Vacancy and antisite defect formation energies in L12-ordered Ni3Al were calculated 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. H.Schweiger, O.Semenova, W.Wolf, W.Püschl, W.Pfeiler, R.Podloucky, H.Ipser: Scripta Materialia, 2002, 46[1], 37-41