Electronic structure and magnetism on FeSiAl alloy: A DFT study

CARDOSO SCHWINDT, VIRGINIA; SANDOVAL, MARIO; ARDENGHI, SEBASTIAN; BECHTHOLD, PABLO; E. GONZÁLEZ; JASEN, PAULA

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2015 vol. 389 p. 73 - 76

0304-8853

Density functional theory (DFT) calculation has been performed to study the electronic structure and chemical bonding in a FeSiAl alloy. These calculations are useful to understand the magnetic properties of this alloy. Our results show that the mean magnetic moment of Fe atoms decrease due to the crystal structure and the effect of Si and Al. Depending on the environment one Fe (Fe1) increase its magnetic moment about 14.3% while the other (Fe2) decrease a 25.9% (comparing with pure bcc Fe). All metal-metal overlap interactions are bonding and slightly weaker than that found in the bcc Fe structure. The electronic structure (DOS) shows an important hybridization Fe, Si and Al atoms, thus making asymmetric the PDOS with a very slightly polarization of Al and Si atoms. The band structure reveals a stabilization of Fe, Si and Al band with respect to their subnets. Our study explains the importance of crystal structure in determining the magnetic properties of the alloys. FeSiAl is a good candidate as a material for Electromagnetic interference shielding combining low price and good mechanical and magnetic properties.