Informace o publikaci
First-principles study of structure-property relations in Pb-supersaturated Sn-rich Pb-Sn alloys
| Autoři | |
|---|---|
| Rok publikování | 2024 |
| Druh | Konferenční abstrakty |
| Fakulta / Pracoviště MU | |
| Citace | |
| Popis | Motivated by a decades-long controversy related to the crystal structure of Pb-supersaturated solid solutions of Pb in Sn, we have performed a quantum-mechanical study of these materials. In particular, we focused on three different allotropes of Pb-supersaturated Sn-rich Pb-Sn alloys with the ?-Sn, ß-Sn and a simple hexagonal ?-Sn structure. Structure-property relations were analyzed in the case of the lattice parameters, thermodynamic stability, elastic properties and mechanical stability as well as electronic-structure density of states. Compositional trends in structural, thermodynamic and electronic-structure properties were found nearly linear. Importantly, we suggest that the experimental difficulties in synthesizing the ß-phase and ?-phase solid solutions are due to the high formation energy of these phases. For details see Friák et al., Metallurgical and Materials Transactions A (2024) accepted for publication, DOI:10.1007/s11661-024-07362-3. |