Vacancy and antisite defect formation energies in L12-ordered Ni3Al were calculated (table 34) by using ab initio approaches. On the basis of a statistical thermodynamic model, the thermodynamic activities of both components were derived as a function of temperature and composition. A comparison with measured activities demonstrated the high reliability of the ab initio approach to defect formation.

Energetics of Point Defect Formation in Ni3Al. Schweiger, H., Semenova, O., Wolf, W., Püschl, W., Pfeiler, W., Podloucky, R., Ipser, H.: Scripta Materialia, 2002, 46[1], 37-41