Theoretical study of dichalcogenides as building blocks for efficient self-healing materials
Fecha
2021-07-21Autor
Irigoyen Urtasun, Mikel
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In this thesis, the self-healing properties of a great variety of dichalcogenide-based materials including homonuclear S-S and Se-Se, and heteronuclear S-Se bonds, have been studied. In order to do so, both ab initio calculations and molecular dynamics simulations have been combined, following a theoretical protocol established previously in our research group. We have been able to estimate the theoretical self-healing capacity of the systems studied, that will be directly proportional to ¿ and ¿ , and inversely proportional to ¿G . We conclude that, in general, the PD-SeSe derivatives show the best theoretical self-healing capacities. In conclusion, we have shown which are the main theoretical factors that govern the self-healing process in dichalcogenide materials, and we have refined a theoretical protocol that is able to explain the observed experimental self-healing capacities.