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Phase stability of ...
Phase stability of the nanonlaminates V2Ga2C and (Mo1-xVx)2Ga2C from first-principles calculations
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- Thore, Andreas (författare)
- Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten
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- Dahlqvist, Martin (författare)
- Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten
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- Alling, Björn (författare)
- Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten
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visa fler...
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- Rosén, Johanna (författare)
- Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten
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visa färre...
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(creator_code:org_t)
- 2016
- Engelska.
- Relaterad länk:
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https://urn.kb.se/re...
Abstract
Ämnesord
Stäng
- We here use first-principles calculations to investigate the phase stability of the hypothetical laminated materials V2Ga2C and the related alloy (Mo1-xVx)2Ga2C, the latter for a potential parent material for synthesis of (Mo1-xVx)2C, a new two-dimensional material in the family of so called MXenes. We predict that V2Ga2C is thermodynamically stable with respect to all identified competing phases in the ternary VGa-C phase diagram. We further predict the stability for ordered and disordered configurations of Mo and V in (Mo1-xVx)2Ga2C and predict that ordered (Mo1-xVx)2Ga2C for ? ≤ 0.25 is stable, with an orderdisorder transition temperature of ~1000 K. Furthermore, (Mo1-xVx)2Ga2C for ? = 0.5 and ? ≥ 0.75 is suggested to potentially be stable, but only for disordered Mo-V configurations, and only at elevated temperatures. We have also investigated the electronic and elastic properties of V2Ga2C; the calculated bulk, shear, and Young’s modulus are 141, 95, and 232 GPa, respectively.
Ämnesord
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
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