Search

Article

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

The first principles study on mechanical propertiesof He doped grain boundary of Al

Lin Li-Bin He Jie Chen Jun Wang Xiao-Zhong

The first principles study on mechanical propertiesof He doped grain boundary of Al

Lin Li-Bin, He Jie, Chen Jun, Wang Xiao-Zhong
PDF
Get Citation
  • 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.
    • Funds:
    [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 物理学报 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 物理学报 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

  • [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 物理学报 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 物理学报 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

  • [1] Chen Pi-Heng, Ao Bing-Yun, Li Ju, Li Rong, Shen Liang. Simulation of He behavior in bcc Fe on heating. Acta Physica Sinica, 2009, 58(4): 2605-2611. doi: 10.7498/aps.58.2605
    [2] Zhang Chong-Hong, Yang Yi-Tao, Zhou Li-Hong, Li Bing-Sheng. A study of damage evolution during annealing of helium-implanted magnesium-aluminate spinel. Acta Physica Sinica, 2008, 57(8): 5165-5169. doi: 10.7498/aps.57.5165
    [3] Wang Xue-Fei, Ma Jing-Jie, Jiao Zhao-Yong, Zhang Xian-Zhou. Theoretical studies of electronic, mechanical and thermal properties of Ti3(SnxAl1-x)C2 solid solutions. Acta Physica Sinica, 2016, 65(20): 206201. doi: 10.7498/aps.65.206201
    [4] Zeng Xiao-Bo, Zhu Xiao-Ling, Li De-Hua, Chen Zhong-Jun, Ai Ying-Wei. First-principles calculations of the mechanical properties of IrB and IrB2. Acta Physica Sinica, 2014, 63(15): 153101. doi: 10.7498/aps.63.153101
    [5] Zhang Lin, Wang Shao-Qing, Ye Heng-Qiang. Molecular dynamics study of the structure changes in a high-angle Cu grain boundary by heating and quenching. Acta Physica Sinica, 2004, 53(8): 2497-2502. doi: 10.7498/aps.53.2497
    [6] Wang Hai-Yan, Gao Xue-Yun, Ren Hui-Ping, Zhang Hong-Wei, Tan Hui-Jie. First-principles characterization of lanthanum occupying tendency in -Fe and effect on grain boundaries. Acta Physica Sinica, 2014, 63(14): 148101. doi: 10.7498/aps.63.148101
    [7] Cheng Xin-Lu, Li De-Hua, Zhu Xiao-Ling, Su Wen-Jin. First-principles calculations for the structure and mechanical properties of PtN2. Acta Physica Sinica, 2010, 59(3): 2004-2009. doi: 10.7498/aps.59.2004
    [8] Li De-Hua, Su Wen-Jin, Zhu Xiao-Ling. First-principles calculations for the mechanical properties of BC5. Acta Physica Sinica, 2012, 61(2): 023103. doi: 10.7498/aps.61.023103
    [9] Zhou Liang-Fu, Zhang Jing, He Wen-Hao, Wang Dong, Su Xue, Yang Dong-Yang, Li Yu-Hong. The nucleation and growth of Helium hubbles at grain boundaries of bcc tungsten: a molecular dynamics simulation. Acta Physica Sinica, 2020, 69(4): 046103. doi: 10.7498/aps.69.20191069
    [10] Liu Li-Hua, Zhang Ying, Lü Guang-Hong, Deng Sheng-Hua, Wang Tian-Min. First-principles study of the effects of Sr segregated on Al grain boundary. Acta Physica Sinica, 2008, 57(7): 4428-4433. doi: 10.7498/aps.57.4428
    [11] Wang Qi, Tang Fa-Wei, Hou Chao, Lü Hao, Song Xiao-Yan. First-principles calculations of solute-segreagtion of W-In alloys at grain boundaries. Acta Physica Sinica, 2019, 68(7): 077101. doi: 10.7498/aps.68.20190056
  • Citation:
Metrics
  • Abstract views:  3428
  • PDF Downloads:  848
  • Cited By: 0
Publishing process
  • Received Date:  31 March 2010
  • Accepted Date:  18 October 2010
  • Published Online:  15 July 2011

The first principles study on mechanical propertiesof He doped grain boundary of Al

  • 1. (1)Department of Physics and Key Laboratory for Radiation Physics and Technologyof Ministry of Education, Sichuan University, Chengdu 610064, China; (2)Institute of Applied Physics and Computational Mathematics, Beijing 100083, China; (3)Institute of Applied Physics and Computational Mathematics, Beijing 100083, China;Department of Physics and Key Laboratory for Radiation Physics and Technologyof Ministry of Education, Sichuan University, Chengdu 610064, China

Abstract: 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.

Reference (21)

Catalog

    /

    返回文章
    返回