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Effects of additive...
Effects of additives in α- and θ-alumina: an ab initio study
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- Wallin, Erik (författare)
- Linköpings universitet,Plasma och ytbeläggningsfysik,Tekniska högskolan
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- Andersson, Jon M. (författare)
- Linköpings universitet,Plasma och ytbeläggningsfysik,Tekniska högskolan
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- Chirita, Valeriu (författare)
- Linköpings universitet,Tunnfilmsfysik,Tekniska högskolan
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- Helmersson, Ulf (författare)
- Linköpings universitet,Plasma och ytbeläggningsfysik,Tekniska högskolan
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(creator_code:org_t)
- 2004-11-27
- 2004
- Engelska.
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Ingår i: Journal of Physics: Condensed Matter. - : IOP Publishing. - 0953-8984 .- 1361-648X. ; 16:49, s. 8971-8980
- Relaterad länk:
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http://urn.kb.se/res...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- It is of high fundamental and practical importance to be able to control the formation and stability of the different crystalline phases of alumina (Al2O3). In this study, we have used density functional theory methods to investigate the changes induced in the thermodynamically stable α phase and the metastable θ phase as one eighth of the Al atoms are substituted for different additives (Sc, W, Mo, Cr, Cu, Si, and B). The calculations predict that the additives strongly affect the relative stability between the two phases. Most tested additives are shown to shift the relative stability towards, and in some cases completely stabilize, the θ phase, while Cu doping is predicted to increase the relative stability of the α phase. The reasons for these effects are discussed, as are possible implications on the growth and use of doped aluminas in practical applications. In addition, the effects of the additives on bulk moduli and densities of states have been investigated.
Nyckelord
- NATURAL SCIENCES
- NATURVETENSKAP
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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