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| Solid Solute Regularity of La Atom in ��-Fe Supercell by First-principles |
| Cai-xia WANG1,Jian YANG1,2,Sha LIU1,Xiao-lei XING1,Ji-bo WANG1,Xue-jun REN3,Qing-xiang YANG1 |
1. State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004,Hebei, China
2. School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China
3. School of Engineering, Liverpool John Moores University, Liverpool L3 3AF, UK |
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Abstract The structure stability, elastic property and electronic structure of ��-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. ��-Fe supercells with La atom include ��-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 ��-Fe supercell is more stable than La-OISS one. The resistance to volume change, reversible deformation and stiffness of La-OISS ��-Fe supercell are stronger than those of La-SSS one. Moreover, the degrees of anisotropy and ionization in La-SSS ��-Fe supercell are both stronger than those in La-OISS one. The bonding strength between La atom and Fe atom in La-SSS ��-Fe supercell is larger than that in La-OISS one.
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Received: 28 December 2015
Published: 04 November 2016
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Corresponding Authors:
YANG Qingxiang
E-mail: qxyang@ysu.edu.cn
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2016, Vol. 23 
