Studying Static, Dynamic and Transport Properties of Mg₃Bi₂

• Authors: F. Kayadibi , S. Günay , Ç. Taşseven
• Languages of publication: EN

Abstracts

EN

In this study, new potential parameters for Mg₃Bi₂ are proposed which is the Born-Mayer-Huggins type potential. Static, dynamic and transport properties are studied for this material from 300 K up to 1600 K with classical molecular dynamics simulation. Mechanical properties; like elastic constants (C_{11}, C_{12}, C_{13}, C_{33}, C_{44}), bulk modulus and shear modulus are found. All these data are compared with the limited number of experimental and first-principle studies. Our results give a good description of the Mg₃Bi₂ system: lattice constants, α → β transition temperature, melting temperature, diffusion coefficient, density and mechanical properties are promising.

Keywords

EN

83.10.Rs; 34.20.Gj; 66.30.H-; 66.30.Fq; 62.20.-x; 65.40.-b

Discipline

• 65.40.-b: Thermal properties of crystalline solids
• 62.20.-x: Mechanical properties of solids
• 66.30.Fq: Self-diffusion in metals, semimetals, and alloys
• 83.10.Rs: Computer simulation of molecular and particle dynamics
• 66.30.H-: Self-diffusion and ionic conduction in nonmetals
• 34.20.Gj: Intermolecular and atom-molecule potentials and forces

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2015
• Volume: 128
• Issue: 3
• Pages: 440-446

Dates

published

2015-09

received

2015-01-19

Contributors

author

F. Kayadibi

• Department of Physics, Science and Art Faculty, Kocaeli University, Umuttepe Campus, 41380, Kocaeli, Turkey

author

S. Günay

• Department of Physics, Faculty of Science, Yildiz Technical University, Davutpaşa Campus, 34210, Istanbul, Turkey

author

Ç. Taşseven

• Department of Physics, Faculty of Science, Yildiz Technical University, Davutpaşa Campus, 34210, Istanbul, Turkey

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Identifiers

DOI

10.12693/APhysPolA.128.440