QUANTUM-MECHANICAL STUDY OF INTERNAL STRUCTURAL TRANSFORMATIONS
IN Pb-SUPERSATURATED Pb-Sn ALLOYS

D 2024

QUANTUM-MECHANICAL STUDY OF INTERNAL STRUCTURAL TRANSFORMATIONS IN Pb-SUPERSATURATED Pb-Sn ALLOYS

FRIAK, Martin; Petr ČÍPEK; Jana PAVLŮ; Pavla ROUPCOVA; Ivana MIHALIKOVA et al.

Základní údaje

Originální název

QUANTUM-MECHANICAL STUDY OF INTERNAL STRUCTURAL TRANSFORMATIONS IN Pb-SUPERSATURATED Pb-Sn ALLOYS

Autoři

FRIAK, Martin; Petr ČÍPEK; Jana PAVLŮ ; Pavla ROUPCOVA; Ivana MIHALIKOVA; Sarka MSALLAMOVA a Alena MICHALCOVA

Vydání

OSTRAVA, 15TH INTERNATIONAL CONFERENCE ON NANOMATERIALS-RESEARCH & APPLICATION, NANOCON 2023, od s. 15-21, 7 s. 2024

Nakladatel

TANGER LTD

Další údaje

Jazyk

angličtina

Typ výsledku

Stať ve sborníku

Obor

10403 Physical chemistry

Stát vydavatele

Česká republika

Utajení

není předmětem státního či obchodního tajemství

Forma vydání

elektronická verze "online"

Odkazy

URL

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14310/24:00138307

Organizační jednotka

Přírodovědecká fakulta

ISBN

978-80-88365-15-0

ISSN

Klíčová slova anglicky

Pb-Sn alloys; stability; supersaturation; quantum-mechanical calculations

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 4. 4. 2025 13:55, Mgr. Marie Novosadová Šípková, DiS.

Anotace

V originále

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.

Návaznosti

90254, velká výzkumná infrastruktura

Název: e-INFRA CZ II

Citovat

FRIAK, Martin; Petr ČÍPEK; Jana PAVLŮ; Pavla ROUPCOVA; Ivana MIHALIKOVA; Sarka MSALLAMOVA a Alena MICHALCOVA. QUANTUM-MECHANICAL STUDY OF INTERNAL STRUCTURAL TRANSFORMATIONS IN Pb-SUPERSATURATED Pb-Sn ALLOYS. Online. In 15TH INTERNATIONAL CONFERENCE ON NANOMATERIALS-RESEARCH & APPLICATION, NANOCON 2023. OSTRAVA: TANGER LTD, 2024, s. 15-21. ISBN 978-80-88365-15-0. Dostupné z: https://doi.org/10.37904/nanocon.2023.4749.

@inproceedings{2465342,
   author = {Friak, Martin and Čípek, Petr and Pavlů, Jana and Roupcova, Pavla and Mihalikova, Ivana and Msallamova, Sarka and Michalcova, Alena},
   address = {OSTRAVA},
   booktitle = {15TH INTERNATIONAL CONFERENCE ON NANOMATERIALS-RESEARCH & APPLICATION, NANOCON 2023},
   doi = {https://doi.org/10.37904/nanocon.2023.4749},
   keywords = {Pb-Sn alloys; stability; supersaturation; quantum-mechanical calculations},
   howpublished = {elektronická verze "online"},
   language = {eng},
   location = {OSTRAVA},
   isbn = {978-80-88365-15-0},
   pages = {15-21},
   publisher = {TANGER LTD},
   title = {QUANTUM-MECHANICAL STUDY OF INTERNAL STRUCTURAL TRANSFORMATIONS IN Pb-SUPERSATURATED Pb-Sn ALLOYS},
   url = {https://www.confer.cz/nanocon/2023/4749-structure-property-relations-in-pb-supersaturated-sn-rich-pb-sn-alloys},
   year = {2024}
}

TY  - CONF
ID  - 2465342
AU  - Friak, Martin - Čípek, Petr - Pavlů, Jana - Roupcova, Pavla - Mihalikova, Ivana - Msallamova, Sarka - Michalcova, Alena
PY  - 2024
TI  - QUANTUM-MECHANICAL STUDY OF INTERNAL STRUCTURAL TRANSFORMATIONS IN Pb-SUPERSATURATED Pb-Sn ALLOYS
PB  - TANGER LTD
CY  - OSTRAVA
SN  - 9788088365150
KW  - Pb-Sn alloys
KW  - stability
KW  - supersaturation
KW  - quantum-mechanical calculations
UR  - https://www.confer.cz/nanocon/2023/4749-structure-property-relations-in-pb-supersaturated-sn-rich-pb-sn-alloys
N2  - 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.
ER  -

FRIAK, Martin; Petr ČÍPEK; Jana PAVLŮ; Pavla ROUPCOVA; Ivana MIHALIKOVA; Sarka MSALLAMOVA a Alena MICHALCOVA. QUANTUM-MECHANICAL STUDY OF INTERNAL STRUCTURAL TRANSFORMATIONS IN Pb-SUPERSATURATED Pb-Sn ALLOYS. Online. In \textit{15TH INTERNATIONAL CONFERENCE ON NANOMATERIALS-RESEARCH \&{}amp; APPLICATION, NANOCON 2023}. OSTRAVA: TANGER LTD, 2024, s.~15-21. ISBN~978-80-88365-15-0. Dostupné z: https://doi.org/10.37904/nanocon.2023.4749.

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