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Simulations of the size effect on the elastic properties and the inherent mechanism of metallic nanowire

Yang Xi-Yuan Quan Jun

Simulations of the size effect on the elastic properties and the inherent mechanism of metallic nanowire

Yang Xi-Yuan, Quan Jun
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  • In this paper molecular dynamics (MD) method and the modified analytical embedded atom model (MAEAM) are used to investigate the size effect on the elastic properties of Ni, Al and V nanowires and the role the free surface plays. For convenience of comparison, the elastic properties of these corresponding perfect bulk materials are also studied. Results obtained indicate that the calculated values of the elastic properties of these perfect materials are in good agreement with those previously given theoretical and experimental ones. But the calculated bulk moduli of the nanowires, which are lower than those of the prefect materials, increase exponentially with increasing size of the nanowire and are nearly close to a constant (180.20 GPa for the Ni nanowire, 83.98 GPa for the Al nanowire and 162.48 GPa for the V nanowire). Meanwhile, the surface energy of the nanowire decreases exponentially with the increase of its size and reaches a minimal value (1.84 J·m-2 for the Ni nanowire, 0.77 J·m-2 for the Al nanowire, and 1.71 J·m-2 for the V nanowire), which is consistent with the corresponding bulk material. And the critical value of the size, which has a distinct effect on the elastic properties and the surface energy, is about 5.0 nm for all nanowires. On this basis, the free surface dependence of the elastic properties of these metallic nanowires and the inherent mechanisms are further discussed by exploring the size effect on the surface energies of Ni, Al and V nanowires and their distribution characteristics, showing that the free surface plays a more and more important role in the diminution of the elastic properties of nanowires as the size decreases. The mode of the surface impacting on the elastic properties of nanowire is described as follows:The surface first reduces the compressional stress of the internal core region of nanowires and then the reduced compressional stress results further in the decrease in the elastic properties of nanowires.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11304276, 11147152), and the Talent Project of Lingnan Normal University (Grant No. ZL1405).
    [1]

    Iijima S, Qin L C, Hong B H, Bae S C, Youn S Y, Kim K S 2002 Science 296 611

    [2]

    Arivalagan K, Ravichandran S, Rangasamy K 2011 Int. J. Chem. Tech. Res. 3 534

    [3]

    Zhang J Y, Liang X, Zhang P, Wu K, Liu G, Sun J 2014 Acta Mater. 66 302

    [4]

    Ouyang G, Wang C X, Yang G W 2009 Chem. Rev. 109 4221

    [5]

    Zheng X P, Cao Y P, Li B, Feng X Q, Wang G F 2010 Nanotechnology 21 205702

    [6]

    Sadeghian H, Goosen J F L, Bossche A, Van Keulen F 2009 Appl. Phys. Lett. 94 231908

    [7]

    Asthana A, Momeni K, Prasad A, Yap Y K, Yassar R S 2011 Nanotechnology 22 265712

    [8]

    Yao H Y, Yun G H, Fan W L 2013 Chin. Phys. B 22 106201

    [9]

    Peng C, Ganesan Y W, Lu Y, Lou J 2012 J. Appl. Phys. 111 063524

    [10]

    Wang Y J, Gao G J, Ogata S 2013 Appl. Phys. Lett. 102 041902

    [11]

    Yu Q, Qi L, Chen K, Mishra R K, Li J, Minor A M 2012 Nano Lett. 12 887

    [12]

    Chen L Y, Richter G, Sullivan J P, Gianola D S 2012 Phys. Rev. Lett. 109 125503

    [13]

    Hu W Y, Masahiro F. 2002 Modelling Simul. Mater. Sci. Eng. 10 707

    [14]

    Nosé S 1984 J. Chem. Phys. 81 511

    [15]

    Hoover W G 1985 Phys. Rev. A 31 1695

    [16]

    Swope W C, Anderson H C, Berens P H, Wilson K R 1982 J. Chem. Phys. 76 637

    [17]

    Wang S Q, Ye H Q 2003 J. Phys. :Condens. Matt. 15 5307

    [18]

    Cagin T, John R R 1988 Phys. Rev. B 38 7940

    [19]

    Mishin Y 2004 Acta Mater. 52 1451

    [20]

    Simmons G, Wang H 1977 Single crystal elastic constants and calculated aggregate properties (Cambridge MA:MIT Press) pp7-12

    [21]

    Li X Q, Zhang H L, Lu S, Johnsson B, Vitos L 2012 Phys. Rev. B 86 014105

    [22]

    Li X Q, Zhang C, Zhao J J, Johnsson B 2011 Comp. Mater. Sci. 50 2727

    [23]

    Mehl M J, Papaconstantopoulos D A 1996 Phys. Rev. B 54 4519

    [24]

    Söderlind P, Eriksson O, Wills J M, Boring A M 1993 Phys. Rev. B 48 5844

    [25]

    Bolef D I, Smith R E, Miller J G 1972 Phys. Rev. B 3 4100

    [26]

    Sun C Q 2003 Prog. Mater. Sci. 48 521

    [27]

    Jing G Y, Duan H L, Sun X M, Zhang Z S, Xu J, Li Y D, Wang J X, Yu D P 2006 Phys. Rev. B 73 235409

    [28]

    Kumar K S, Swygenhoven H V, Suresh S 2003 Acta Mater. 51 5743

    [29]

    Liu S S, Wen Y H, Zhu Z Z 2008 Chin. Phys. B 17 2621

    [30]

    Mehl M J, Osburn J E, Papaconstantopoulos D A, Klein B M 1990 Phys. Rev. B 41 10311

    [31]

    Foiles S M, Baskes M I, Daw M S 1986 Phys. Rev. B 33 7983

    [32]

    Wang B, Zhang J M, Lu Y D, Gan X Y, Yin B X, Xu K W 2011 Acta Phys. Sin. 60 016601 (in Chinese) [王博, 张建民, 路彦冬, 甘秀英, 殷保祥, 徐可为 2011 物理学报 60 016601]

    [33]

    Zhang B W, Hu W Y, Shu X L 2003 Theory of Embedded Atom Method and Its Application to Materials Science-Atomic Scale Materials Design Theory (Changsha:Hunan University press) pp18-25 (in Chinese) [张邦维, 胡望宇, 舒小林 2003 嵌入原子方法理论及其在材料科学中的应用--原子尺度材料设计理论 (长沙:湖南大学出版社) 第18-25页]

    [34]

    Bozzolo G, Ferrante J, Noebe R D, Good B, Honecy F S, Abel P 1999 Comp. Mater. Sci. 15 169

    [35]

    de Boer F R, Room R, Mattens W C M, Miedema A R, Niessen A K 1988 Cohesion in metals:Transition Metal Alloys (North-Holland:Amsterdam) pp1-45

    [36]

    Kumikov V K, Khokonov Kh B 1983 J. Appl. Phys. 54 1346

    [37]

    Tyson W R, Miller W A 1977 Surf. Sci. 62 267

    [38]

    Finnis M W, Sinclair J E 1984 Phil. Mag. A 50 45

    [39]

    Guellil A M, Adams J B 1992 J. Mater. Res. 7 639

    [40]

    Zhang F Y, Teng Y Y, Zhang M X, Zhu S L 2005 Corr. Sci. Prot Tech. 17 47 (in Chinese) [张芳英, 腾英元, 张美霞, 朱圣龙 2005 腐蚀科学与防护技术 17 47]

    [41]

    Rodriguez A M, Bozzolo G, Ferrante J 1993 Surf. Sci. 289 100

    [42]

    Mutasa B, Farkas D 1998 Surf. Sci. 415 312

    [43]

    Ouyang G, Li X L, Tan X, Yang G W 2006 Appl. Phys. Lett. 89 031904

    [44]

    Huang W J, Sun R, Tao J, Menard L D, Nuzzo J M, Zuo J M 2008 Nat. Mater. 7 308

    [45]

    Wen Y H, Shao G F, Zhu Z Z 2008 Acta Phys. Sin. 57 1013 (in Chinese) [文玉华, 邵桂芳, 朱梓忠 2008 物理学报 57 1013]

    [46]

    Phillpot S R, Wolf D, Glieter H 1995 J. Appl. Phys. 78 847

    [47]

    Yang X Y, Xiao S F, Hu W Y 2013 J. Appl. Phys. 114 094303

  • [1]

    Iijima S, Qin L C, Hong B H, Bae S C, Youn S Y, Kim K S 2002 Science 296 611

    [2]

    Arivalagan K, Ravichandran S, Rangasamy K 2011 Int. J. Chem. Tech. Res. 3 534

    [3]

    Zhang J Y, Liang X, Zhang P, Wu K, Liu G, Sun J 2014 Acta Mater. 66 302

    [4]

    Ouyang G, Wang C X, Yang G W 2009 Chem. Rev. 109 4221

    [5]

    Zheng X P, Cao Y P, Li B, Feng X Q, Wang G F 2010 Nanotechnology 21 205702

    [6]

    Sadeghian H, Goosen J F L, Bossche A, Van Keulen F 2009 Appl. Phys. Lett. 94 231908

    [7]

    Asthana A, Momeni K, Prasad A, Yap Y K, Yassar R S 2011 Nanotechnology 22 265712

    [8]

    Yao H Y, Yun G H, Fan W L 2013 Chin. Phys. B 22 106201

    [9]

    Peng C, Ganesan Y W, Lu Y, Lou J 2012 J. Appl. Phys. 111 063524

    [10]

    Wang Y J, Gao G J, Ogata S 2013 Appl. Phys. Lett. 102 041902

    [11]

    Yu Q, Qi L, Chen K, Mishra R K, Li J, Minor A M 2012 Nano Lett. 12 887

    [12]

    Chen L Y, Richter G, Sullivan J P, Gianola D S 2012 Phys. Rev. Lett. 109 125503

    [13]

    Hu W Y, Masahiro F. 2002 Modelling Simul. Mater. Sci. Eng. 10 707

    [14]

    Nosé S 1984 J. Chem. Phys. 81 511

    [15]

    Hoover W G 1985 Phys. Rev. A 31 1695

    [16]

    Swope W C, Anderson H C, Berens P H, Wilson K R 1982 J. Chem. Phys. 76 637

    [17]

    Wang S Q, Ye H Q 2003 J. Phys. :Condens. Matt. 15 5307

    [18]

    Cagin T, John R R 1988 Phys. Rev. B 38 7940

    [19]

    Mishin Y 2004 Acta Mater. 52 1451

    [20]

    Simmons G, Wang H 1977 Single crystal elastic constants and calculated aggregate properties (Cambridge MA:MIT Press) pp7-12

    [21]

    Li X Q, Zhang H L, Lu S, Johnsson B, Vitos L 2012 Phys. Rev. B 86 014105

    [22]

    Li X Q, Zhang C, Zhao J J, Johnsson B 2011 Comp. Mater. Sci. 50 2727

    [23]

    Mehl M J, Papaconstantopoulos D A 1996 Phys. Rev. B 54 4519

    [24]

    Söderlind P, Eriksson O, Wills J M, Boring A M 1993 Phys. Rev. B 48 5844

    [25]

    Bolef D I, Smith R E, Miller J G 1972 Phys. Rev. B 3 4100

    [26]

    Sun C Q 2003 Prog. Mater. Sci. 48 521

    [27]

    Jing G Y, Duan H L, Sun X M, Zhang Z S, Xu J, Li Y D, Wang J X, Yu D P 2006 Phys. Rev. B 73 235409

    [28]

    Kumar K S, Swygenhoven H V, Suresh S 2003 Acta Mater. 51 5743

    [29]

    Liu S S, Wen Y H, Zhu Z Z 2008 Chin. Phys. B 17 2621

    [30]

    Mehl M J, Osburn J E, Papaconstantopoulos D A, Klein B M 1990 Phys. Rev. B 41 10311

    [31]

    Foiles S M, Baskes M I, Daw M S 1986 Phys. Rev. B 33 7983

    [32]

    Wang B, Zhang J M, Lu Y D, Gan X Y, Yin B X, Xu K W 2011 Acta Phys. Sin. 60 016601 (in Chinese) [王博, 张建民, 路彦冬, 甘秀英, 殷保祥, 徐可为 2011 物理学报 60 016601]

    [33]

    Zhang B W, Hu W Y, Shu X L 2003 Theory of Embedded Atom Method and Its Application to Materials Science-Atomic Scale Materials Design Theory (Changsha:Hunan University press) pp18-25 (in Chinese) [张邦维, 胡望宇, 舒小林 2003 嵌入原子方法理论及其在材料科学中的应用--原子尺度材料设计理论 (长沙:湖南大学出版社) 第18-25页]

    [34]

    Bozzolo G, Ferrante J, Noebe R D, Good B, Honecy F S, Abel P 1999 Comp. Mater. Sci. 15 169

    [35]

    de Boer F R, Room R, Mattens W C M, Miedema A R, Niessen A K 1988 Cohesion in metals:Transition Metal Alloys (North-Holland:Amsterdam) pp1-45

    [36]

    Kumikov V K, Khokonov Kh B 1983 J. Appl. Phys. 54 1346

    [37]

    Tyson W R, Miller W A 1977 Surf. Sci. 62 267

    [38]

    Finnis M W, Sinclair J E 1984 Phil. Mag. A 50 45

    [39]

    Guellil A M, Adams J B 1992 J. Mater. Res. 7 639

    [40]

    Zhang F Y, Teng Y Y, Zhang M X, Zhu S L 2005 Corr. Sci. Prot Tech. 17 47 (in Chinese) [张芳英, 腾英元, 张美霞, 朱圣龙 2005 腐蚀科学与防护技术 17 47]

    [41]

    Rodriguez A M, Bozzolo G, Ferrante J 1993 Surf. Sci. 289 100

    [42]

    Mutasa B, Farkas D 1998 Surf. Sci. 415 312

    [43]

    Ouyang G, Li X L, Tan X, Yang G W 2006 Appl. Phys. Lett. 89 031904

    [44]

    Huang W J, Sun R, Tao J, Menard L D, Nuzzo J M, Zuo J M 2008 Nat. Mater. 7 308

    [45]

    Wen Y H, Shao G F, Zhu Z Z 2008 Acta Phys. Sin. 57 1013 (in Chinese) [文玉华, 邵桂芳, 朱梓忠 2008 物理学报 57 1013]

    [46]

    Phillpot S R, Wolf D, Glieter H 1995 J. Appl. Phys. 78 847

    [47]

    Yang X Y, Xiao S F, Hu W Y 2013 J. Appl. Phys. 114 094303

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  • Received Date:  13 November 2014
  • Accepted Date:  31 December 2014
  • Published Online:  05 June 2015

Simulations of the size effect on the elastic properties and the inherent mechanism of metallic nanowire

  • 1. Physics Science and Technology School, Lingnan Normal University, Zhanjiang 524048, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant Nos. 11304276, 11147152), and the Talent Project of Lingnan Normal University (Grant No. ZL1405).

Abstract: In this paper molecular dynamics (MD) method and the modified analytical embedded atom model (MAEAM) are used to investigate the size effect on the elastic properties of Ni, Al and V nanowires and the role the free surface plays. For convenience of comparison, the elastic properties of these corresponding perfect bulk materials are also studied. Results obtained indicate that the calculated values of the elastic properties of these perfect materials are in good agreement with those previously given theoretical and experimental ones. But the calculated bulk moduli of the nanowires, which are lower than those of the prefect materials, increase exponentially with increasing size of the nanowire and are nearly close to a constant (180.20 GPa for the Ni nanowire, 83.98 GPa for the Al nanowire and 162.48 GPa for the V nanowire). Meanwhile, the surface energy of the nanowire decreases exponentially with the increase of its size and reaches a minimal value (1.84 J·m-2 for the Ni nanowire, 0.77 J·m-2 for the Al nanowire, and 1.71 J·m-2 for the V nanowire), which is consistent with the corresponding bulk material. And the critical value of the size, which has a distinct effect on the elastic properties and the surface energy, is about 5.0 nm for all nanowires. On this basis, the free surface dependence of the elastic properties of these metallic nanowires and the inherent mechanisms are further discussed by exploring the size effect on the surface energies of Ni, Al and V nanowires and their distribution characteristics, showing that the free surface plays a more and more important role in the diminution of the elastic properties of nanowires as the size decreases. The mode of the surface impacting on the elastic properties of nanowire is described as follows:The surface first reduces the compressional stress of the internal core region of nanowires and then the reduced compressional stress results further in the decrease in the elastic properties of nanowires.

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