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First-principles calculations to investigate structural and thermodynamic properties of Ni2LaZ (Z = As, Sb and Bi) Heusler alloys

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Abstract

Structural, electronic, elastic and thermodynamic properties of Ni2LaZ (Z = As, Sb and Bi) Heusler alloys based on rare earth element have been investigated using full-potential linear muffin-tin orbital (FP-LMTO) method within generalized gradient approximation (GGA) in the frame of density functional theory (DFT). By using total energy variations, the independent elastic constants and their pressure dependence have been determined. Also, anisotropic parameter (A), shear modulus (G), Young modulus (E), Poisson’s ratio (ν), ratio (B/G) are calculated. Using quasi-harmonic Debye model, thermodynamic properties of Ni2LaZ (Z = As, Sb and Bi) Heusler alloys are investigated in temperature range 0–1200 K and pressure range 0–50 GPa. The temperature and pressure effects on the unit cell volume, bulk modulus (B), heat capacities (Cv) at stable volume, (Cp), Debye temperatures (θD), Gibbs energies (G), thermal expansion coefficients (α) and entropies (S) are determined from non-equilibrium Gibbs functions. This study allows to understand deeply the structural and thermodynamic properties of Ni2LaZ (Z = As, Sb and Bi) Heusler alloys in shortest time and cost-effective.

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Authors and Affiliations

  1. Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, 22000, Sid Bel Abbes, Algeria

    Amal Moussali, Mahdad Benzardjab Amina & Mohammed Ameri

  2. Telecommunications and Digital Signal Processing Laboratory, Faculty of Electrical Engineering, University of Djillali Liabes, Sidi Bel Abbes, Algeria

    Benattou Fassi

  3. Physics Department, Faculty of Science, University of Sidi Bel Abbes, 22000, Sidi Bel Abbes, Algeria

    Ibrahim Ameri & Mohammed Ameri

  4. University Research Center, Cihan University Sulaimaniya, Sulaimaniya, 46002, Iraq

    Y. Al-Douri

  5. Nanotechnology and Catalysis Research Center (NANOCAT), University of Malaya, 50603, Kuala Lumpur, Malaysia

    Y. Al-Douri

  6. Department of Mechatronics Engineering, Faculty of Engineering and Natural Sciences, Bahcesehir University, 34349, Besiktas, Istanbul, Turkey

    Y. Al-Douri

Authors
  1. Amal Moussali
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  2. Mahdad Benzardjab Amina
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  3. Benattou Fassi
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  4. Ibrahim Ameri
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  5. Mohammed Ameri
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  6. Y. Al-Douri
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Correspondence to Y. Al-Douri.

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Moussali, A., Amina, M.B., Fassi, B. et al. First-principles calculations to investigate structural and thermodynamic properties of Ni2LaZ (Z = As, Sb and Bi) Heusler alloys. Indian J Phys 94, 1733–1747 (2020). https://doi.org/10.1007/s12648-019-01627-z

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  • DOI: https://doi.org/10.1007/s12648-019-01627-z

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