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

a 2024

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

FRIÁK, Martin; Petr ČÍPEK; Jana PAVLŮ; Ondřej ZOBAČ; Pavla ROUPCOVÁ et al.

Základní údaje

Originální název

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

Autoři

FRIÁK, Martin; Petr ČÍPEK; Jana PAVLŮ ; Ondřej ZOBAČ; Pavla ROUPCOVÁ; Ivana MIHÁLIKOVÁ; David HOLEC; Šárka MSALLAMOVÁ a Alena MICHALCOVÁ

Vydání

33rd International Conference on Metallurgy and Materials (METAL 2024), 2024

Další údaje

Jazyk

angličtina

Typ výsledku

Konferenční abstrakt

Obor

10403 Physical chemistry

Stát vydavatele

Česká republika

Utajení

není předmětem státního či obchodního tajemství

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14310/24:00139097

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

allotropes; Pb-Sn alloys; α-Sn; β-Sn; simple hexagonal γ-Sn;

Změněno: 17. 3. 2025 18:45, doc. Mgr. Jana Pavlů, Ph.D.

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. 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.

Návaznosti

90254, velká výzkumná infrastruktura

Název: e-INFRA CZ II

Citovat

FRIÁK, Martin; Petr ČÍPEK; Jana PAVLŮ; Ondřej ZOBAČ; Pavla ROUPCOVÁ; Ivana MIHÁLIKOVÁ; David HOLEC; Šárka MSALLAMOVÁ a Alena MICHALCOVÁ. First-principles study of structure-property relations in Pb-supersaturated Sn-rich Pb-Sn alloys. In 33rd International Conference on Metallurgy and Materials (METAL 2024). 2024.

@proceedings{2484882,
   author = {Friák, Martin and Čípek, Petr and Pavlů, Jana and Zobač, Ondřej and Roupcová, Pavla and Miháliková, Ivana and Holec, David and Msallamová, Šárka and Michalcová, Alena},
   booktitle = {33rd International Conference on Metallurgy and Materials (METAL 2024)},
   keywords = {allotropes; Pb-Sn alloys; α-Sn; β-Sn; simple hexagonal γ-Sn;},
   language = {eng},
   title = {First-principles study of structure-property relations in Pb-supersaturated Sn-rich Pb-Sn alloys},
   year = {2024}
}

TY  - CONF
ID  - 2484882
AU  - Friák, Martin - Čípek, Petr - Pavlů, Jana - Zobač, Ondřej - Roupcová, Pavla - Miháliková, Ivana - Holec, David - Msallamová, Šárka - Michalcová, Alena
PY  - 2024
TI  - First-principles study of structure-property relations in Pb-supersaturated Sn-rich Pb-Sn alloys
KW  - allotropes
KW  - Pb-Sn alloys
KW  - α-Sn
KW  - β-Sn
KW  - simple hexagonal γ-Sn;
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. 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.
ER  -

FRIÁK, Martin; Petr ČÍPEK; Jana PAVLŮ; Ondřej ZOBAČ; Pavla ROUPCOVÁ; Ivana MIHÁLIKOVÁ; David HOLEC; Šárka MSALLAMOVÁ a Alena MICHALCOVÁ. First-principles study of structure-property relations in Pb-supersaturated Sn-rich Pb-Sn alloys. In \textit{33rd International Conference on Metallurgy and Materials (METAL 2024)}. 2024.

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