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Phase stability of ...
Phase stability of ScN-based solid solutions for thermoelectric applications from first-principles calculations
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- Kerdsongpanya, Sit (författare)
- Linköpings universitet,Tunnfilmsfysik,Tekniska högskolan
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- Alling, Björn (författare)
- Linköpings universitet,Tunnfilmsfysik,Tekniska högskolan
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- Eklund, Per (författare)
- Linköpings universitet,Tunnfilmsfysik,Tekniska högskolan
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(creator_code:org_t)
- American Institute of Physics (AIP), 2013
- 2013
- Engelska.
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Ingår i: Journal of Applied Physics. - : American Institute of Physics (AIP). - 0021-8979 .- 1089-7550. ; 114:7
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Abstract
Ämnesord
Stäng
- We have used first-principles calculations to investigate the trends in mixing thermodynamics of ScN-based solid solutions in the cubic B1 structure. 13 different Sc1−xMxN (M = Y, La, Ti, Zr, Hf, V, Nb, Ta, Gd, Lu, Al, Ga, In) and three different ScN1−xAx (A = P, As, Sb) solid solutions are investigated and their trends for forming disordered or ordered solid solutions or to phase separate are revealed. The results are used to discuss suitable candidate materials for different strategies to reduce the high thermal conductivity in ScN-based systems, a material having otherwise promising thermoelectric properties for medium and high temperature applications. Our results indicate that at a temperature of T = 800 °C, Sc1−xYxN; Sc1−xLaxN; Sc1−xGdxN, Sc1−xGaxN, and Sc1−xInxN; and ScN1−xPx, ScN1−xAsx, and ScN1−xSbx solid solutions have phase separation tendency, and thus, can be used for forming nano-inclusion or superlattices, as they are not intermixing at high temperature. On the other hand, Sc1−xTixN, Sc1−xZrxN, Sc1−xHfxN, and Sc1−xLuxN favor disordered solid solutions at T = 800 °C. Thus, the Sc1−xLuxN system is suggested for a solid solution strategy for phonon scattering as Lu has the same valence as Sc and much larger atomic mass.
Nyckelord
- ab initio calculations
- aluminium compounds
- gadolinium compounds
- gallium compounds
- hafnium compounds
- indium compounds
- lanthanum compounds
- lutetium alloys
- mixing
- niobium compounds
- nitrogen compounds
- phase separation
- scandium compounds
- solid solutions
- superlattices
- tantalum compounds
- thermal conductivity
- thermoelectricity
- titanium compounds
- vanadium compounds
- yttrium compounds
- zirconium compounds
- TECHNOLOGY
- TEKNIKVETENSKAP
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- art (ämneskategori)
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