Ab initio study of structure-property relations in
Pb-supersaturated Sn-rich Pb-Sn alloys

a 2024

Ab initio 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

Ab initio 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

87. Jahrestagung der DPG und DPG-Frühjahrstagung (87th Annual Conference of the DPG and DPG Spring Meeting), 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

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

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

Změněno: 24. 3. 2025 10:15, Mgr. Marie Novosadová Šípková, DiS.

Anotace

V originále

We have performed a theoretical study of three different allotropes of Pb-supersaturated Sn-rich Pb-Sn alloys with the α-Sn, β-Sn and a simple hexagonal γ-Sn structure employing quantum-mechanical calculations. 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. Our theoretical study sheds new light on a decades-long controversy related to the γ-phase of supersaturated Sn-rich Pb-Sn alloys reported in earlier papers. We suggest that the experimental difficulties in synthesizing the γ-phase solid solutions are due to the high formation energy of this phase. A financial support received under the Project No. 22-05801S from the Czech Science Foundation is gratefully acknowledged.

Citovat

FRIÁK, Martin; Petr ČÍPEK; Jana PAVLŮ; Ondřej ZOBAČ; Pavla ROUPCOVÁ; Ivana MIHÁLIKOVÁ; David HOLEC; Šárka MSALLAMOVÁ a Alena MICHALCOVÁ. Ab initio study of structure-property relations in Pb-supersaturated Sn-rich Pb-Sn alloys. In 87. Jahrestagung der DPG und DPG-Frühjahrstagung (87th Annual Conference of the DPG and DPG Spring Meeting). 2024.

@proceedings{2484838,
   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 = {87. Jahrestagung der DPG und DPG-Frühjahrstagung (87th Annual Conference of the DPG and DPG Spring Meeting)},
   keywords = {allotropes; Pb-Sn alloys; α-Sn; β-Sn; simple hexagonal γ-Sn;},
   language = {eng},
   title = {Ab initio study of structure-property relations in Pb-supersaturated Sn-rich Pb-Sn alloys},
   year = {2024}
}

TY  - CONF
ID  - 2484838
AU  - Friák, Martin - Čípek, Petr - Pavlů, Jana - Zobač, Ondřej - Roupcová, Pavla - Miháliková, Ivana - Holec, David - Msallamová, Šárka - Michalcová, Alena
PY  - 2024
TI  - Ab initio 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  - We have performed a theoretical study of three different allotropes of Pb-supersaturated Sn-rich Pb-Sn alloys with the α-Sn, β-Sn and a simple hexagonal γ-Sn structure employing quantum-mechanical calculations. 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. Our theoretical study sheds new light on a decades-long controversy related to the γ-phase of supersaturated Sn-rich Pb-Sn alloys reported in earlier papers. We suggest that the experimental difficulties in synthesizing the γ-phase solid solutions are due to the high formation energy of this phase. A financial support received under the Project No. 22-05801S from the Czech Science Foundation is gratefully acknowledged.
ER  -

FRIÁK, Martin; Petr ČÍPEK; Jana PAVLŮ; Ondřej ZOBAČ; Pavla ROUPCOVÁ; Ivana MIHÁLIKOVÁ; David HOLEC; Šárka MSALLAMOVÁ a Alena MICHALCOVÁ. Ab initio study of structure-property relations in Pb-supersaturated Sn-rich Pb-Sn alloys. In \textit{87. Jahrestagung der DPG und DPG-Frühjahrstagung (87th Annual Conference of the DPG and DPG Spring Meeting)}. 2024.

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