Pseudopotential calculation of the energy of vacancy formation in binary alloys as a function of the degree of far order

Pseudopotential theory is used to study the dependence of energy of vacancy formation E_IV ^f in binary replacement alloys as a function of the degree of far order is shown that E _IV ^f =E_o+E·]², where E_o is the energy of vacancy formation in a disordered alloy, E then contains the ordering energy. It is shown with examples of the alloys CuZn, AuZn, and AgCd that the energy of vacancy formation can decrease with increase in the degree of far order. It is found that in calculating the vacancy formation energy it is necessary to consider lattice relaxation energy, since such consideration can lead to a change in the sign of E.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 6, pp. 62–67, June, 1984.