We have investigated the structural, mechanical, electronic, and thermodynamic properties of AlFe 2 B 2 , FeB, AlB 2 and Al 2 Fe using first-principles calculations. The elastic constants imply the elastic stabilities of these structures.... more
We have investigated the structural, mechanical, electronic, and thermodynamic properties of AlFe 2 B 2 , FeB, AlB 2 and Al 2 Fe 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 Fed , 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 AlB 2 + 8FeB + 2Al 2 Fe → 5AlFe 2 B 2. Our study provides insights on structure stabilities and might be helpful in the material design and fabrication of Al-Fe-B compounds.
