Properties of point defects such as antisites and vacancies in Ni3Al were studied by means of ab initio calculations for super-cells. Temperature dependent quantities such as defect formation energies were derived by means of a grand canonical ensemble. Stimulated by experiments of residual resistivities suggesting an outstandingly large activation energy of 4.6eV due to Al vacancies, several models for point like defects were treated in combination with calculated migration barriers for nearest neighbor jumps and also the six-jump model.

Ab initio Simulation of Vacancy Processes in Ni3Al. Schweiger, H., Moroni, E., Wolf, W., Püschl, W., Pfeiler, W., Podloucky, R.: Materials Research Society Symposium – Proceedings, 1999, 552, KK5.15.1