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The structure stability,elastic property and electronic structure ofα-Fe 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 includeα-Fe supercell with La atom in octahedral interstitial solid solute(La-OISS),that with La atom in tetrahedral interstitial solid solute(LaTISS)and that with La atom in substitutional solid solute(La-SSS).The results show that the La-SSSα-Fe supercell is more stable than La-OISS one.The resistance to volume change,reversible deformation and stiffness of La-OISSα-Fe supercell are stronger than those of La-SSS one.Moreover,the degrees of anisotropy and ionization in La-SSSα-Fe supercell are both stronger than those in La-OISS one.The bonding strength between La atom and Fe atom in La-SSSα-Fe supercell is larger than that in La-OISS one.
The structure stability, elastic property and electronic structure of α-Fe 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 atoms include α-Fe supercell with La atoms in octahedral interstitial solid solute (La-OISS), that with La atoms in tetrahedral interstitial solid solute (LaTISS) 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-SSSα-Fe supercell are both stronger than those in La-OISS one. The bonding strength between La atom and Fe atom in La-SSSα-Fe supercell is larger than that in La-OISS one.