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

作　　者：Cai-xia WANG Jian YANG Sha LIU Xiao-lei XING Ji-bo WANG Xue-jun REN Qing-xiang YANG 

机构地区：[1]State Key Laboratory of Metastable Materials Science and Technology,Yanshan University [2]School of Materials Science and Engineering,University of Science and Technology Beijing [3]School of Engineering,Liverpool John Moores University

出　　处：《Journal of Iron and Steel Research International》2016年第11期1213-1218,共6页

基　　金：Item Sponsored by National Natural Science Foundation of China(51271163,51471148)

摘　　要：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.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.

关 键 词：La atom a-Fe supercell solid solution FIRST-PRINCIPLES bonding strength 

分 类 号：TG141[一般工业技术—材料科学与工程]