First-principles study of structure-property relations in Pb-supersaturated Sn-rich Pb-Sn alloys

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F24%3A00139097" target="_blank" >RIV/00216224:14310/24:00139097 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

First-principles study of structure-property relations in Pb-supersaturated Sn-rich Pb-Sn alloys

Popis výsledku v původním jazyce

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 α-Sn, β-Sn and a simple hexagonal γ-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 β-phase and γ-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.

Název v anglickém jazyce

First-principles study of structure-property relations in Pb-supersaturated Sn-rich Pb-Sn alloys

Popis výsledku anglicky

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 α-Sn, β-Sn and a simple hexagonal γ-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 β-phase and γ-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.

Druh

O - Ostatní výsledky

CEP obor

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OECD FORD obor

10403 - Physical chemistry

Projekt

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Návaznosti

S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů