.N.Wen, K.W.Xu: Applied Surface Science, 2007, 253[8], 3779-84