Phase-diagram-related problems in thermoelectric materials: Skutterudites as an example
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X. Shi
Abstract
CoSb3 is a very promising thermoelectric semiconductor with narrow gap and good electrical transport properties. It is also a special compound with an intrinsically caged crystal structure. By taking void filling in the intrinsic cages and impurity substitution for Co in the skutterudites as examples, a few phase-diagram-related problems in thermoelectric materials are discussed. The first topic shows that the filling fraction limit for an impurity in the crystal voids could be taken as a phase-diagram-related issue to be solved by first-principles energetic calculations. But the partial void filling also reveals that the structural integrity of a compound with special structure is very sensitive to electron filling and its influence on chemical bonding, which needs further study. This is assumed to be a general problem linking with the group of compounds with special 2-D layered or 3-D caged structures, a focus of current thermoelectric research. The second topic relates to the solid solution problem when mixing CoSb3 with IrSb3 (or RhSb3) to realize new materials with random distribution of Ir or Rh at Co sites. By going through most of the currently state-of-the-art thermoelectric compounds including CoSb3/IrSb3, PbTe/(Ag,Sb)Te2, MgSi2/MgSn2/MgGe2, and ZrNiSn/HfNiSn, it is found that their mixing enthalpies are usually slightly positive, implying the possibility of mixing 2- or 3-similar compounds to realize nanocomposites with low internal strain for promising performance. Related experimental and theoretical issues on nanocomposite thermoelectrics are briefly discussed.
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Articles in the same Issue
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- 1st Sino-German Symposium on Computational Thermodynamics and Kinetics and their Applications to Solidification
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- Modeling rapid liquid/solid and solid/liquid phase transformations in Al alloys
- Multiphase/multicomponent modeling of solidification processes: coupling solidification kinetics with thermodynamics
- Molecular dynamics study of the hcp–bcc phase transformation in nanocrystalline zirconium
- Thermodynamic description of multi-component multi-phase alloys and its application to the solidification process
- Applied
- Phase-diagram-related problems in thermoelectric materials: Skutterudites as an example
- Phase equilibria of the Al–Ni–Zn system at 340°C
- Thermodynamic description of the Ce-Mg-Y and Mg-Nd-Y systems
- Experimental and theoretical study of the phase relations in the zinc-rich corner of the Zn–Fe–Cr system at 450°C
- Formation of primary TiN precipitates during solidification of microalloyed steels – Scheil versus DICTRA simulations
- ThermoCalc-based numerical computations for temperature, fraction of solid phase and composition couplings in alloy solidification
- Effect of yttrium addition on the glass forming ability of Co-based alloys
- Phase equilibria in the Y–Ti–Si system at 773 K
- DGM News
- Personal
Articles in the same Issue
- Contents
- Contents
- Editorial
- 1st Sino-German Symposium on Computational Thermodynamics and Kinetics and their Applications to Solidification
- Basic
- First-principles calculations of the thermodynamic and elastic properties of the L12-based Al3RE (RE = Sc, Y, La–Lu)
- From binary assessments to thermodynamic databases
- Construction of the Al–Ni–Si phase diagram over the whole composition and temperature ranges: thermodynamic modeling supported by key experiments and first-principles calculations
- Modeling rapid liquid/solid and solid/liquid phase transformations in Al alloys
- Multiphase/multicomponent modeling of solidification processes: coupling solidification kinetics with thermodynamics
- Molecular dynamics study of the hcp–bcc phase transformation in nanocrystalline zirconium
- Thermodynamic description of multi-component multi-phase alloys and its application to the solidification process
- Applied
- Phase-diagram-related problems in thermoelectric materials: Skutterudites as an example
- Phase equilibria of the Al–Ni–Zn system at 340°C
- Thermodynamic description of the Ce-Mg-Y and Mg-Nd-Y systems
- Experimental and theoretical study of the phase relations in the zinc-rich corner of the Zn–Fe–Cr system at 450°C
- Formation of primary TiN precipitates during solidification of microalloyed steels – Scheil versus DICTRA simulations
- ThermoCalc-based numerical computations for temperature, fraction of solid phase and composition couplings in alloy solidification
- Effect of yttrium addition on the glass forming ability of Co-based alloys
- Phase equilibria in the Y–Ti–Si system at 773 K
- DGM News
- Personal
