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Phase stability of ...
Phase stability of Ti2AlC upon oxygen incorporation: A first-principles investigation
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- Dahlqvist, Martin (författare)
- Linköpings universitet,Tunnfilmsfysik,Tekniska högskolan
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- Alling, Björn (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska högskolan
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- Abrikosov, Igor A. (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska högskolan
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- Rosén, Johanna (författare)
- Linköpings universitet,Tunnfilmsfysik,Tekniska högskolan
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(creator_code:org_t)
- 2010
- 2010
- Engelska.
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 81:2, s. 024111-1-024111-8
- Relaterad länk:
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https://liu.diva-por... (primary) (Raw object)
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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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- The phase stability of Ti2AlC upon oxygen incorporation has been studied by means of first-principles calculations. Recent experimental observations of this so-called MAX phase (M = early transition metal, A = A-group element, and X = C or N) show that the characteristic nanolaminated structure is retained upon oxygen incorporation, with strong indications of O substituting for C. Therefore, a solid solution of C and O on the carbon sublattice has been simulated by the so-called special quasirandom structure method. Through a developed systematic approach, the enthalpy of formation of Ti2Al(C1−x,Ox) has been compared to all experimentally known competing phases, and has been found favorable for all C to O ratios at the composition of the MAX phase. A negative isostructural formation enthalpy has also been predicted for Ti2Al(C1−x,Ox). Altogether, the results indicate that a large amount of oxygen, at least up to x=0.75, might be present in the Ti2AlC MAX-phase structure without decomposition of the material into its competing phases. Furthermore, an effect of an increased oxygen content is a corresponding increase in the bulk modulus and a change in electronic properties. These results are of importance for further understanding and identification of possible composition range of the MAX-phase oxycarbide, and hence for the prospect of tuning the material properties by a varying incorporation of oxygen.
Ämnesord
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Nyckelord
- Physics
- Fysik
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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