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

• Published in: Journal of iron and steel research, international Vol. 23; no. 11; pp. 1213 - 1218
• Main Authors: WANG, Cai-xia, YANG, Jian, LIU, Sha, XING, Xiao-lei, WANG, Ji-bo, REN, Xue-jun, YANG, Qing-xiang
• Format: Journal Article
• Language: English
• Published: Singapore Elsevier Ltd 01.11.2016; Springer Singapore
• Subjects: Applied and Technical Physics; bonding strength; Engineering; first-principles; La atom; Machines; Manufacturing; Material; Materials Engineering; Materials Science; Metallic Materials; Physical Chemistry; Processes; solid solution; α-Fe supercell; α-Fe supercell; first-principles; bonding strength; La atom; solid solution
• ISSN: 1006-706X; 2210-3988
• DOI: 10.1016/S1006-706X(16)30178-9

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