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MM: Fachverband Metall- und Materialphysik
MM 13: Phase Transformations I
MM 13.2: Vortrag
Montag, 18. März 2024, 16:00–16:15, C 230
Ab initio study of structure-property relations in Pb-supersaturated Sn-rich Pb-Sn alloys — •Martin Friák1, Petr Čípek2,1, Jana Pavlů2, Ondřej Zobač1, Pavla Roupcová1,3, Ivana Miháliková1, David Holec4, Šárka Msallamová5, and Alena Michalcová5 — 1Institute of Physics of Materials, Czech Academy of Sciences, Brno, Czech Rep. — 2Masaryk University, Brno, Czech Rep. — 3CEITEC Brno University of Technology, Brno, Czech Rep. — 4Montanuniversität Leoben, Leoben, Austria — 5University of Chemistry and Technology in Prague, Prague, Czech Rep.
We have performed a theoretical study of three different allotropes of Pb-supersaturated Sn-rich Pb-Sn alloys with the α-Sn, β-Sn and a simple hexagonal γ-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 γ-phase of supersaturated Sn-rich Pb-Sn alloys reported in earlier papers. We suggest that the experimental difficulties in synthesizing the γ-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.
Keywords: ab initio; Sn-alloys; supersaturation; stability