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B掺入Cu∑5晶界间隙位性质的第一性原理研究

孟凡顺 赵星 李久会

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B掺入Cu∑5晶界间隙位性质的第一性原理研究

孟凡顺, 赵星, 李久会

The first-principles study on properties of B-doped at interstitial site of Cu∑5 grain boundary

Meng Fan-Shun, Zhao Xing, Li Jiu-Hui
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  • 本文采用第一性原理方法对清洁Cu∑5晶界与有B掺杂 到间隙位的Cu∑5晶界进 行了拉伸和压缩的模拟研究. 结果分析表明, Cu∑ 5晶界结合因B的掺入得到加强. 清洁Cu∑5晶界处因有较大空隙而存在电子密度低的区域, 晶界结合相对较弱, 在拉伸过程中晶界从其界面处开始断裂. 有B掺杂在间隙位的Cu∑5晶界电子由Cu向Cu-B间积聚, 晶界结合相对较强, 拉伸时晶界从其近邻原子层开始断裂. 在形变小于20%的压缩过程中, B的掺入未对晶界产生明显影响.
    The uniaxial tensile and compression tests of the Cu∑ 5 grain boundary (GB) with and without segregated interstitial boron have been performed using first principles method based on density functional theory. Results show that boron enhances the cohesion of Cu∑5 GB and improves the mechanical property of Cu significantly. The clean boundary has lower density of valence electrons than perfect lattices and will be the point for fracture to start under sufficiently high tensile stress. The Cu∑5 GB with segregated boron has strengthened the cohesion across the boundary because of the strong B-Cu bond. Charge accumulated to Cu-B decreases slightly the strength of neighboring Cu-Cu bonds, which will be the weak point for fracture to initiate. The ultimate tensile stress is enlarged by the addition of boron. There is no significant effects occurring within 20% of the compression strain due to B-doping.
    • 基金项目: 国家重点基础研究发展计划(批准号: 2011CB606403) 资助的课题.
    • Funds: Project supported by the National Basic Research Program of China (Grant No. 2011CB606403).
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  • [1]

    Liu L H, Zhang Y, L G H, Deng S H, Wang T M 2008 Acta Phys. Sin. 57 4428 (in Chinese) [刘利花, 张颖, 吕广宏, 邓胜华, 王天民 2008 物理学报 57 4428]

    [2]

    Zhang S J, Kontsevoi O Y, Freeman A J, Olson G B 2010 Phys. Rev. B 82 224107

    [3]

    Tian Z X, Yan J X, Xiao W, Geng W T 2009 Phys. Rev. B 79 144114

    [4]

    Yang R, Wang Y M, Ye H Q, Wang C Y 2001 J. Phys.: Condens. Matter 13 4485

    [5]

    Wang R Z, Xu L C, Yan H, Kohyama M 2012 Acta Phys. Sin. 61 026801 (in Chinese) [王如志, 徐利春, 严辉, 香山正宪 2012 物理学报 61 026801]

    [6]

    Lozovoi A Y, Paxton A T 2008 Phys. Rev. B 77 165413

    [7]

    Ogata S, Li J, Yip S 2002 Science 298 807

    [8]

    Lu L, Chen X, Huang X, Lu K 2009 Science 323 607

    [9]

    Geng W T, Freeman A J, Wu R, Olson G B 2000 Phys. Rev. B 62 6208

    [10]

    Geng W T, Freeman A J, Olson G B 2001 Phys. Rev. B 32 165415

    [11]

    Schweinfest R, Paxton A T, Finns M W 2004 Nature 432 1008

    [12]

    Geng W T, Freeman A J, Olson G B 2006 Materials Transactions 47 2113

    [13]

    Wu R, Freeman A J, Olson G B 1994 Science 265 376

    [14]

    Geng W T, Freeman A J, Wu R, Geller C B, Raynolds J E 1999 Phys. Rev. B 60 7149

    [15]

    Rice J R, Wang J S 1989 Mater. Sci. Eng. A 107 23

    [16]

    Ittermann B, Ackermann H, Stockmann H J, Ergezinger K H, Heemeier M, Kroll F, Mai F, Marbach K, Peters D, Sulzer G 1996 Phys. Rev. Lett. 77 4784

    [17]

    Stockmann H J, Ergezinger K H, Fullgerbe M, Ittermann B, Kroll F, Peters D 2001 Phys. Rev. B 64 224301

    [18]

    Yuasa M, Mabuchi M 2010 J. Phys.: Condens. Matt. 22 505705

    [19]

    Yuasa M, Mabuchi M 2010 Phys. Rev. B 82 094108

    [20]

    Zhang Y, Lu G H, Kohyama M, Wang T M 2009 Modelling Simul. Mater. Sci. Eng. 17 015003

    [21]

    Zhang L, Shu X L, Jin S, Zhang Y, Lu G H 2010 J. Phys.: Condens. Matt. 22 375401

    [22]

    Janisch R, Ahmed N, Hartmaier A 2010 Phys. Rev. B 81 184108

    [23]

    Yamaguchi M, Nishiyama Y, Kaburaki H 2007 Phys. Rev. B 76 035418

    [24]

    Kronberg M L, Wilson F H 1949 Trans. Am. Inst. Min. Metall. Pet. Eng. 185 501

    [25]

    Sorensen M R, Mishin Y, Voter A F 2000 Phys. Rev. B 62 3658

    [26]

    Duscher G, Chisholm M F, Alber U, Rhle M 2004 Nat. Mater. 3 621

    [27]

    Yamaguchi M, Shiga M, Kaburaki H 2005 Science 307 393

    [28]

    Chen Z Z, Wang C Y 2005 J. Phys.: Condens. Matter 17 6645

    [29]

    Kresse G, Hafner J 1993 Phys. Rev. B 47 558

    [30]

    Kresse G, Furthmller J Phys. Rev. B 54 11169

    [31]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [32]

    Zhao Y, Truhlar D G 2004 J. Phys. Chem. A 108 6908

    [33]

    Wong B M 2009 J. Comput. Chem. 30 51

    [34]

    Lozovoi A Y, Paxton A T, Finns M W 2006 Phys. Rev. B 74 155416

    [35]

    Kittel 1996 Introduction to solid state physics (New York: John Wiley and Sons Inc.)

    [36]

    Tyson W R, Miller W A 1977 Surf. Sci 62 267

    [37]

    Cheng Y, Jin Z H, Zhang Y W, Gao H 2010 Acta. Mater. 58 2293

    [38]

    Alber U, Mllejans H, Rhle M 1999 Acta. Mater. 47 4047

    [39]

    Ballo P, Slugen V 2005 Comp. Mater. Sci. 33 491

    [40]

    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 物理学报 55 2901]

    [41]

    Lu G H, Deng S H, Wang T M, Kohyama M, Yamamoto R 2004 Phys. Rev. B 69 134106

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出版历程
  • 收稿日期:  2013-01-14
  • 修回日期:  2013-01-28
  • 刊出日期:  2013-06-05

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