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Ab initio study of ...
Ab initio study of effects of substitutional additives on the phase stability of gamma-alumina
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- Jiang, Kaiyun (författare)
- RWTH Aachen University, Germany
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- Music, Denis (författare)
- RWTH Aachen University, Germany
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- Sarakinos, Kostas (författare)
- Materials Chemistry, RWTH Aachen University, Germany
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- Schneider, Jochen M. (författare)
- RWTH Aachen University, Germany
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(creator_code:org_t)
- 2010-11-26
- 2010
- Engelska.
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Ingår i: Journal of Physics. - : Institute of Physics. - 0953-8984 .- 1361-648X. ; 22:50, s. 505502-
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
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- Using ab initio calculations, we have evaluated two structural descriptions of gamma-Al(2)O(3), spinel and tetragonal hausmannite, and explored the relative stability of gamma-Al(2)O(3) with respect to alpha-Al(2)O(3) with 2.5 at.% of Si, Cr, Ti, Sc, and Y additives to identify alloying element induced electronic structure changes that impede the gamma to alpha transition. The total energy calculations indicate that Si stabilizes gamma-Al(2)O(3), while Cr stabilizes alpha-Al(2)O(3). As Si is added, a bond length increase in alpha-Al(2)O(3) is observed, while strong and short Si-O bonds are formed in gamma-Al(2)O(3), consequently stabilizing this phase. On the other hand, Cr additions induce a smaller bond length increase in alpha-Al(2)O(3) than in gamma-Al(2)O(3), therefore stabilizing the a-phase. The bulk moduli of gamma-Al(2)O(3) with these additives show no significant changes. The phase stability and elastic property data discussed here underline the application potential of Si alloyed gamma-Al(2)O(3) for applications at elevated temperatures. Furthermore it is evident that the tetragonal hausmannite structure is a suitable description for gamma-Al(2)O(3).
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