Energetics of point defect formation in Ni3Al

Vacancy and anti-site defect formation energies in LI2-ordered Ni3Al are calculated by ab initio approaches. Based on a statistical-thermodynamic model the thermodynamic activities of both components are derived as a function of temperature and composition. Comparison with measured activities demonstrates the high reliability of the ab initio approach to defect formation. (C) 2002 Acta Materialia Inc. Published by Elsevier Science Ltd. All rights reserved.