Тип публикации: статья из журнала

Год издания: 2002

Ключевые слова: Compounds, intermetallic, Lattice defects, Theory and modeling, defects, thermodynamics

Аннотация: 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 thПоказать полностьюe ab initio approach to defect formation.

Журнал: Scripta Materialia

Выпуск журнала: Т. 46, № 1

Номера страниц: 37-41

ISSN журнала: 13596462

Издатель: Elsevier Science Publishing Company, Inc.

• Schweiger H.
• Semenova O.
• Wolf W.
• Puschl W.
• Pfeiler W.
• Podloucky R.
• Ipser H. (H. Ipser, Institut fur Anorganische Chemie, University of Vienna, Wahringerstrasze 42, A-1090, Vienna, Austria)

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