Olawole, C. Olukunle and Adetunji, B. I. and Adebambo, P. O. and Adebayo, G. A. (2023) Unveiling the mechanical and dynamical stability to the contribution of transport properties of FeNbSb: A first principle approach. Computational Condensed Matter, 36.
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Abstract
This study adopts first principle calculations to probe the electronic, elastic, vibrational, and transport properties of FeNbSb Alloys. The elastic and phonon properties were deduced to explain the stability and dynamical nature of FeNbSb alloy. Voigt-Reuss-Hill approximation was used for the mechanical properties, Poisson’s ratio for brittleness, while Pugh’s rule was used to estimate the alloy ductility. Besides, the absence of negative frequency revealed the dynamical stability of FeNbSb. Also, the thermal conductivity, electrical conductivity, power factor, and Seebeck coefficient were estimated in terms of energy relative to the Fermi level at 300 K ≤ T ≤ 800 K. The study achieved a power factor of 15 × 1011 μW/cmK2s and a maximum zT of 0.52 at 800 K for FeNbSb. In conclusion, the result of this study suggests that FeNbSb p-type is a suitable material for thermoelectricity.
| Item Type: | Article |
|---|---|
| Subjects: | Q Science > Q Science (General) Q Science > QC Physics |
| Divisions: | Faculty of Engineering, Science and Mathematics > School of Physics |
| Depositing User: | Patricia Nwokealisi |
| Date Deposited: | 04 Jun 2024 12:23 |
| Last Modified: | 04 Jun 2024 12:23 |
| URI: | http://eprints.covenantuniversity.edu.ng/id/eprint/18057 |
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