Calculations of structural, elastic, electronic, magnetic and phonon properties of FeNiMnAl by the first principles
- Central Research and Practice Laboratory (AHİLAB), Ahi Evran University, 40100 Kırşehir (Turkey)
- Department of Physics, Faculty of Science, Gazi University, 06500 Ankara (Turkey)
The electronic, elastic and dynamical properties of the quaternary alloy FeNiMnAl have been investigated using a pseudopotential plane wave method within the generalized gradient approximation (GGA). We determined the lattice parameters and the bulk modulus B. In addition, the elastic properties such as elastic constans (C{sub 11}, C{sub 12} and C{sub 44}), the shear modulus G, the young modulus E, the poisson's ratio σ and the B/G ratio are also given. The FeNiMnAl Heusler alloy exhibit a ferromagnetic half-metallic behavior with the total magnetic moment of 4.02 μ{sub B}. The phonon dispersion of FeNiMnAl has been performed using the density functional theory and the direct method with 2×2×2 supercell.
- OSTI ID:
- 22307925
- Journal Information:
- AIP Conference Proceedings, Vol. 1618, Issue 1; Conference: ICCMSE 2014: International conference on computational methods in science and engineering 2014, Athens (Greece), 4-7 Apr 2014; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALUMINIUM ALLOYS
APPROXIMATIONS
DENSITY FUNCTIONAL METHOD
ELASTICITY
FERROMAGNETISM
HEUSLER ALLOYS
IRON ALLOYS
LATTICE PARAMETERS
MAGNETIC MOMENTS
MANGANESE ALLOYS
NICKEL ALLOYS
PHONONS
POTENTIALS
QUATERNARY ALLOY SYSTEMS
SHEAR PROPERTIES
WAVE PROPAGATION
YOUNG MODULUS