Reduced thermal conductivity in niobium-doped calcium-manganate compounds for thermoelectric applications

Graff, Ayelet; Amouyal, Yaron

doi:10.1063/1.4901269

Cited by 21 publications

(33 citation statements)

References 38 publications

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“…This well corresponds with other reported computational and experimental data [10,11,19,37,39,41,42,50]. Hence, our all-encompassing approach involving experimental and calculated XRD investigation along with ab-initio total energy calculations could serve as a powerful tool of crystal structure refinement.…”

Section: The Camno 3 Compound (M=∞)supporting

confidence: 73%

“…We compare these patterns with those collected experimentally at room temperature [10,11,39]. The calculated and experimental patterns of the different forms of CaMnO 3 (m=∞) are plotted in Fig.1.…”

Section: The Camno 3 Compound (M=∞)mentioning

confidence: 95%

“…It has been shown experimentally that the TE properties of these oxides can be dictated by either doping or controlling the amount of CaO, thus determining the density of the CaO/CaMnO 3 interfaces [10,11]. This relationship makes these systems important for both technological and scientific reasons.…”

Section: A N U S C R I P Tmentioning

confidence: 98%

“…Since we consider these calcium manganate compounds for TE applications [10,11], it is essential to acquire structural, vibrational, and electronic properties of these compounds. In this report we focus on structural and vibrational properties, and we [9,19,22,[47][48][49]58] as detailed further below.…”

Section: ∞)mentioning

confidence: 99%

See 3 more Smart Citations

Structural stability of calcium-manganate based CaO(CaMnO3)m (m = 1, 2, 3, ∞) compounds for thermoelectric applications

Baranovskiy

Amouyal

2016

Journal of Alloys and Compounds

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Section: The Camno 3 Compound (M=∞)supporting

confidence: 73%

Section: The Camno 3 Compound (M=∞)mentioning

confidence: 95%

Section: A N U S C R I P Tmentioning

confidence: 98%

Section: ∞)mentioning

confidence: 99%

See 2 more Smart Citations

Structural stability of calcium-manganate based CaO(CaMnO3)m (m = 1, 2, 3, ∞) compounds for thermoelectric applications

Baranovskiy

Amouyal

2016

Journal of Alloys and Compounds

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“…To this end, one possibility is to employ Callaway model for latice thermal conductivity [86,87], which has become conventional, particularly in the ield of TE materials [36][37][38][88][89][90][91][92][93]. In present case, however, there is no need to employ Callaway model for several reasons.…”

Section: Efects Of La-doping On Thermal Conductivitymentioning

confidence: 99%

Silver-Antimony-Telluride: From First-Principles Calculations to Thermoelectric Applications

Amouyal¹

2016

Thermoelectrics for Power Generation - A Look at Trends in the Technology

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Silver-antimony-telluride (AgSbTe 2 ) based compounds have emerged as a promising class of materials for thermoelectric (TE) power generation at the mid-temperature range. This Chapter demonstrates utilization of irst-principles calculations for predicting TE properties of AgSbTe 2 -based compounds and experimental validations. Predictive calculations of the efects of La-doping on vibrational and electronic properties of AgSbTe 2 compounds are performed applying the density functional theory (DFT), and temperature-dependent TE transport coeicients are evaluated applying the Bolzmann transport theory (BTE). Experimentally, model ternary (AgSbTe 2 ) and quaternary (3 at. % La-AgSbTe 2 ) compounds were synthesized, for which TE transport coeicients were measured, indicating that thermal conductivity decreases due to La-alloying. The later also reduces electrical conductivity and increases Seebeck coeicients. All trends correspond with those predicted from irst-principles. Thermal stability issues are essential for TE device operation at service conditions, e.g. changes of matrix composition and second-phase precipitation, and are also addressed in this study on both computational and experimental aspects. It is shown that La-alloying afects TE igure-of-merit positively, e.g., improving from 0.35 up to 0.50 at 260 °C. We highlight the universal aspects of this approach that can be applied for other TE compounds. This enables us screening their performance prior to synthesis in laboratory.Keywords: silver-antimony-telluride, irst-principles calculations, thermoelectric transport properties, Bolzmann transport theory, latice dynamics, thermal stability IntroductionIt is of utmost technological importance to develop predictive tools that will provide us with information about design of materials' functional properties. In this context, density functional theory (DFT) irst-principle calculations ofer us such possibilities [1][2][3][4] Despite of relatively high ZT values of AgSbTe 2 phase, it is still challenging to increase them to the range of 2-3. Reaching at this limit will enable us employing this material for energy conversion at power levels >500 W [34]. Reduction in latice thermal conductivity is a conventional way to enhance TE performance and is achieved by either doping with solute elements [35] or formation of second phases to stimulate phonon scatering [36][37][38]. These latice defects afect, of course, electronic properties, mainly electrical conductivity and Seebeck coeicient. Atempts to improve TE properties of AgSbTe 2 -based alloys by doping with diferent elements [19,25,[39][40][41][42][43][44][45][46][47] Notwithstanding the aforementioned successful experimental and computational atempts, a set of experimental routines, that is initiated and directed by predictions from irst principles for complete TE performance or any other computational procedure, is missing. Thermoelectrics for Power Generation -A Look at Trends in the Technology 148A signiicant step in this direction is introduced by o...

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Physical Metallurgy Inspired Nano‐Features for Enhancement of Thermoelectric Conversion Efficiency

Amouyal

Gelbstein

Fuks

2018

Advcd Theory and Sims

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Thermoelectric (TE) materials are useful for the conversion of heat flux into electrical power and for heat removal and are, therefore, technologically important. Development of TE materials involves controlling their thermal and electrical transport, and both are sensitive to the finest features of the material microstructure. Major turning points recorded in TE material research are enabled due to adopting concepts from physical metallurgy. These classical approaches, originally developed to explain plastic deformation mechanisms in metallic systems, are now being employed to elucidate thermal and electrical transport in highly efficient TE materials, and serve as tools to manipulate their transport properties. The present Progress Report reviews recent studies combining experimental and computational approaches aiming to elucidate the role of 0D, 1D, 2D, and 3D lattice defects, and to harness them to enhance TE performance.

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Reduced thermal conductivity in niobium-doped calcium-manganate compounds for thermoelectric applications

Cited by 21 publications

References 38 publications

Structural stability of calcium-manganate based CaO(CaMnO3)m (m = 1, 2, 3, ∞) compounds for thermoelectric applications

Structural stability of calcium-manganate based CaO(CaMnO3)m (m = 1, 2, 3, ∞) compounds for thermoelectric applications

Silver-Antimony-Telluride: From First-Principles Calculations to Thermoelectric Applications

Physical Metallurgy Inspired Nano‐Features for Enhancement of Thermoelectric Conversion Efficiency

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