Structure-Property Relations in Pb-Supersaturated Metastable Sn-Rich Pb-Sn Alloys

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Authors	FRIAK M. ČÍPEK Petr PAVLŮ Jana ZOBAČ O. ROUPCOVÁ P. MIHALIKOVÁ I. HOLEC D. MSALLAMOVÁ S. MICHALCOVÁ A.
Year of publication	2024
Type	Article in Periodical
Magazine / Source	METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE
MU Faculty or unit	Faculty of Science
Citation
web	https://link.springer.com/article/10.1007/s11661-024-07362-3
Doi	http://dx.doi.org/10.1007/s11661-024-07362-3
Keywords	TINCRYSTAL
Description	We have performed a theoretical study of three polymorphs of Pb-supersaturated Sn-rich Pb-Sn alloys with the -Sn, -Sn, and a simple-hexagonal -Sn structure employing quantum-mechanical calculations. We focused on structure–property relations in the case of lattice parameters, thermodynamic stability, elastic properties, and mechanical stability as well as electronic-structure density of states. Compositional trends in structural, thermodynamic, and electronic properties were found nearly linear. Our study also sheds new light on a decades-long controversy surrounding the existence of -phase and -phase supersaturated Sn-rich Pb-Sn alloys. We suggest that the experimental difficulties when synthesizing them are caused by their high formation energy and mechanical instability of the -phase.
Related projects:	Methods of chemical and physico-chemical analysis for the study of natural and synthetic materials.