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The -Fe 3[110] (112) symmetrical tilt grain boundary model is established by the coincidence site lattice theory. First-principles plane wave ultrasoft pseudopotential method based on the density functional theory is used to calculate the La occupying tendency in -Fe. The results show that La elements tend to be located at grain boundary in the -Fe since the impurity formation energy keeps lowest. On this basis, the electronic structure of La doped in -Fe grain boundary is also calculated. The results indicate that the charges in the system are redistributed to provide more electrons for the grain boundary bonding when the La occupies -Fe grain boundary. Meanwhile, Fe atoms obtain more electrons, and the La doped region combination has the ion-tendency toward strengthening the interaction between La atom and Fe atoms in the adjacent boundary region, and the Fe atom bonds in the grain boundaries and on both sides of the grain boundary also strengthen, which is the reason why the mechanical properties change from the energy point of view. Moreover, La addition also makes the atomic density of states on the grain boundary move to the left, reduce the total energy of the system, and make the grain boundary more stable.
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Keywords:
- La /
- -Fe /
- grain boundaries /
- first-principles
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[1] Ji J W 2001 Rare Earth 22 7 (in Chinese) [戢景文 2001 稀土 22 7]
[2] Warren M, Garrison J, James L M 2005 Mater. Sci. Eng. A 55 299
[3] [4] Wang L M, Lin Q, Yue L J 2008 J. Alloys. Compd. 451 534
[5] [6] Garces J, Gonzalez R, Vajda P 2009 Phys. Rev. B 79 054113
[7] [8] Seletskaia T, Osetsky Y, Stoller R E 2008 Phys. Rev. B 78 134103
[9] [10] Segall M D, Philip Lindan J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. Condens. Matter. 14 2717
[11] [12] [13] Zhou H B, Jin S, Zhang Y, Lu G H 2011 Prog. Nat. Sci.: Mater. 21 240
[14] He X F, Terentyev D, Yang W 2011 At. Energy Sci. Tech. 45 902 (in Chinese) [贺新福, D. Terentyev, 杨文 2011 原子能科学技术 45 902]
[15] [16] [17] Liu G L, Li R D 2004 Acta Phys. Sin. 53 3482 (in Chinese) [刘贵立, 李荣德 2004 53 3482]
[18] Zhang Y, L G H, Deng S H, Wang T M 2006 Acta Phys. Sin. 55 2901 (in Chinese) [张颖, 吕广宏, 邓胜华, 王天民 2006 55 2901]
[19] [20] [21] Masatake Y, Motoyuki S, Hideo K 2005 Science 307 393
[22] Shang J X, Zhao D L, Wang C Y 2003 Sci. China E 33 19 (in Chinese) [尚家香, 赵栋梁, 王崇愚 2003 中国科学E辑 33 19]
[23] [24] Chen S Y, Liu C S 1998 J. At. Mol. Phys. 15 347 (in Chinese) [陈岁元, 刘常升 1998 原子与分子 15 347]
[25] [26] [27] Wan W J, Yao R H, Geng K W 2011 Acta Phys. Sin. 60 067103 (in Chinese) [万文坚, 姚若河, 耿魁伟 2011 60 067103]
[28] [29] Meng Z H, Li J B, Guo Y Q, Wang Y 2012 Acta Phys. Sin. 61 107101 (in Chinese) [孟振华, 李俊斌, 郭永权, 王义 2012 61 107101]
[30] [31] Mao P L, Yu B, Liu Z, Wang F, Ju Y 2013 J. Mag. Alloy 1 256
[32] Becquart C S, Domain C 2011 Metall. Mater. Trans. A 42 852
[33] [34] Niu L, Wang X Z, Zhu J Q, Gao W 2013 Chin. Phys. B 22 017101
[35] [36] [37] Gou H Y, Gao F M, Zhang J W, Li Z P 2011 Chin. Phys. B 20 016201
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