Publication details
First-principles study of structure-property relations in Pb-supersaturated Sn-rich Pb-Sn alloys
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| Year of publication | 2024 |
| Type | Conference abstract |
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| Citation | |
| Description | 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. |