孔洞和孪晶界对银纳米线形变行为联合影响的分子动力学模拟

引用本文: 汪秀秀, 赵健伟, 余刚. 孔洞和孪晶界对银纳米线形变行为联合影响的分子动力学模拟[J]. 物理化学学报, 2017, 33(9): 1773-1780. doi: 10.3866/PKU.WHXB201705087 shu

Citation: WANG Xiu-Xiu, ZHAO Jian-Wei, YU Gang. Combined Effects of the Hole and Twin Boundary on the Deformation of Ag Nanowires: a Molecular Dynamics Simulation Study[J]. Acta Physico-Chimica Sinica, 2017, 33(9): 1773-1780. doi: 10.3866/PKU.WHXB201705087 shu

孔洞和孪晶界对银纳米线形变行为联合影响的分子动力学模拟

1.
湖南大学化学生物传感与计量学国家重点实验室, 化学化工学院, 长沙 410082;
2.
嘉兴学院材料与纺织工程学院, 浙江嘉兴 314001
基金项目:
国家自然科学基金（51271074）资助

摘要: 在分子动力学模拟的基础上，系统地研究了银纳米线在单轴拉伸条件下的塑性形变。本文研究了不同孔径大小的[111]晶向的孪晶纳米线的力学性能。研究发现，孔洞的存在对弹性形变阶段没有影响。孪晶界上的孔洞在塑性形变阶段主要有两个作用。在初始塑性形变阶段，当孔洞的尺寸较小时，主要是作为位错源产生新的位错；随着孔洞尺寸的增大，主要作用变为阻碍位错滑移。在塑性形变的后期，孔洞的两个作用相辅相成，但随着孔洞尺寸的增大，孔洞作为位错源产生位错的作用变得显著，最终导致纳米线的塑性减弱。

关键词:

English

Combined Effects of the Hole and Twin Boundary on the Deformation of Ag Nanowires: a Molecular Dynamics Simulation Study

1.
State Key Laboratory of Chemo/Biosensing and Chemometrics, College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, P. R. China;
2.
College of Material and Textile Engineering, Jiaxing University, Jiaxing 314001, ZhejiangProvince, P. R. China
Received Date: 16 March 2017
Revised Date: 27 April 2017
Available Online: 08 May 2017
Fund Project:
The project was supported by the National Natural Science Foundation of China (51271074).

Abstract: Based on molecular dynamics simulations, the plastic deformation of silver nanowires under uniaxial tension has been studied systematically. In this paper, the mechanical properties of [111]-oriented twin nanowires with different hole sizes have been studied. The existence of holes has no effect on the elastic deformation stage. The hole on the twin boundary has two main roles in the plastic deformation stage. During the initial stages of plastic deformation, the main function of the hole is to produce new dislocations as dislocation sources at small hole sizes.Upon increasing the hole size, the main effect changes to stop dislocation slip. During the late stages of plastic deformation, the two functions of the hole complement each other, upon increasing the hole size, the function of the hole as dislocation sources becomes obvious, leading to weakening of the plasticity of the nanowires.

Key words:

1. [1]
  (1) Wan, Q.; Li, Q. H.; Chen, Y. J.; Wang, T. H.; He, X. L.; Li, J. P.; Lin,C. L. Appl. Phys. Lett. 2004, 84, 3654. doi: 10.1063/1.1738932
2. [2]
  (2) Liu, H. Q.; Kameoka, J.; Czaplewski, D. A.; Craighead, H. G. Nano Lett. 2004, 4, 671. doi: 10.1021/nl049826f
3. [3]
  (3) Melosh, N. A.; Boukai, A.; Diana, F.; Gerardot, B.; Badolato, A.; Petroff, P. M.; Heath, J. R. Science 2003, 300, 112.doi: 10.1126/science.1081940
4. [4]
  (4) Husain, A.; Hone, J.; Postma, H. W. C.; Huang, X. M. H.; Drake,T.; Barbic, M.; Scherer, A.; Roukes, M. L. Appl. Phys. Lett. 2003, 83,1240. doi: 10.1063/1.1601311
5. [5]
  (5) Park, H. S.; Cai, W.; Espinosa, H. D.; Huang, H. C. MRS Bull. 2009,34, 178. doi: 10.1557/mrs2009.49
6. [6]
  (6) Lieber, C. M.; Wang, Z. L. MRS Bull. 2007, 32, 99.doi: 10.1557/mrs2007.41
7. [7]
  (7) Alexandrov, A. S.; Kabanov, V. V. Phys. Rev. Lett. 2005, 95,076601. doi: 10.1103/PhysRevLett.95.076601
8. [8]
  (8) Xia, Y. N.; Yang, P. D.; Sun, Y. G.; Wu, Y. Y.; Mayers, B.; Gates, B.; Yin, Y. D.; Kim, F.; Yan, Y. Q. Adv Mater.2003, 15, 353. doi: 10.1002/chin.200322236
9. [9]
  (9) Liang, H. Y.; Upmanyu, M.; Huang, H. C. Phys. Rev. B 2005, 71, 241403. doi: 10.1103/ PhysRevB.71.241403
10. [10]
  (10) Diao, J.; Gall, K.; Dunn, M. L. J. Mech. Phys. Solids. 2004, 52,1935. doi: 10.1016/j.jmps.2004.03.009
11. [11]
  (11) Rodrigues, V.; Fuhrer, T.; Ugarte, D. Phys. Rev. Lett. 2000, 85,4124. doi: 10.1103/PhysRevLett.85.4124
12. [12]
  (12) Rego, L.G.C.; Rocha, A.R.; Rodrigues, V.; Ugarte, D. Phys. Rev. B 2002, 67, 106. doi: 10.1103/ PhysRevB.67.045412
13. [13]
  (13) Kondo, Y.; Takayanagi, K. Phys. Rev. Lett. 1997, 79, 3455.doi: 10.1103/PhysRevLett.79.3455
14. [14]
  (14) Wen, Y. H.; Zhang, Y.; Wang, Q.; Zheng, J. C.; Zhu, Z. Z.Comput. Mater. Sci. 2010, 48, 513.doi: 10.1016/j.commatsci.2010.02.015
15. [15]
  (15) Algra, R. E.; Verheijen, M. A.; Borgstrom, M. T.; Feiner, L.F.; Immink, G.; Enckevort, W. J. P.; Vlieg, E.; Bakkers, E. P.A. M. Nature 2008, 456, 369. doi: 10.1038/nature07570
16. [16]
  (16) Johansson, J.; Karlsson, L. S.; Svensson, C. P. T.; Martensson,T.; Wacaser, B. A.; Deppert, K.; Samuelson, L.; Seifert, W.Nat. Mater. 2006, 5, 574. doi: 10.1038/nmat1677
17. [17]
  (17) Wang, D. H.; Wang, D. Q.; Hao, Y. J.; Jin, G. Q.; Guo, X. Y.; Tu, K. N. Nanotechnology 2008, 19, 215602.doi: 10.1088/0957-4484/19/21/215602
18. [18]
  (18) Shim, H. W.; Zhang, Y.; Huang, H. J. Appl. Phys. 2008, 104,10257. doi: 10.1063/1.2979716
19. [19]
  (19) Sansoz, F.; Deng, C. Appl. Phys. Lett. 2008, 93, 086101.doi: 10.1063/1.2970029
20. [20]
  (20) Wu, B.; Heidelberg, A.; Boland, J. J.; Sader, J. E.; Sun, X. M.; Li, Y. D. Nano Lett. 2006, 6, 468. doi: 10.1021/nl052427f
21. [21]
  (21) Sangid, M. D.; Ezaz, T.; Sehitoglu, H. Acta Mater. 2011, 59,283. doi: 10.1016/j.actamat.2010.09.032
22. [22]
  (22) Bernardi, M.; Raja, S. N.; Lim, S. K. Nanotechnology 2010, 21,285607. doi: 10.1088/0957-4484/21/28/285607
23. [23]
  (23) Wen, Y. H.; Huang, R.; Zhu, Z. Z.; Wang, Q. Comput. Mater. Sci. 2012, 55, 205. doi: 10.1016/j.commatsci.2011.11.020
24. [24]
  (24) Zhang, J. J.; Xu, F. D.; Yan, Y. D.; Sun, T. Chin. Sci. Bull.2013, 58, 684. doi: 10.1007/s11434-012-5575-3
25. [25]
  (25) Lu, K.; Lu, L.; Suresh, S. Science. 2009, 324, 349.doi: 10.1126/science.1159610
26. [26]
  (26) Lu, L.; Sui, M. L.; Lu, K. Science. 2000, 287, 1463.doi: 10.1126/science.287.5457.1463
27. [27]
  (27) Lu, L.; Chen, X.; Huang, X.; Lu, K. Science 2009, 323, 607.doi: 10.1126/science.1167641
28. [28]
  (28) Lu, L.; Shen, Y. F.; Chen, X. H.; Qian, L. H.; Lu, KScience 2004, 304, 422. doi: 10.1126/science.1092905
29. [29]
  (29) McDowell, M. T.; Leach, A. M.; Gaill, K. Nano. Lett. 2008, 8,3613. doi: 10.1021/nl801526c
30. [30]
  (30) Guo, X.; Xia, Y. Z. Acta Mater. 2011, 59, 2350.doi: 10.1016/j.actamat.2010.06.047
31. [31]
  (31) Kulkarni, Y.; Asaro, R. J. Acta Mater. 2009, 57, 4835.doi: 10.1016/j.actamat.2009.12.031
32. [32]
  (32) Zhang, Y. F.; Huang, H. C.; Atluri, S. N. CMES-Comp Model. Eng. Sci. 2008, 35, 215. doi: 10.3970/cmes.2008.035.215
33. [33]
  (33) Ding, F.; Li, H.; Wang, J. L.; Shen, W. F.; Wang, G. H.J. Phys. Condens. Matter. 2002, 14, 113.doi: 10.1088/0953-8984/14/1/310
34. [34]
  (34) Cao, A. J.; Wei, Y. G.; Mao, S. X. Appl. Phys. Lett. 2007, 90,151909. doi: 10.1063/1.2721367
35. [35]
  (35) Deng, C.; Sansoz, F. Nano Lett. 2009, 9, 1517.doi: 10.1021/nl803553b
36. [36]
  (36) Deng, C.; Sansoz, F. ACS Nano 2009, 3, 3001.doi: 10.1021/nn900668p
37. [37]
  (37) Wu, H. A.; Liu, G. R.; Wang, J. S. Model. Simul. Mater. Sci. Eng. 2004, 12, 225. doi: 10.1088/0965-0393/12/2/004
38. [38]
  (38) Heino, P.; Hakkinen, H.; Kaski, K. Phys. Rev. B 1998, 58, 641.doi: 10.1103/PhysRevB.58.641
39. [39]
  (39) Meyers, M. A.; Aimone, C. T. Prog. Mater. Sci. 1983, 28, 1.doi: 10.1016/0079-6425(83)90003-8
40. [40]
  (40) Kohlhoff, S.; Gumbsch, P.; Fischmeister, H. F. Philosophical Magazine A 1991, 64, 851.doi: 10.1080/01418619108213953
41. [41]
  (41) Fischmeister, H. F.; Exner, H. E.; Poech, M.H.; Kohlhoff, S.; Gumbsch, P.; Schmauder, S.; Sigl, L. S.; Spiegler, R.Zeitschrift Fur Metallkunde 1989, 80, 839. (42) Silva, E. Z.; Novaes, F. D.; Silva, A. J. R.; Fazzio, A.Phys.Rev. B 2004, 37, 115411. doi: 10.1103/PhysRevB.69.115411
42. [42]
  (43) Zhao, J. W.; Yin, X.; Liang, S.; Liu, Y. H.; Wang, D. X.; Deng, S. Y.; Hou, J. Chem. Res. Chin. Univ. 2008, 24, 367.doi: 10.1016/S1005-9040(08)60077-X
43. [43]
  (44) Wang, D. X.; Zhao, J. W.; Hu, S.; Yin, X.; Liang, S.; Liu, Y.H.; Deng, S. Y. Nano Lett. 2007, 7, 1208.doi: 10.1021/nl0629512
44. [44]
  (45) Liu, Y. H.; Zhao, J. W.; Wang, F. Y. Phys. Rev. B 2009, 80,115417. doi: 10.1103//PhysRevB.80.115417
45. [45]
  (46) Wang, F. Y.; Gao, Y. J.; Zhu, T. M.; Zhao, J. W.Nanoscale 2011, 3, 1624. doi: 10.1039/CONR00797H
46. [46]
  (47) Liu, Y. H.; Wang, F. Y.; Zhao, J. W.; Jiang, L. Y.; Kiguchi,M.; Murakoshi, K. Phys. Chem. Chem. Phys. 2009, 11, 6514.doi: 10.1039/B902795E
47. [47]
  (48) Johnson, R. A. Phys. Rev. B 1988, 37, 3924.doi: 10.1103/PhysRevB.37.3924
48. [48]
  (49) Johnson, R. A. Phys. Rev. B 1988, 37, 6121.doi: 10.1103/PhysRevB.37.6121
49. [49]
  (50) Johnson, R. A. Phys. Rev. B 1989, 39, 12554.doi: 10.1103/PhysRevB.39.12554.
50. [50]
  (51) Kelchner, C. L.; Plimpton, S. J.; Hamilton, J. C. Phys. Rev. B 1998, 58, 11085. doi: 10.1103/PhysRevB.58.11085.
51. [51]
  (52) Wu, H. A. Eur. J. Mech. 2006, 25, 370.doi: 10.1016/j.euromechsol.2005.11.008
52. [52]
  (53) Gao, Y. J.; Sun, Y. L.; Yang, X. B.; Sun, Q.; Zhao, J. W.; Molecular Simulation 2015, 41, 1546.doi: 10.1080/08927022.2014.999238

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

孔洞和孪晶界对银纳米线形变行为联合影响的分子动力学模拟

English

Combined Effects of the Hole and Twin Boundary on the Deformation of Ag Nanowires: a Molecular Dynamics Simulation Study

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

孔洞和孪晶界对银纳米线形变行为联合影响的分子动力学模拟

English

Combined Effects of the Hole and Twin Boundary on the Deformation of Ag Nanowires: a Molecular Dynamics Simulation Study

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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