Nouri, Toufik and Khelfaoui, Friha and Amara, Kadda and Bouhemadou, Abdelmadjid and Belkharroubi, Fadila and Al-Douri, Y. (2024) Elastic, mechanical and thermodynamic properties of technetium-based perovskites XTcO3 (X = K, Rb) compounds. Physica B-Condensed Matter, 678. p. 415780. ISSN 0921-4526, DOI https://doi.org/10.1016/j.physb.2024.415780.
Full text not available from this repository.Abstract
ab-initio calculations are employed to determine the structural, mechanical, elastic, electronic and thermodynamic properties of perovskite oxides XTcO3 (X = K, Rb). From the computed structural properties, KTcO3 and RbTcO3 are found to be stable with equilibrium lattice constants; 7.3943 Bohr and 7.4909 Bohr, respectively. From electronic structure results, a metallic character is remarked for both compounds. The determined elastic constants (C11, C12, C44) have indicated the mechanical stability of XTcO3 (X = K, Rb) compounds that is confirmed by the phonon spectra. In addition, KTcO3 is found to be isotropic and KTcO3 is nearly isotropic according the anisotropic constant A values. B/G ratio has indicated the brittleness of both compounds. Furthermore, the Helmholtz free energy (F), entropy (S) and heat capacity (CV) are determined using QHA (Quasi harmonic Approximation). Our computational indicates that XTcO3 (X = K, Rb) compounds can be used as new materials for solid oxide fuel cells and related applications.
| Item Type: | Article |
|---|---|
| Funders: | UNSPECIFIED |
| Uncontrolled Keywords: | Perovskite; Mechanical; Elastic; Thermodynamic; Electronic |
| Subjects: | Q Science > QC Physics |
| Divisions: | Deputy Vice Chancellor (Research & Innovation) Office > Nanotechnology & Catalysis Research Centre |
| Depositing User: | Ms. Juhaida Abd Rahim |
| Date Deposited: | 05 Nov 2024 08:45 |
| Last Modified: | 05 Nov 2024 08:45 |
| URI: | http://eprints.um.edu.my/id/eprint/45591 |
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