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Prediction Study of the Mechanical and Thermodynamic Properties of the \(\hbox {RBRh}_{3}\) (R \(=\) Sm, Eu, Gd, and Tb) Compounds

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Abstract

The structural, elastic, and thermodynamic properties of the cubic anti-perovskite \(\hbox {RBRh}_{3}\) (R = Sm, Eu, Gd, and Tb) compounds have been investigated using first principles full-potential augmented-plane wave plus local orbitals (FP-APW+lo) method with the generalized gradient approximation. The ground-state quantities such as the lattice parameter, bulk modulus, and its pressure derivative, as well as elastic constants are estimated. Computed equilibrium lattice constants agree well with the available experimental data. The full set of first-order elastic constants and their pressure dependence, which have not been calculated or measured yet, have been determined. The elastic moduli increase linearly with increasing pressure and satisfy the generalized elastic stability criteria for cubic crystals under hydrostatic pressure. The shear modulus, Young’s modulus, and Poisson’s ratio are calculated for ideal polycrystalline \(\hbox {RBRh}_{3}\) aggregates. The Debye temperature is estimated from the average sound velocity. From the elastic parameter behavior, it is inferred that cubic anti-perovskites \(\hbox {RBRh}_{3}\) are ductile in nature and that the bonding is predominantly of an ionic nature. Following the quasi-harmonic Debye model, the temperature effect on the lattice constant, bulk modulus, heat capacity, and Debye temperature is calculated reflecting the anharmonic phonon effects.

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Acknowledgments

Authors (Khenata, Bouhemadou, and Bin-Omran) acknowledge the financial support by the Deanship of Scientific Research at King Saud University for funding the work through the research group project No. RPG-VPP-088.

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Authors and Affiliations

  1. Département de Physique, Université Moulay Tahar, 20000 , Saida, Algeria

    F. Mekkaoui

  2. Laboratoire des Matériaux Magnétiques, Département de Physique, Université de Sidi Bel Abbés, 22000 , Sidi Bel Abbés, Algeria

    F. Litimein & D. Rached

  3. Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 , Mascara, Algeria

    R. Khenata & O. Merabiha

  4. Laboratory for Developing New Materials and Their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 , Setif, Algeria

    A. Bouhemadou

  5. School of Physics, Vigyan Bhavan, Devi Ahilya University, Khandwa Road Campus, Indore, 452001, India

    D. Varshney

  6. Department of Physics, Faculty of Education, Yüzüncü Yıl University, 65080 , Van, Turkey

    F. Soyalp

  7. Department of Physics, Faculty of Sciences, Gazi University, Teknikokullar, 06500 , Ankara, Turkey

    Ş. Uğur

  8. Department of Physics and Astronomy, Faculty of Science, King Saud University, P. O. Box 2455, Riyadh, 11451, Saudi Arabia

    S. Bin-Omran

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  1. F. Mekkaoui
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Correspondence to R. Khenata.

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Mekkaoui, F., Litimein, F., Khenata, R. et al. Prediction Study of the Mechanical and Thermodynamic Properties of the \(\hbox {RBRh}_{3}\) (R \(=\) Sm, Eu, Gd, and Tb) Compounds. Int J Thermophys 34, 2102–2118 (2013). https://doi.org/10.1007/s10765-013-1525-9

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