Theoretical Study of Structural, Magnetic, Elastic, Phonon, and Thermodynamic Properties of Heusler Alloys Fe 2 Cr X ( X = Al, Ga)
作者： Ramesh Paudel , Jingchuan Zhu
DOI: 10.1007/S10948-017-4397-6
关键词:
摘要: First-principle calculations based on generalized gradient approximation and quasi-harmonic Debye model were executed to analyze the structural, magnetic, elastic, phonon, thermodynamic properties of Fe2CrX (X = Al, Ga) Heusler alloys. The computed lattice parameters concurred well with available experimental theoretical data. calculated elastic constants reveal that Fe2CrAl is brittle Fe2CrGa ductile. phonon dispersion relation are using finite displacement method a cutoff radius 5 A. We likewise explored by utilizing in which bulk modulus, heat capacity, temperature, Gruneisen parameter, thermal expansion coefficient resolved at 0–30 Gpa pressure 0–900 K temperature from non-equilibrium Gibbs functions.
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