New promising ternary intermetallic compounds selected by screening calculations - Archive ouverte HAL Accéder directement au contenu
Communication Dans Un Congrès Année : 2021

New promising ternary intermetallic compounds selected by screening calculations

Résumé

The research of environmentally friendly, cheap and performant materials is one of the major challenges for thermoelectricity development. To make the investigation of new candidates easier, the support of experimental work by calculations is of great importance. In this study, we combine screening calculations by DFT of a large set of compositions to highlight stable and non-metallic compounds, with the experimental study of the most promising materials. This presentation focuses on the experimental development and the physical properties of these new candidates for thermoelectricity. Our screening calculations were applied on ternary intermetallic compounds. Among the stable and non-metallic materials identified, we selected the most interesting phases for experimental study, such as SrCuSb, SrZn2P2 or HfCoP, which were never or few reported in the literature. They were elaborated by new and straightforward synthesis routes based on mechanical alloying or conventional melting methods. The stability and thermoelectric properties of the phases are discussed and compared with the calculations to validate the method. Some of the new compounds show promising properties which could be further improved by doping. In addition to the presentation of new materials, we propose a promising method to discover and develop novel thermoelectric compounds which can be expanded to other classes of materials.

Domaines

Matériaux
Fichier non déposé

Dates et versions

hal-03301361 , version 1 (27-07-2021)

Identifiants

  • HAL Id : hal-03301361 , version 1

Citer

Adrien Moll, Jean-Claude Crivello, Jean-Marc Joubert, E Alleno, Céline Barreteau. New promising ternary intermetallic compounds selected by screening calculations. 2021 Virtual Conference on Thermoelectrics (VCT 2021), Jul 2021, Thiais, France. ⟨hal-03301361⟩
67 Consultations
0 Téléchargements

Partager

Gmail Facebook X LinkedIn More