Solid Solute Regularity of La Atom in α-Fe Supercell by First-principles

The structure stability, elastic property and electronic structure of α-FT supercell with La atom were investigated by first-principles, in which, generalized gradient approximation (GGA) with the Perdew Burke Ernzerhof (PBE) was used as exchange-correlation functional. α-Fe supercells with La atom include α-Fe supercell with La atom in octahedral interstitial solid solute (La-OISS), that with La atom in tetrahedral interstitial solid solute (La-TISS) and that with La atom in substitutional solid solute (La-SSS). The results show that the La-SSS α-Fe supercell is more stable than La-OISS one. The resistance to volume change, reversible deformation and stiffness of La-OISS α-Fe supercell are stronger than those of La-SSS one. Moreover, the degrees of anisotropy and ionization in La-SSS α-Fe supercell are both stronger than those in La-OISS one. The bonding strength between La atom and Fe atom in La-SSS α-FT supercell is larger than that in La-OISS one.