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Studying Static, Dynamic and Transport Properties of Mg₃Bi₂

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Kayadibi F., Günay S., Taşseven Ç.
Acta Physica Polonica A
|
2015
|
vol. 128
|
issue 3
440-446
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.
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