Thermodynamic and Thermoelectric Properties of the Canfieldite, (Ag8SnS6 ), in the Quasi-Harmonic Approximation
- Argyrodite-type materials have lately sparked a lot of research interest due to their thermoelectric properties. One promising candidate is canfieldite (Ag8SnS6), which has a Pna21 orthorhombic crystal structure at room temperature (RT). Recently, Slade group found a new low-temperature (LT) phase transition of canfieldite at 120K. Therefore, we investigate structural, vibrational and thermodynamic properties of Ag8SnS6 at room- and low-temperature employing density-functional theory (DFT) and lattice dynamics computations. Thermal properties calculations were based on the quasi-harmonic approximation (QHA) as implemented in phonopy. We achieve good agreement with experiments. Lattice parameters were overestimated by 2%, and thermal properties such as the constant-pressure heat capacity Cp are very close to experimental measurements. Our simulations also reveal a possible new phase transition at around 312 K. Furthermore, we compared RT and LT Ag8SnS6 Grüneisen parameters with someArgyrodite-type materials have lately sparked a lot of research interest due to their thermoelectric properties. One promising candidate is canfieldite (Ag8SnS6), which has a Pna21 orthorhombic crystal structure at room temperature (RT). Recently, Slade group found a new low-temperature (LT) phase transition of canfieldite at 120K. Therefore, we investigate structural, vibrational and thermodynamic properties of Ag8SnS6 at room- and low-temperature employing density-functional theory (DFT) and lattice dynamics computations. Thermal properties calculations were based on the quasi-harmonic approximation (QHA) as implemented in phonopy. We achieve good agreement with experiments. Lattice parameters were overestimated by 2%, and thermal properties such as the constant-pressure heat capacity Cp are very close to experimental measurements. Our simulations also reveal a possible new phase transition at around 312 K. Furthermore, we compared RT and LT Ag8SnS6 Grüneisen parameters with some argyrodites analogues, Ag8TS6 (T = Si, Ge, Ti and Sn), finding a relationship between the anharmonicity and low thermal conductivity.…
Autor*innen: | Joana BustamanteORCiD, Aakash Ashok NaikORCiD, Katharina UeltzenORCiD, Christina ErturalORCiD, Janine GeorgeORCiD |
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Dokumenttyp: | Posterpräsentation |
Veröffentlichungsform: | Präsentation |
Sprache: | Englisch |
Jahr der Erstveröffentlichung: | 2023 |
Organisationseinheit der BAM: | 6 Materialchemie |
6 Materialchemie / 6.0 Abteilungsleitung und andere | |
DDC-Klassifikation: | Technik, Medizin, angewandte Wissenschaften / Ingenieurwissenschaften / Ingenieurwissenschaften und zugeordnete Tätigkeiten |
Freie Schlagwörter: | Grüneisen parameter DFT; QHA; Thermoelectric materials |
Themenfelder/Aktivitätsfelder der BAM: | Material |
Material / Materialdesign | |
Veranstaltung: | TDEP Summer School 2023 (TDEP2023: Finite-temperature and anharmonic response properties of solids in theory and practice) |
Veranstaltungsort: | Linköping, Sweden |
Beginndatum der Veranstaltung: | 20.08.2023 |
Enddatum der Veranstaltung: | 25.08.2023 |
Verfügbarkeit des Dokuments: | Datei im Netzwerk der BAM verfügbar ("Closed Access") |
Datum der Freischaltung: | 08.09.2023 |
Referierte Publikation: | Nein |