Calculations of Structural, Elastic, Electronic, Magnetic and Phonon Properties of FeNiMnAl by the First Principles


Ugur Ş. , Iyigor A.

International Conference of Computational Methods in Sciences and Engineering 2014 (ICCMSE), Athens, Yunanistan, 4 - 07 Nisan 2014, cilt.1618, ss.186-189 identifier

  • Cilt numarası: 1618
  • Doi Numarası: 10.1063/1.4897712
  • Basıldığı Şehir: Athens
  • Basıldığı Ülke: Yunanistan
  • Sayfa Sayıları: ss.186-189

Özet

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-11, C-12 and C-44), the shear modulus G, the young modulus E, the poisson's ratio sigma 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 mu(B). The phonon dispersion of FeNiMnAl has been performed using the density functional theory and the direct method with 2x2x2 supercell.