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First-principles study of the effect of nitrogen vacancies on the decomposition pattern in cubic Ti1-xAlxN1-y
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics .
Institute of Physics of Complex Matter.
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics.ORCID iD: 0000-0002-2837-3656
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics .
2008 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 92, 071903-1-071903-3 p.Article in journal (Refereed) Published
Abstract [en]

  The effect of nitrogen substoichiometry on the isostructural phase stabilities of the cubic Ti1−xAlxN1−y system has been investigated using first-principles calculations. The preferred isostructural decomposition pattern in these metastable solid solutions was predicted from the total energy calculations on a dense concentration grid. Close to the stoichiometric Ti1−xAlxN1 limit, N vacancies increase the tendency for phase separation as N sticks to Al while the vacancies prefers Ti neighbors. For nitrogen depleated conditions, N sticks to Ti forming TiN (0<<1) while Al tends to form nitrogen-free fcc-Al or Al–Ti alloys.

Place, publisher, year, edition, pages
2008. Vol. 92, 071903-1-071903-3 p.
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:liu:diva-42107DOI: 10.1063/1.2838747Local ID: 60577OAI: oai:DiVA.org:liu-42107DiVA: diva2:262962
Note
Original Publication: Björn Alling, A. Karimi, Lars Hultman and Igor Abrikosov, First-principles study of the effect of nitrogen vacancies on the decomposition pattern in cubic Ti1-xAlxN1-y, 2008, Applied Physics Letters, (92), 071903-1-071903-3. http://dx.doi.org/10.1063/1.2838747 Copyright: American Institute of Physics http://www.aip.org/ Available from: 2009-10-10 Created: 2009-10-10 Last updated: 2017-12-13

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Alling, BjörnHultman, LarsAbrikosov, Igor

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