Publication details
Ab initio study of structure-property relations in Pb-supersaturated Sn-rich Pb-Sn alloys
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| Year of publication | 2024 |
| Type | Conference abstract |
| MU Faculty or unit | |
| Citation | |
| Description | We have performed a theoretical study of three different allotropes of Pb-supersaturated Sn-rich Pb-Sn alloys with the ?-Sn, ß-Sn and a simple hexagonal ?-Sn structure employing quantum-mechanical calculations. 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. Our theoretical study sheds new light on a decades-long controversy related to the ?-phase of supersaturated Sn-rich Pb-Sn alloys reported in earlier papers. We suggest that the experimental difficulties in synthesizing the ?-phase solid solutions are due to the high formation energy of this phase. A financial support received under the Project No. 22-05801S from the Czech Science Foundation is gratefully acknowledged. |