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Freezing in Halide Salts

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Akdere Ű., Yilmaz M., Kavanoz H., Taşseven Ç.
Acta Physica Polonica A
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2008
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vol. 113
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issue 6
1659-1670
EN
The static criterion that the amplitude of the principal peak of the liquid structure factor has a constant value along the freezing line and the onset of freezing are studied from the structure factors and the static dielectric functions of halide salts interacting via the effective pair potentials through the hypernetted-chain approximation. It is observed that the criterion above is restricted to the effective charge difference. The critical value of plasma parameter at freezing is affected by the mobility and number concentration of anions and cations. The distribution of the value of the static dielectric function closest to the wave number axis in the negative region is also determined by the charge difference and the ordering of ions and related to the onset of freezing.
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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
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2015
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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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