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First-principles st...
First-principles study of the effect of nitrogen vacancies on the decomposition pattern in cubic Ti1-xAlxN1-y
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- Alling, Björn, 1980- (author)
- Linköpings universitet,Tekniska högskolan,Teoretisk Fysik
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- Karimi, A. (author)
- Institute of Physics of Complex Matter
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- Hultman, Lars, 1960- (author)
- Linköpings universitet,Tekniska högskolan,Tunnfilmsfysik
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- Abrikosov, Igor, 1965- (author)
- Linköpings universitet,Tekniska högskolan,Teoretisk Fysik
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(creator_code:org_t)
- AIP Publishing, 2008
- 2008
- English.
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In: Applied Physics Letters. - : AIP Publishing. - 0003-6951 .- 1077-3118. ; 92, s. 071903-1-071903-3
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Abstract
Subject headings
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- 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.
Keyword
- NATURAL SCIENCES
- NATURVETENSKAP
Publication and Content Type
- ref (subject category)
- art (subject category)
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