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A materials informatics approach to the Pauling’s rules and structure-property relationships in low thermal conductivity materials

Descrizione del progetto

Gettare nuova luce sulla stabilità e sulla conducibilità termica dei materiali

I materiali termoelettrici in grado di effettuare un trasferimento reciproco di calore ed elettricità incrementeranno l’efficienza energetica di numerosi dispositivi elettrici e siti di produzione, riducendo di conseguenza il fabbisogno energetico mondiale. La loro bassa conducibilità termica consente di recuperare il calore residuo. Una maggiore consapevolezza dei rapporti che intercorrono tra la struttura e le proprietà di questi materiali potrebbe risultare fondamentale per ottenerne di dotati delle caratteristiche più idonee per applicazioni termoelettriche. Il progetto JG-GH-UCLouvain, finanziato dall’UE, valuterà i poliedri di coordinazione, ovvero la disposizione spaziale degli atomi leganti direttamente fissati a un atomo centrale, e le loro connessioni, andando alla ricerca di ossidi e altre sostanze chimiche. Alla fine, il progetto fornirà maggiori informazioni su tali poliedri, sulle loro connessioni e sulla relazione esistente tra la stabilità dei cristalli e altre loro proprietà.

Obiettivo

Inorganic crystalline materials promise solutions to some of our major global problems. Thermoelectric materials, for example, are expected to increase the energy efficiency of many electric devices or production sites to lower the global need for energy. To arrive at materials with properties relevant for thermoelectric applications, a better understanding of structure-property relationships could play a key role. Linus Pauling’s famous five rules on the stability of crystal structures will serve as a starting point for such an improved understanding because they describe the relation between structure and stability based on coordination polyhedra and their connections. They will be assessed for oxides and other chemistries. This will be based on the Materials Project database and a recent study of the statistics of coordination environments in oxides from the host institute. Next, a graph representation of crystal structures based on coordination polyhedra and their connections will be established to go beyond Pauling’s rules. The graphs will then be analysed and classified. Beyond stability, there is a recent design principle relating coordination polyhedra to lattice thermal conductivity–an essential property for thermoelectrics. It will be applied to search for oxides as potential candidates for thermoelectric applications. The design principle is based on the instability of small cations in octahedral coordination environments that is connected to low thermal conductivity. The recent development of one of the first databases of phonon computations at the host institute offers a great opportunity to link phonon and especially soft modes to coordination environments. The best candidates from the search will be synthesized and analysed by a cooperation partner of the host institute. In sum, the project is expected to lead to a better understanding of coordination polyhedra, their connections, and their relation to the stability and other properties of crystals.

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Coordinatore

UNIVERSITE CATHOLIQUE DE LOUVAIN
Contribution nette de l'UE
€ 166 320,00
Indirizzo
Place de l universite 1
1348 Louvain la neuve
Belgio

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Regione
Région wallonne Prov. Brabant Wallon Arr. Nivelles
Tipo di attività
Higher or Secondary Education Establishments
Collegamenti
Altri finanziamenti
€ 0,00