Studying Static, Dynamic and Transport Properties of Mg3Bi2 |
| F. Kayadibi a, S.D. Günay b and Ç. Taşseven b
aDepartment of Physics, Science and Art Faculty, Kocaeli University, Umuttepe Campus, 41380, Kocaeli, Turkey bDepartment of Physics, Faculty of Science, Yildiz Technical University, Davutpaşa Campus, 34210, Istanbul, Turkey |
| Received: January 19, 2015 |
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| 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 (C11, C12, C13, C33, C44), 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. |
DOI: 10.12693/APhysPolA.128.440 PACS numbers: 83.10.Rs, 34.20.Gj, 66.30.H-, 66.30.Fq, 62.20.-x, 65.40.-b |