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Mechanical and thermodynamic properties of rare-earth-based Ni intermetallic compounds crystallized in the C15b structure: an Ab-initio study

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Abstract

This study investigates the mechanical properties and structural and thermodynamic stabilities of RENi5 compounds (RE: rare earth metals, with RE = Y, La, and Gd) in the AuBe5 (C15b) structure. Intermetallics of this type have potential applications in hydrogen battery technology, but their properties are not well understood. Using first-principles calculations, we calculated the mechanical properties, including the shear modulus, Young’s modulus, bulk modulus, Poisson’s ratio, Vickers hardness, and ductility of these compounds. Our calculations revealed that these compounds are both mechanically and thermodynamically stable. Additionally, our results suggest that all compounds are ductile. The YNi5 compound has the highest Debye temperature, indicating greater covalent Y-Ni bonds and greater hardness. We analyzed these findings with respect to the electronic structure of the compounds by calculating the density of states (DOS) and charge density distribution. These insights into the mechanical, thermodynamic, and electronic properties of RENi5 intermetallics can inform the design and development of novel materials with improved properties in hydrogen batteries, mechanical applications or other related fields.

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Data Availability Statement

This manuscript has no associated data or the data will not be deposited. [Authors’ comment: The data that support the findings of this study are available from the corresponding author, Mohammed Benaissa, upon reasonable request].

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Acknowledgements

This work is supported by “La Direction Générale de la Recherche Scientifique et du Développement Technologique (DGRSDT)” and “Le Centre National de la Recherche Scientifique (CNRS)”.

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Authors and Affiliations

  1. Division Etude et Prédiction des Matériaux, Unité de Recherche Matériaux et Energies Renouvelables (DEPM-URMER), Université Abou Bekr Belkaid, Tlemcen, Algeria

    Amine Madouri, Mostafa Kerim Benabadji, Mohammed Benaissa, Benali Rerbal & Hayet Si Abdelkader

  2. Laboratoire de Génie Electrique et Matériaux, Ecole Supérieure en Génie Electrique et Energétique, d’Oran, Algeria

    Mostafa Kerim Benabadji

  3. IPR (Institut de Physique de Rennes) - UMR 6251, Université de Rennes, CNRS, 35000, Rennes, France

    Mohammed Benaissa

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  3. Mohammed Benaissa
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  5. Hayet Si Abdelkader
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Contributions

Amine MADOURI: conceptualization, methodology, software, validation, formal analysis, investigation, resources, writing and original draft preparation and visualization. Mostafa Kerim BENABADJI: supervisor, validation & review. Mohammed BENAISSA: software, validation, writing and original draft preparation. Benali RERBAL: co-supervisor, validation. Hayet SI ABDELKADER: methodology, visualization, validation, writing, review & editing.

Corresponding author

Correspondence to Mohammed Benaissa.

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Madouri, A., Benabadji, M.K., Benaissa, M. et al. Mechanical and thermodynamic properties of rare-earth-based Ni intermetallic compounds crystallized in the C15b structure: an Ab-initio study. Eur. Phys. J. B 97, 37 (2024). https://doi.org/10.1140/epjb/s10051-024-00673-9

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