Volume 6, Issue 2, April 2017, Page: 7-10
The Study on the Structure of Pure Iron Under A High Pressure of 100GPa
Lei Feng, North China University of Science and Technology Metallurgy and Energy College, Tangshan, China; North China University of Science and Technology Qian'an College, Tangshan, China
Fei Wang, Institute of Power Source & Ecomaterials Science, Hebei University of Technology, Tianjin, China
Wufeng Jiang, North China University of Science and Technology Qian'an College, Tangshan, China
Chen Chen, North China University of Science and Technology Metallurgy and Energy College, Tangshan, China
Yuzhu Zhang, North China University of Science and Technology Qian'an College, Tangshan, China
Jingbo Ren, North China University of Science and Technology Metallurgy and Energy College, Tangshan, China
Zhenguo Wang, North China University of Science and Technology Metallurgy and Energy College, Tangshan, China
Received: Mar. 8, 2017;       Accepted: Mar. 16, 2017;       Published: Apr. 2, 2017
DOI: 10.11648/j.am.20170602.11      View  654      Downloads  75
Abstract
Using a new crystal structure prediction software CALYPSO (Crystal Structure Analysis by Particle Swarm Optimization), a new phase F222 of pure iron was obtained in a high pressure of 100GPa, which is different to δ-Fe, γ-Fe, α-Fe, the structure is a orthogonal structure, with this structure, the element Fe has the lattice parameters a=1.8459, b=10.6604, c=3.7637, α=β=γ=90°. The electric structures of the element Fe with F222 structure have also been studied, and the results of density of states revealed that the element Fe is a non-magnet.
Keywords
Structure, Pure Iron, Band Structure, CALYPSO, Phase
To cite this article
Lei Feng, Fei Wang, Wufeng Jiang, Chen Chen, Yuzhu Zhang, Jingbo Ren, Zhenguo Wang, The Study on the Structure of Pure Iron Under A High Pressure of 100GPa, Advances in Materials. Vol. 6, No. 2, 2017, pp. 7-10. doi: 10.11648/j.am.20170602.11
Copyright
Copyright © 2017 Authors retain the copyright of this article.
This article is an open access article distributed under the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Reference
[1]
Basinski, Z. s., Hume-rothery, W., Sutton, A. l. Proceedings of the Royal Society of London, Series A: Mathematical and Physical Sciences 76 (1955) 229.
[2]
Bassett, W. a., Takahashi, T., Hokwang, Mao. Isothermal com pression of the alloys of iron up to 300 kbar at room temperature: Iron-nickel alloys. Journal of Physics and Chemistry of Solids, 25 (1964).
[3]
Yanchao Wang, Jian Lv, Li Zhu and Yanming Ma, Phys. Rev. B. 82, (2010), 094116.
[4]
Yanchao Wang, Maosheng Miao, Jian Lv, Li Zhu, Ketao Yin, Hanyu Liu, and Yanming Ma, J. Chem. Phys. 137, (2012), 224108.
[5]
Shaohua Lu, Yanchao Wang, Hanyu Liu, Maosheng Miao and Yanming Ma, Nat. Commun. 5, (2014), 3666.
[6]
Yanchao Wang, Jian Lv, Li Zhu, Shaohua Lu, Ketao Yin, Quan Li, Hui Wang, Lijun Zhang and Yanming Ma, J. Phys.: Condens. Matter. 27, (2015), 203203.
[7]
Hui Wang, Yanchao Wang, Jian Lv, Quan Li, Lijun Zhang, Yan ming Ma, Comp. Mater. Sci. 112, (2016), 406.
[8]
Yanchao Wang and Yanming Ma, J. Chem. Phys. 140, (2014), 040901.
[9]
Chuanxun Su, Jian Lv, Quan Li, Hui Wang, Lijun Zhang, Yanchao Wang and Yanming Ma, J. Phys-Condens. Mat. (2017).
[10]
Pengyue Gao, Qunchao Tong, Jian Lv, Yanchao Wang and Yanming Ma, Comput. Phys. Commun. 213, (2016), 40.
[11]
J. Kennedy and R. Eberhart, IEEE. Piscataway. NJ. (1995), 1942.
[12]
P. Hohenberg and W. Kohn, Phys. Rev. 136, (1964), B864
[13]
E. Wimmer, H. Krakauer, M. Weinert and A. J. Freeman, Phys. Rev. B. 24, (1981), 864.
[14]
M. Weinert, E. Wimmer and A. J. Freeman, Phys. Rev. B. 26, (1982), 4571.
[15]
J. P. Perdew, J. A. Chevary, S. H. Vosko, A. Jackson, M. R. Pederson and C. Fiolhais, Phys. Rev. B. 46, 6671 (1992).
Browse journals by subject