Issue |
E3S Web Conf.
Volume 582, 2024
1st International Conference on Materials Sciences and Mechatronics for Sustainable Energy and the Environment (MSMS2E 2024)
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Article Number | 02003 | |
Number of page(s) | 12 | |
Section | Materials Sciences in Energy | |
DOI | https://doi.org/10.1051/e3sconf/202458202003 | |
Published online | 22 October 2024 |
A computational study of the structural and thermal conduct of MgCrH3 and MgFeH3 perovskite-type hydrides: FP-LAPW and BoltzTraP insight
1 Engineering and Applied Physics Team (EAPT), Superior School of Technology, Sultan Moulay Slimane University, Beni Mellal, Morocco
2 The Moroccan Association of Sciences and Techniques for Sustainable Development (MASTSD), Beni Mellal, Morocco
3 Consejo Nacional de Humanidades, Ciencias y Tecnologías, Ciudad de México 03940, Mexico
The structural and thermal conduct of MgCrH3 and MgFeH3 perovskite have been investigated using the full-potential linearized augmented plane wave (FPLAPW) method and the BoltzTraP package, implemented in the Wien2k code. The calculations involved fitting the Murnaghan equation of state to the calculated total energy and atomic volume. The present analysis includes key groundstate parameters, such as the lattice parameter and its pressure derivative. Where the electrical conductivity of MgTMH3 (TM=Cr and Fe), the thermal conductivity, merit factor, and power factor were discussed in the range of 300-900 K. The obtained outcomes exhibit interesting results to make these compounds as promising materials for thermoelectrical applications.
© The Authors, published by EDP Sciences, 2024
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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