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QUANTUM-MECHANICAL STUDY OF INTERNAL STRUCTURAL TRANSFORMATIONS IN Pb-SUPERSATURATED Pb-Sn ALLOYS
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SYSNO ASEP 0587874 Druh ASEP C - Konferenční příspěvek (mezinárodní konf.) Zařazení RIV D - Článek ve sborníku Název QUANTUM-MECHANICAL STUDY OF INTERNAL STRUCTURAL TRANSFORMATIONS IN Pb-SUPERSATURATED Pb-Sn ALLOYS Tvůrce(i) Friák, Martin (UFM-A) RID, ORCID
Čípek, Petr (UFM-A)
Pavlů, J. (CZ)
Roupcová, Pavla (UFM-A) RID, ORCID
Miháliková, Ivana (UFM-A) ORCID
Msallamová, Š. (CZ)
Michalcová, A. (CZ)Celkový počet autorů 7 Zdroj.dok. NANOCON 2023 Conference Proceedings. - Ostrava : Tanger Ltd., 2024 - ISSN 2694-930X - ISBN 978-80-88365-15-0 Rozsah stran s. 15-21 Edice NANOCON Conference Proceedings Poč.str. 7 s. Forma vydání Online - E Akce NANOCON 2023 - International Conference on Nanomaterials - Research & Application /15./ Datum konání 18.10.2023 - 20.10.2023 Místo konání Brno Země CZ - Česká republika Typ akce WRD Jazyk dok. eng - angličtina Země vyd. CZ - Česká republika Klíč. slova tin ; crystal ; Pb-Sn alloys ; stability ; supersaturation ; quantum-mechanical calculations Vědní obor RIV BM - Fyzika pevných látek a magnetismus Obor OECD Condensed matter physics (including formerly solid state physics, supercond.) CEP GA22-05801S GA ČR - Grantová agentura ČR Institucionální podpora UFM-A - RVO:68081723 UT WOS 001234125400002 EID SCOPUS 85191150146 DOI https://doi.org/10.37904/nanocon.2023.4749 Anotace 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. Focusing on both body-centred-tetragonal beta-Sn and simple-hexagonal gamma-Sn structures, we have computed properties of two alloys with the chemical composition Pb5Sn11, i.e. 31.25 at. % Pb, which is close to the composition of the experimentally found alloy (30 at. % Pb). The 16-atom computational supercells were designed as multiples of the elemental beta- and gamma-Sn unit cells, where the Pb atoms were distributed according to the special quasi-random structure (SQS) concept. Full structural relaxations of both beta- and gamma-phase-based alloys resulted in very significant re-arrangements into structures which do not exhibit any apparent structural features typical for the original alloys, and are, therefore, difficult to classify. The formation energies of the beta- and gamma-phase-originating equilibrium phases are 50 meV/atom and 53 meV/atom, respectively. Therefore, they are not stable with respect to the decomposition into the elemental lead and tin. Moreover, our calculations of elastic constants of both phases revealed that they are close to mechanical instability. Our results indicate that the studied Pb-supersaturated Pb-Sn solid solutions may be prone to structural instability, transformations into different phases and decomposition. Our findings may contribute into the identification of the reason why the subsequent experimental studies did not reproduce the initial published data. Pracoviště Ústav fyziky materiálu Kontakt Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Rok sběru 2025
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