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According to the first principles methods, we theoretically study the mechanical properties of He doped AlΣ3 grain boundary (GB). Our results show that He has the lowest formation energy 2.942 eV in GB and low segregation energy 0.085 eV from bulk to GB. Under the extending tensile, the clean GB has a theoretical strength of 8.95 GPa, and the crack appears first from the GB. While, after the He doping, the tensile strength reduces to 7.14 GPa, and one flat effect is present in the curve of strain-stress. By analyzing the variation of the bond-length and the charge distribution, we believe that He-induced reduction of tensile strength is probably ascribed to the weaker interaction between He and Al atoms as well as the weakening Al-Al bonds, owing to the charge screening by full-shell electron structure of He.
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Keywords:
- He /
- grain boundary /
- first-principle method /
- mechanics property
[1] Zinkle S J 2005 Phys. Plas. 12 058101
[2] Raineri V, Coffa S, Szilagyi E, Gyulai J, Rimini E 2000 Phys. Rev. B 61 937
[3] Usmar S G, Wright R N 1992 Phys. Rev. B 46 69
[4] Katoh Y, Ando M, Kohyama A 2003 J. Nucl. Mater. 323 251
[5] Yamamoto N, Chuto T, Murase Y 2004 J. Nucl. Mater. 329 993
[6] Yang L, Zu X T, Xiao H Y 2006 Appl. Phys. Lett. 88 091915
[7] Birtcher R C, Donnelly S C, Templier C 1994 Phys. Rev. B 50 764
[8] Clinton De W, Siclen Van, Wright R N, Usmar S G 1992Phys. Rev. Lett. 68 3892
[9] Chu-Chun Fu, Willaime F 2005 Phhys. Rev. B 72 064117
[10] Yang L, Zu X T, Wang X Y, Liu K Z 2008 J. of University of Electronic Science and Technology of China 37 558 (in Chinese) [杨 莉、祖小涛、王小英、刘柯钊、王治国 2008 电子科技大学学报 37 558]
[11] Wang H Y, Zhu W J, Song Z F, Liu S J, Chen X R, He H L 2008 Acta Phys. Sin. 57 3703 (in Chinese) [王海燕、祝文军、 宋振飞、刘绍军、陈向荣、贺红亮 2008 57 3703] 〖12] Gao F, Heinisch H, Kurtz R J 2006 J. Nuclear Mater. 351 133
[12] Trinkaus H 1985 J. Nucl. Mater. 133 105
[13] Benny Glam, Shalom Eliezer, Daniel Moreno, Dan Eliezer, 2009 J. Nuclear. Mater. 392 413
[14] Izui K, Hoiou K, Furuno S, Kino T 1984 J. Electron Microscopy 33 381
[15] Chen J, Rulis P, Ouyang L, Misra A, Ching WY 2005 Phys. Rev. Lett. 95 256103
[16] Chen J, Ouyang L, Ching W Y 2005 Acta Mater 53 4111
[17] Zhang Y, Lü G H, Deng S H, Wang T M 2006 Acta Phys. Sin. 55 2902 (in Chinese) [张 颖、吕广宏、邓胜华、王天民 2006 55 2902]
[18] Nielsen O H, Martin R M 1985 Phys. Rev. B 32 3780
[19] Patile S K R, Khare S V, Tuttle B R, Bording J K, Kodambaka S 2006 Phys. Rev. B 73 104118
[20] Hyland R W, Stiffler J R 1991 Scipta Metall. Mater. 25 473
[21] Pugh S F 1954 Philos. Mag. 45 823
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[1] Zinkle S J 2005 Phys. Plas. 12 058101
[2] Raineri V, Coffa S, Szilagyi E, Gyulai J, Rimini E 2000 Phys. Rev. B 61 937
[3] Usmar S G, Wright R N 1992 Phys. Rev. B 46 69
[4] Katoh Y, Ando M, Kohyama A 2003 J. Nucl. Mater. 323 251
[5] Yamamoto N, Chuto T, Murase Y 2004 J. Nucl. Mater. 329 993
[6] Yang L, Zu X T, Xiao H Y 2006 Appl. Phys. Lett. 88 091915
[7] Birtcher R C, Donnelly S C, Templier C 1994 Phys. Rev. B 50 764
[8] Clinton De W, Siclen Van, Wright R N, Usmar S G 1992Phys. Rev. Lett. 68 3892
[9] Chu-Chun Fu, Willaime F 2005 Phhys. Rev. B 72 064117
[10] Yang L, Zu X T, Wang X Y, Liu K Z 2008 J. of University of Electronic Science and Technology of China 37 558 (in Chinese) [杨 莉、祖小涛、王小英、刘柯钊、王治国 2008 电子科技大学学报 37 558]
[11] Wang H Y, Zhu W J, Song Z F, Liu S J, Chen X R, He H L 2008 Acta Phys. Sin. 57 3703 (in Chinese) [王海燕、祝文军、 宋振飞、刘绍军、陈向荣、贺红亮 2008 57 3703] 〖12] Gao F, Heinisch H, Kurtz R J 2006 J. Nuclear Mater. 351 133
[12] Trinkaus H 1985 J. Nucl. Mater. 133 105
[13] Benny Glam, Shalom Eliezer, Daniel Moreno, Dan Eliezer, 2009 J. Nuclear. Mater. 392 413
[14] Izui K, Hoiou K, Furuno S, Kino T 1984 J. Electron Microscopy 33 381
[15] Chen J, Rulis P, Ouyang L, Misra A, Ching WY 2005 Phys. Rev. Lett. 95 256103
[16] Chen J, Ouyang L, Ching W Y 2005 Acta Mater 53 4111
[17] Zhang Y, Lü G H, Deng S H, Wang T M 2006 Acta Phys. Sin. 55 2902 (in Chinese) [张 颖、吕广宏、邓胜华、王天民 2006 55 2902]
[18] Nielsen O H, Martin R M 1985 Phys. Rev. B 32 3780
[19] Patile S K R, Khare S V, Tuttle B R, Bording J K, Kodambaka S 2006 Phys. Rev. B 73 104118
[20] Hyland R W, Stiffler J R 1991 Scipta Metall. Mater. 25 473
[21] Pugh S F 1954 Philos. Mag. 45 823
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