We report on the structural, electronic, mechanical, and thermodynamic properties of Rh2FeGa and Rh2FeIn full Heusler alloys from first principles. Results for the structural analysis establishes structural stability with a negative formation energy of -0.2175 eV and -0.2082 eVfor Rh2FeGa and Rh2FeIn, respectively. The lattice constants and electronic properties compare favorably with reports from existing literature. The compounds are both anisotropic and mechanically stable, having checked out with the Born and Huang criteria. Rh2FeIn alloy is more ductile, yet, harder, and stiffer compared to its Rh2FeGa counterpart. The Debye temperatures of 400.124 K and 267. 738 K recorded for Rh2FeGa and Rh2FeIn, respectively, is consistent with the expectation that the main group element's atomic size has an inverse relationship with the Debye temperature. Therefore, indium with the larger atomic size has a lesser Debye temperature. Both compounds obey the Dulong-Petit limit at temperatures between 400 K and 500 K. The specific heat capacity at constant volume 𝐶𝜐 of 96.5 𝐽 𝑚𝑜𝑙−1𝐾−1 and 98 𝐽 𝑚𝑜𝑙−1𝐾 −1 for Rh2FeIn and Rh2FeGa alloys suggests thermodynamic stability of the compounds at moderate temperatures.
Keywords: Density functional theory; Density functional perturbation theory; Half-Heusler compounds; Mechanical Properties; Thermodynamic properties.
We report the lattice dynamics and thermodynamic properties of ScXSb (X = Ni, Pd, Pt) half Heusler compounds. Calculations for the structural and electronic properties were performed based on the Perdew-Burke-Ernzerhof-generalized gradient approximation density functional theory. We used the linear response density functional perturbation theory for computations addressing the elastic property, lattice dynamics, and thermodynamic properties. Results for the equilibrium lattice parameter are in reasonable agreement with reports in the existing literature. The electronic band structure behavior and bandgap agree with relevant results in research. The elastic parameters and phonon dispersions establish the mechanical stability of the compounds. Deductions from the tone of the mode-Grüneisen parameter, specific heat capacity at constant pressure and volume, and thermal expansion favor ScNiSb as the most promising material for thermal conductivity at high temperatures in the three compounds studied. The three compounds obey the Dulong-Petit law at high temperatures. Results for the Dulong-Petit limit is consistent with expectations for solid materials at high temperatures.
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