LAUSR

Abstract We have investigated the structural, mechanical, electronic, and thermodynamic properties of AlFe2B2, FeB, AlB2 and Al2Fe using first-principles calculations. The elastic constants imply the elastic stabilities of these structures. The elastic anisotropy has been depicted by three-dimensional iso-surface of Young’s modulus. The electronic densities of states show that the Fe-d, Al-p and B-p states are hybridized at Fermi level. The phonon dispersion spectra manifest their dynamical stabilities. Furthermore, the free energy suggests the stabilities of these structures in finite temperature range 0–1500 K. Our results suggest the feasibility of the fabrication approach of AlB2 + 8FeB + 2Al2Fe → 5AlFe2B2. Our study provides insights on structure stabilities and might be helpful in the material design and fabrication of Al-Fe-B compounds.