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First principles study of structural, elastic, and thermodynamic properties of LiAl2X (X = Rh, Pd, Ir and Pt) intermetallic compounds

  • Regular Article - Solid State and Materials
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Abstract

The equilibrium structural parameters, thermodynamic properties, elastic constants, and several other related properties of LiMAl2 (M = Rh, Pd, Ir and Pt) ternary intermetallic compounds have been investigated, employing the projected augmented wave pseudopotentials (PAW) approach in the framework of the density functional theory (DFT) as implemented in the Quantum Espresso code. Our findings on the lattice parameters of LiMAl2 (M = Rh, Pd, Ir and Pt) compounds agree well with the experimental ones, while our obtained results of the elastic constants are in general slightly higher than the theoretical ones reported previously in literature. Our results concerning the mechanical stability criteria indicate that all LiMAl2 (M = Rh, Pd, Ir and Pt) are mechanically stable at equilibrium, while the analyses of both Zener anisotropy factor and elastic anisotropy index show that all these compounds are highly anisotropic in their elastic properties. According to Mukhanov et al.’s (Philos. Mag. 89:2117, 2009) model, the Vickers hardness HV of LiMAl2 (M = Rh, Pd, Ir and Pt) increases gradually and almost linearly with increasing pressure. The Debye temperature θD as well as the melting point Tm of the aggregate materials are calculated using two different empirical expressions. The obtained values of θD are around 499.5 (546.4) K for LiRhAl2, 478.7 (520.6) K for LiPdAl2, 411 (451) K for LiIrAl2, and 417.3 (455.2) K for LiPtAl2 compound, respectively; while those of Tm are found to be around 1566 (1448) K for LiRhAl2, 1436 (1316) K for LiPdAl2, 1650 (1502) K for LiIrAl2, and 1615 (1489) K for LiPtAl2, respectively. Our calculated data show that the behavior of the thermodynamic properties with increasing temperatures is monotonic for all our materials of interest.

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Data availability statement

This manuscript has no associated data or the data will not be deposited [Authors’ comment: To the best of our knowledge, the elastic constants Cij of these materials were calculated only in the Ref. [6]. Unfortunately the authors of Ref. [6] have limited their calculation only on the Cij, and not on the other related parameters. Perhaps, the absence of the experimental data or other theoretical values of θD and Tm for LiMAl2 (M = Rh, Pd, Ir and Pt) is due to the limited works on the elastic constants Cij of these materials, because theoretically θD and Tm of the materials were usually obtained from the elastic constants Cij.]

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Author notes

  1. Ammar Benamrani, Salah Daoud, and Nadir Bouarissa have contributed equally to this article.

Authors and Affiliations

  1. Département des Sciences et Techniques, Faculté des Sciences et de la Technologie, Université Mohamed Elbachir El Ibrahimi de Bordj Bou Arreridj, 34000, Bordj Bou Arreridj, Algérie

    Ammar Benamrani

  2. Laboratoire Matériaux et Systèmes Electroniques, Faculté des Sciences et de la Technologie, Université Mohamed Elbachir El Ibrahimi de Bordj Bou Arreridj, 34000, Bordj Bou Arreridj, Algérie

    Salah Daoud

  3. Laboratory of Materials Physics and Its Applications, University of M’sila, 28000, M’sila, Algeria

    Nadir Bouarissa

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  1. Ammar Benamrani
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Correspondence to Nadir Bouarissa.

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Benamrani, A., Daoud, S. & Bouarissa, N. First principles study of structural, elastic, and thermodynamic properties of LiAl2X (X = Rh, Pd, Ir and Pt) intermetallic compounds. Eur. Phys. J. B 95, 106 (2022). https://doi.org/10.1140/epjb/s10051-022-00370-5

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