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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.
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Keywords:
- first principles /
- Cu∑ 5 grain boundary /
- boron-doped /
- tensile and compression tests
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[6] Lozovoi A Y, Paxton A T 2008 Phys. Rev. B 77 165413
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[8] Lu L, Chen X, Huang X, Lu K 2009 Science 323 607
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[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
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[20] Zhang Y, Lu G H, Kohyama M, Wang T M 2009 Modelling Simul. Mater. Sci. Eng. 17 015003
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[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 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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[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 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 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 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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