Energetics of point defect formation in Ni3Al

Vacancy and anti-site defect formation energies in L1(2)-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 dem...

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Bibliographic Details
Published in:	Scripta materialia 2002-01, Vol.46 (1), p.37-41
Main Authors:	SCHWEIGER, Hannes, SEMENOVA, Olga, WOLF, Walter, PÜSCHL, Wolfgang, PFEILER, Wolfgang, PODLOUCKY, Raimund, IPSER, Herbert
Format:	Article
Language:	eng
Subjects:	Applied sciences Condensed matter: structure, mechanical and thermal properties Defects and impurities in crystals microstructure Exact sciences and technology Metals. Metallurgy Physics Structure of solids and liquids crystallography Theories and models of crystal defects
Online Access:	Get full text
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Summary:	Vacancy and anti-site defect formation energies in L1(2)-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. (Author)
ISSN:	1359-6462 1872-8456