People | Locations | Statistics |
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Ferrari, A. |
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Schimpf, Christian |
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Dunser, M. |
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Thomas, Eric |
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Gecse, Zoltan |
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Tsrunchev, Peter |
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Della Ricca, Giuseppe |
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Cios, Grzegorz |
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Hohlmann, Marcus |
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Dudarev, A. |
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Mascagna, V. |
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Santimaria, Marco |
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Poudyal, Nabin |
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Piozzi, Antonella |
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Mørtsell, Eva Anne |
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Jin, S. |
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Noel, Cédric |
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Fino, Paolo |
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Mailley, Pascal |
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Meyer, Ernst |
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Zhang, Qi |
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Pfattner, Raphael | Brussels |
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Kooi, Bart J. |
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Babuji, Adara |
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Pauporte, Thierry |
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Joubert, Jean-Marc
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Topics
Publications (9/9 displayed)
- 2023Influence of chemical composition on coarsening kinetics of coherent L12 precipitates in FCC complex concentrated alloys
- 2022Experimental investigation and thermodynamic re-assessment of the Cr-Mo-Ti system
- 2022EXPERIMENTAL STUDY AND THERMODYNAMIC MODELING OF THE Cr-Fe-Mo-Ti SYSTEM
- 2021CALPHAD assessment of the Cr-Fe-Mo-Ti system for the development of high entropy alloys.
- 2021Metallic fission products phases in nuclear fuels: Thermodynamic modelling of the Mo-Pd-Rh System
- 2021T2 phase site occupancies in the Cr-Si-B system: a combined synchroton-XRD/first-principles studycitations
- 2021Experimental study, first-principles calculation and thermodynamic modelling of the Cr–Fe–Nb–Sn–Zr quinary system for application as cladding materials in nuclear reactors.citations
- 2020Phase transformations during cooling from the βZr phase temperature domain in several hydrogen-enriched zirconium alloys studied by in situ and ex situ neutron diffractioncitations
- 2020Optimization of Criteria for an Efficient Screening of New Thermoelectric Compounds: The TiNiSi Structure-Type as a Case-Studycitations
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article
Optimization of Criteria for an Efficient Screening of New Thermoelectric Compounds: The TiNiSi Structure-Type as a Case-Study
Abstract
International audience ; 7 High-throughput calculations can be applied to a large number of compounds, in order to 8 discover new useful materials. In the present work, ternary intermetallic compounds are 9 investigated, to find new potentially interesting materials for thermoelectric applications. The 10 screening of stable non-metallic compounds required for such applications is performed by 11 calculating their electronic structure, using DFT methods. In the first section, the study of the 12 density of states at the Fermi level, of pure elements, binary and ternary compounds, leads to 13 empirically chose the selection criterion to distinguish metals from non-metals. In the second 14 section, the TiNiSi structure-type is used as a case-study application, through the investigation 15 of 570 possible compositions. The screening leads to the selection of 12 possible 16 semiconductors. The Seebeck coefficient and the lattice thermal conductivity of the selected 17 1 Corresponding author: barreteau@icmpe.cnrs.fr 2 compounds are calculated in order to identify the most promising ones. Among them, TiNiSi, 18 TaNiP or HfCoP are shown to be worth a detailed experimental investigation. 19