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- Title
Theoretical Study of Structural, Magnetic, Elastic, Phonon, and Thermodynamic Properties of Heusler Alloys Fe<sub>2</sub>CrX (X = Al, Ga).
- Authors
Paudel, Ramesh; Zhu, Jingchuan
- Abstract
First-principle calculations based on generalized gradient approximation and quasi-harmonic Debye model were executed to analyze the structural, magnetic, elastic, phonon, and thermodynamic properties of Fe2CrX (X = Al, Ga) Heusler alloys. The computed lattice parameters concurred well with available experimental and theoretical data. The calculated elastic constants reveal that the Fe2CrAl is brittle and Fe2CrGa is ductile. The phonon dispersion relation of Fe2CrX (X = Al, Ga) are calculated using finite displacement method with a cutoff radius of 5 Å. We likewise explored the thermodynamic properties by utilizing quasi-harmonic Debye model in which bulk modulus, heat capacity, Debye temperature, Grüneisen parameter, and thermal expansion coefficient are resolved at 0-30 Gpa pressure and 0-900 K temperature from the non-equilibrium Gibbs functions.
- Subjects
HEUSLER alloys; DENSITY functional theory; ELASTIC properties of metals; MAGNETIC properties of metals; THERMODYNAMICS; PHONONS
- Publication
Journal of Superconductivity & Novel Magnetism, 2018, Vol 31, Issue 6, p1791
- ISSN
1557-1939
- Publication type
Article
- DOI
10.1007/s10948-017-4397-6