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By the first-principles calculations based on the density functional theory, the tensile strength of Al metal with dislocations of twist grain boundaries (GBs) is predicted from its electronic structure to its essential mechanical properties. The results show that the theoretical tensile strength for Al twist GB is about 8.73GPa and it is less than that for Al glide GB(9.5GPa) (Phys. Rev. B 75, 174101 (2007)). However, its fracture strain for Al twist GB is 24% and 16% more than that for Al glide GB. It suggests that the mechanical properties of the metal can be greatly improved by experimentally modulating its defect or dislocation. Furthermore, the physics of the fracture of Al twist GB is analyzed by the distributions of charge density and the changes of bond length, and it is found that the facture appears in the GB. Our theoretical predictions can play an important role in guiding the improvement of mechanical properties and structural designs for Al metal.
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Keywords:
- grain boundary dislocation /
- Al /
- tensile strength /
- first-principles calculations
[1] Lu G H, Deng S H, Wang T M, Kohyama M, Yamamoto R 2004 Phys. Rev. B 69 134106
[2] Roundy D, Krenn C R, Cohen M L, Morris J W 1999 Phys. Rev. Lett. 82 2713
[3] Suzuki A, Lu G H, Itoh A, Kohyama M, Yamamoto R 1999 Mater. Trans. Jim. 40 1193
[4] Lu G H, Suzuki A, Ito A, Kohyama M, Yamamoto R 2003 Mater. Trans. 44 337
[5] Lu G H, Kohyama M, Yamamoto R 2003 Phil. Mag. Lett. 83 159
[6] Lu G H, Suzuki A, Ito A, Kohyama M, Yamamoto R 2001 Phil. Mag. Lett. 81 757
[7] Lu G H, Kohyama M, Yamamoto R 2001 Mater. Trans. 42 2238
[8] Lu G H, Suzuki A, Ito A, Kohyama M, Yamamoto R 2000 Model. Sim. Mater. Sci. Eng. 8 727
[9] Zhang Y, Lu G H, Kohyama M, Wang T M 2009 Model. Sim. Mater. Sci. Eng. 17 015003
[10] Zhang Y, Lu G H, Hu X L, Wang T M, Kohyama M, Yamamoto R 2007 J. Phys.-Conden. Matt. 19 456225
[11] Zhang Y, Lu G H, Deng S H, Wang T M, Xu H B, Kohyama M 2007 Phys. Rev. B 75 174101
[12] Nagasako N, Jahn, aacute, tek M, Asahi R, Hafner J 2010 Phys. Rev. B 81 094108
[13] Chen J, Xu Y N, Rulis P, Ouyang L Z, Ching W Y 2005 Acta Mater. 53 403
[14] Liu Y L, Zhang Y, Hong R J, Lu G H 2009 Chin. Phys. B 18 1923
[15] Tian Z X, Yan J X, Xiao W, Geng W T 2009 Phys. Rev. B 79 144114
[16] Liu Y L, Zhou H B, Zhang Y, Jin S, Lu G H 2009 Nucl. Instr. Meth. Phys. Res. B 267 3193
[17] Zhou H B, Zhang Y, Liu Y L, Kohyama M, Yin P G, Lu G H 2009 J. Phys.-Conden. Matt. 21 175407
[18] Hu X L, Zhang Y, Lu G H, Wang T M 2009 J. Phys.-Conden. Matt. 21 025402
[19] Liu X M, You X C, Liu Z L, Nie J F, Zhuang Z 2009 Acta Phys. Sin. 58 1849(in Chinese)[刘小明, 由小川, 柳占立, 聂君峰, 庄苗 2009 58 1849]
[20] Xu L Z, Liu Y L, Zhou H B, Liu L H, Zhang Y, Lu G H 2009 J. Phys.-Conden. Matt. 21 495402
[21] Zhang Y, Lü 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]
[22] Wang R Z, Kohyama M, Tanaka S, Tamura T, Ishibashi S 2009 Mater. Trans. 50 11
[23] Hafner J 2008 J . Comp. Chem. 29 2044
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[1] Lu G H, Deng S H, Wang T M, Kohyama M, Yamamoto R 2004 Phys. Rev. B 69 134106
[2] Roundy D, Krenn C R, Cohen M L, Morris J W 1999 Phys. Rev. Lett. 82 2713
[3] Suzuki A, Lu G H, Itoh A, Kohyama M, Yamamoto R 1999 Mater. Trans. Jim. 40 1193
[4] Lu G H, Suzuki A, Ito A, Kohyama M, Yamamoto R 2003 Mater. Trans. 44 337
[5] Lu G H, Kohyama M, Yamamoto R 2003 Phil. Mag. Lett. 83 159
[6] Lu G H, Suzuki A, Ito A, Kohyama M, Yamamoto R 2001 Phil. Mag. Lett. 81 757
[7] Lu G H, Kohyama M, Yamamoto R 2001 Mater. Trans. 42 2238
[8] Lu G H, Suzuki A, Ito A, Kohyama M, Yamamoto R 2000 Model. Sim. Mater. Sci. Eng. 8 727
[9] Zhang Y, Lu G H, Kohyama M, Wang T M 2009 Model. Sim. Mater. Sci. Eng. 17 015003
[10] Zhang Y, Lu G H, Hu X L, Wang T M, Kohyama M, Yamamoto R 2007 J. Phys.-Conden. Matt. 19 456225
[11] Zhang Y, Lu G H, Deng S H, Wang T M, Xu H B, Kohyama M 2007 Phys. Rev. B 75 174101
[12] Nagasako N, Jahn, aacute, tek M, Asahi R, Hafner J 2010 Phys. Rev. B 81 094108
[13] Chen J, Xu Y N, Rulis P, Ouyang L Z, Ching W Y 2005 Acta Mater. 53 403
[14] Liu Y L, Zhang Y, Hong R J, Lu G H 2009 Chin. Phys. B 18 1923
[15] Tian Z X, Yan J X, Xiao W, Geng W T 2009 Phys. Rev. B 79 144114
[16] Liu Y L, Zhou H B, Zhang Y, Jin S, Lu G H 2009 Nucl. Instr. Meth. Phys. Res. B 267 3193
[17] Zhou H B, Zhang Y, Liu Y L, Kohyama M, Yin P G, Lu G H 2009 J. Phys.-Conden. Matt. 21 175407
[18] Hu X L, Zhang Y, Lu G H, Wang T M 2009 J. Phys.-Conden. Matt. 21 025402
[19] Liu X M, You X C, Liu Z L, Nie J F, Zhuang Z 2009 Acta Phys. Sin. 58 1849(in Chinese)[刘小明, 由小川, 柳占立, 聂君峰, 庄苗 2009 58 1849]
[20] Xu L Z, Liu Y L, Zhou H B, Liu L H, Zhang Y, Lu G H 2009 J. Phys.-Conden. Matt. 21 495402
[21] Zhang Y, Lü 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]
[22] Wang R Z, Kohyama M, Tanaka S, Tamura T, Ishibashi S 2009 Mater. Trans. 50 11
[23] Hafner J 2008 J . Comp. Chem. 29 2044
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