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The atomic and electronic structures of a Cu grain boundary with segregated Zn have been calculated by the first-principles method based on density functional theory and the effect of Zn segregation on Cu grain boundary is also analyzed. Results show that Zn is segregated to the Cu grain boundary in the way of substitution. Both Cu and Zn have the similar bonding characteristic with their neighbors, which are metallic bonds with a little covalentlike component. The Cu grain boundary with segregated Zn has strengthened the cohesion across the boundary slightly as compared with the clean Cu grain boundary because a small amount of charge accumulation is found between Zn and near neighboring Cu atoms due to the segregation of Zn. Grain boundary with segregated Zn would be fractured between Zn and Cu atoms because the d orbit of Zn is much more localized during the tensile test, resultsing in the weakness of Zn–Cu bond.
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Keywords:
- first-principles /
- Cu grain boundary /
- Zn segregation /
- tensile test
[1] Liu L H, Zhang Y, L G H, Deng S H, Wang T M 2006 Acta Phys. Sin. 55 4428 (in Chinese) [刘利花, 张颖, 吕广宏, 邓胜华, 王天民 2006 55 4428]
[2] Flanagan R, Smoluchowski R 1952 J. Appl. Phys. 23 785
[3] Achter M R, Birks L S, Brooks E J 1959 J. Appl. Phys. 30 1825
[4] Abbati I, Braicovich L, Jona P 1978 Phys. Rev. B 18 6615
[5] Zikry M B, Georgy K H 1989 Phys. Stat. Sol. (a) 112 K91
[6] Zikry M B, Georgy K H 1992 Acta Phys. Hung. 72 7
[7] Rice J R, Wang J S 1989 Mater. Sci. Eng. A 107 23
[8] Zhang S J, Kontsevoi O Y, Freeman A J, Olson G B 2011 Acta Mater. 59 6155
[9] Zhang S J, Kontsevoi O Y, Freeman A J, Olson G B 2010 Phys. Rev. B 82 224107
[10] Zhang S J, Kontsevoi O Y, Freeman A J, Olson G B 2011 Phys. Rev. B 84 134104
[11] Zhang S J, Kontsevoi O Y, Freeman A J, Olson G B 2012 Appl. Phys. Lett. 100 231904
[12] Yamaguchi M, Shiga M, Kaburaki H 2005 Science 307 393
[13] Geng W T, Wang J S, Olso G B 2005 Science 309 1677c
[14] Tian Z X, Yan J X, Xiao W, Geng W T 2009 Phys. Rev. B 79 144114
[15] Geng W T, Freeman A J, Olson G B 2006 Mater. Trans. 47 2113
[16] Yuasa M, Mabuchi M 2010 J. Phys.: Condens. Matter 22 505705
[17] Yuasa M, Mabuchi M 2010 Phys. Rev. B 82 094108
[18] Yuasa M, Nishihara D, Mabuchi M, Chino Y 2012 J. Phys.: Condens. Matter 24 085701
[19] L G H, Zhang L 2012 Sci. China: Phys. Mech. Astron. 55 2305
[20] Zhou H B, Jin S, Zhang Y, L G H 2011 Sci. China: Phys. Mech. Astron. 54 2164
[21] Zhang L, Shu X L, Jin S, Zhang Y, L G H 2010 J. Phys.: Condens. Matter 22 375401
[22] Meng F S, Zhao X, Li J H 2013 Acta Phys. Sin. 62 117102 (in Chinese) [孟凡顺, 赵星, 李久会 2013 62 117102]
[23] Li J H, Zhao X, Wang D S, Meng F S 2013 Acta Metal Sin. Eng. Lett. 26 675
[24] Yuasa M, Mabuchi M 2013 Philos. Mag. 93 635
[25] Lejček P, Šob M 2014 J. Mater. Sci. 49 2477
[26] Zhang Y, L G H, Kohyama M, Wang T M 2009 Model. Simul. Mater. Sci. Eng. 17 015003
[27] 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]
[28] Li C X, Dang S H, Wang L P, Zhang C L, Han P D 2014 Chin. Phys. B 23 037102
[29] Zhou H B, Jin S, Zhang Y, Shu X L, Niu L L 2014 Chin. Phys. B 23 056104
[30] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[31] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[32] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[33] McLean D 1957 Grain Boundaries in Metals (London: Oxford University Press)
[34] Yamaguchi M, Nishiyama Y, Kaburaki H 2007 Phys. Rev. B 76 035418
[35] Kohyama M 1999 Philos. Mag. Lett. 79 659
[36] Zhang Y, L G H, Deng S H, Wang T M, Xu H, Kohyama M, Yamamoto R 2007 Phys. Rev. B 75 174101
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[1] Liu L H, Zhang Y, L G H, Deng S H, Wang T M 2006 Acta Phys. Sin. 55 4428 (in Chinese) [刘利花, 张颖, 吕广宏, 邓胜华, 王天民 2006 55 4428]
[2] Flanagan R, Smoluchowski R 1952 J. Appl. Phys. 23 785
[3] Achter M R, Birks L S, Brooks E J 1959 J. Appl. Phys. 30 1825
[4] Abbati I, Braicovich L, Jona P 1978 Phys. Rev. B 18 6615
[5] Zikry M B, Georgy K H 1989 Phys. Stat. Sol. (a) 112 K91
[6] Zikry M B, Georgy K H 1992 Acta Phys. Hung. 72 7
[7] Rice J R, Wang J S 1989 Mater. Sci. Eng. A 107 23
[8] Zhang S J, Kontsevoi O Y, Freeman A J, Olson G B 2011 Acta Mater. 59 6155
[9] Zhang S J, Kontsevoi O Y, Freeman A J, Olson G B 2010 Phys. Rev. B 82 224107
[10] Zhang S J, Kontsevoi O Y, Freeman A J, Olson G B 2011 Phys. Rev. B 84 134104
[11] Zhang S J, Kontsevoi O Y, Freeman A J, Olson G B 2012 Appl. Phys. Lett. 100 231904
[12] Yamaguchi M, Shiga M, Kaburaki H 2005 Science 307 393
[13] Geng W T, Wang J S, Olso G B 2005 Science 309 1677c
[14] Tian Z X, Yan J X, Xiao W, Geng W T 2009 Phys. Rev. B 79 144114
[15] Geng W T, Freeman A J, Olson G B 2006 Mater. Trans. 47 2113
[16] Yuasa M, Mabuchi M 2010 J. Phys.: Condens. Matter 22 505705
[17] Yuasa M, Mabuchi M 2010 Phys. Rev. B 82 094108
[18] Yuasa M, Nishihara D, Mabuchi M, Chino Y 2012 J. Phys.: Condens. Matter 24 085701
[19] L G H, Zhang L 2012 Sci. China: Phys. Mech. Astron. 55 2305
[20] Zhou H B, Jin S, Zhang Y, L G H 2011 Sci. China: Phys. Mech. Astron. 54 2164
[21] Zhang L, Shu X L, Jin S, Zhang Y, L G H 2010 J. Phys.: Condens. Matter 22 375401
[22] Meng F S, Zhao X, Li J H 2013 Acta Phys. Sin. 62 117102 (in Chinese) [孟凡顺, 赵星, 李久会 2013 62 117102]
[23] Li J H, Zhao X, Wang D S, Meng F S 2013 Acta Metal Sin. Eng. Lett. 26 675
[24] Yuasa M, Mabuchi M 2013 Philos. Mag. 93 635
[25] Lejček P, Šob M 2014 J. Mater. Sci. 49 2477
[26] Zhang Y, L G H, Kohyama M, Wang T M 2009 Model. Simul. Mater. Sci. Eng. 17 015003
[27] 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]
[28] Li C X, Dang S H, Wang L P, Zhang C L, Han P D 2014 Chin. Phys. B 23 037102
[29] Zhou H B, Jin S, Zhang Y, Shu X L, Niu L L 2014 Chin. Phys. B 23 056104
[30] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[31] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[32] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[33] McLean D 1957 Grain Boundaries in Metals (London: Oxford University Press)
[34] Yamaguchi M, Nishiyama Y, Kaburaki H 2007 Phys. Rev. B 76 035418
[35] Kohyama M 1999 Philos. Mag. Lett. 79 659
[36] Zhang Y, L G H, Deng S H, Wang T M, Xu H, Kohyama M, Yamamoto R 2007 Phys. Rev. B 75 174101
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