Energetics of point defect formation in Ni3Al

Hannes Schweiger, Olga Semenova, Walter Wolf, Wolfgang Püschl, Wolfgang Pfeiler, Raimund Podloucky, Herbert Ipser

Publications: Contribution to journalArticlePeer Reviewed

Abstract

Vacancy and anti-site defect formation energies in L12-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. Œ 2002 Acta Materialia Inc. Published by Elsevier Science Ltd. All rights reserved.
Original languageEnglish
Pages (from-to)37-41
Number of pages5
JournalScripta Materialia
Volume46
Issue number1
DOIs
Publication statusPublished - 2002

Austrian Fields of Science 2012

  • 1030 Physics, Astronomy

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