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Title: Calculations of structural, elastic, electronic, magnetic and phonon properties of FeNiMnAl by the first principles

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.
Authors:
 [1] ;  [2]
  1. Central Research and Practice Laboratory (AHİLAB), Ahi Evran University, 40100 Kırşehir (Turkey)
  2. Department of Physics, Faculty of Science, Gazi University, 06500 Ankara (Turkey)
Publication Date:
OSTI Identifier:
22307925
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1618; Journal 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)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, 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