Molecular Aspects of Mechanical Activation of Chemical Processes of Quaternary Systems of Promising Thermoelectric Materials by Halogen Solutions
DOI:
https://doi.org/10.63527/1607-8829-2025-3-29-36Keywords:
thermoelectric material, chemical bond, powder technologies, mechanochemistry, mechanoactivation methods, multicomponent systems, electron density, donors, acceptors, nonequivalent hybrid orbitals, energyAbstract
Theoretical models of mechanical activation processes of powder technology for obtaining thermoelectric materials of the quaternary systems Bi-Sb-Se-Te using iodine solutions have been developed. Calculations of effective radii, redistribution of electron density and energy, dissociation of non-equivalent hybrid orbitals depending on the interatomic distances Bi-I; Sb-I; Se-I; Te-I have been performed. It has been shown that under certain conditions, the redistribution of electron density changes sign. This means that chemical bonds can be both donor and acceptor.
References
1. Manyk O.M. (1999). Multi-factor approach in theoretical material science. Ukraine, Chernivtsi: Prut.
2. Keshavarz M.K., Vasileskiy D., Masut R.A., Turenne S. P-type bismuth telluride -based composite thermoelectric materials produced by mechanical alloying and hot extrusion. Journal Electronical Materials. doi:10.1007/s11664-012-2284-2.
3. Barchii I.E., Peresh E.Yu., Rizak V.M., Khudolii V.O. (2003). Heterogeneous equilibria. Uzhhorod: Zakarpattia.
4. Manyk О.М., Manyk Т.О., Bilynskyi-Slotylo V.R. (2017). Crystalline structure and chemical bond of Cd-Zn-Sb. J. Thermoelectricity, 5, 32–38.
5. Manyk О., Manyk, T., & Bilynskyi-Slotylo, V. (2023). Theoretical models of ordered alloys of thermoelectric materials based on Bi-Sb-Те. Journal of Thermoelectricity, (4), 5–16. https://doi.org/10.63527/1607-8829-2023-4-5-16.
6. Manyk О., Manyk, T., & Bilynskyi-Slotylo, V. (2023). Theoretical models of ordered alloys of ternary systems of thermoelectric materials: 5. Chemical bond and state diagrams of Cd-Sb-Te. Journal of Thermoelectricity, (3), 5–18. https://doi.org/10.63527/1607-8829-2023-3-5-18.
7. Ostwald W. (1891). Lehrbuch der allgemeinen Chemie. Bd.2. Stochiometrie. Leipzig: Engelmann.
8. Hihara G., Satoh M., Uchida T., Ohtsuki T., Miyama K. (2004). Solid State Ionics, 172, 221.
