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<p>Density functional theory was used to calculate the structural, electronic, vibrational, thermophysical, elastic, and thermodynamic properties of L1<sub>2</sub> FePd<sub>3</sub> and L1<sub>2</sub> FePd<sub>3</sub> alloys. We employed PAW (Projected Augmented Wave) type pseudopotentials for our computations and utilised the Perdew–Burke–Ernzerhof (PBE) exchange–correlation functional. The equilibrium lattice constants showed excellent agreement with reported values from our calculations, confirming the correctness of our methods. To assess the dynamical stability of the alloys, we examined the phonon dispersions and phonon density of states along the high-symmetry directions of the Brillouin zone. Our findings demonstrate that L1<sub>2</sub> FePd<sub>3</sub> and L1<sub>2</sub> FePd<sub>3</sub> exhibit dynamically stable phases, as indicated by positive phonon frequencies throughout the zone. Furthermore, we investigated the electronic band structure, total and projected electronic density of states, electronic charge density, and Fermi surfaces of these alloys. By analysing the phonon dispersion curves, phonon density of states, electronic band structure, and related properties, we gained insights into their behaviour. Thermophysical properties such as thermal equations of state at room temperature, isothermal bulk modulus, temperature-dependent thermal expansion coefficients, Debye temperature, specific heats, and the temperature dependence of the Grüneisen parameter of L1<sub>2</sub> Fe<sub>3</sub>Pd and L1<sub>2</sub> FePd<sub>3</sub> are key aspects of this research. The estimated elastic constants further confirmed the mechanical stability of the materials, particularly through the bulk modulus-to-shear modulus ratios. Measurements conducted within a temperature range of 100–800&#xa0;K provided data on electrical conductivity, Seebeck coefficient, thermal conductivity, Hall coefficient, number of carriers, density of states, and electronic-specific heat.</p>

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Theoretical investigation in structural, electronic, vibrational, thermophysical, thermoelectric, and elastic properties of L12 Fe3Pd and L12 FePd3 alloys by a DFT approach

  • 期刊论文

  • 发表日期：

    2025年9月11日

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  • Bhavik Thacker,
  • Trilok Akhani,
  • Mitesh B. Solanki,
  • R. N. Kharatmol

摘要

Density functional theory was used to calculate the structural, electronic, vibrational, thermophysical, elastic, and thermodynamic properties of L12 FePd3 and L12 FePd3 alloys. We employed PAW (Projected Augmented Wave) type pseudopotentials for our computations and utilised the Perdew–Burke–Ernzerhof (PBE) exchange–correlation functional. The equilibrium lattice constants showed excellent agreement with reported values from our calculations, confirming the correctness of our methods. To assess the dynamical stability of the alloys, we examined the phonon dispersions and phonon density of states along the high-symmetry directions of the Brillouin zone. Our findings demonstrate that L12 FePd3 and L12 FePd3 exhibit dynamically stable phases, as indicated by positive phonon frequencies throughout the zone. Furthermore, we investigated the electronic band structure, total and projected electronic density of states, electronic charge density, and Fermi surfaces of these alloys. By analysing the phonon dispersion curves, phonon density of states, electronic band structure, and related properties, we gained insights into their behaviour. Thermophysical properties such as thermal equations of state at room temperature, isothermal bulk modulus, temperature-dependent thermal expansion coefficients, Debye temperature, specific heats, and the temperature dependence of the Grüneisen parameter of L12 Fe3Pd and L12 FePd3 are key aspects of this research. The estimated elastic constants further confirmed the mechanical stability of the materials, particularly through the bulk modulus-to-shear modulus ratios. Measurements conducted within a temperature range of 100–800 K provided data on electrical conductivity, Seebeck coefficient, thermal conductivity, Hall coefficient, number of carriers, density of states, and electronic-specific heat.