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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.zeige mehrzeige weniger

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Autor*innen:Joana BustamanteORCiD, Aakash Ashok NaikORCiD, Katharina UeltzenORCiD, Christina ErturalORCiD, Janine GeorgeORCiD
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
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