搜索

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

超细Pt纳米线结构和熔化行为的分子动力学模拟研究

夏冬 王新强

超细Pt纳米线结构和熔化行为的分子动力学模拟研究

夏冬, 王新强
PDF
导出引用
  • 基于EAM原子嵌入势, 对临界尺寸下的自由Pt纳米线的奇异结构和熔化行为进行分子动力学模拟. 模拟结果显示, 超细Pt纳米线的熔点随径向尺寸和结构的不同而发生明显改变; 引入林德曼因子, 令其临界值为0.03, 以此得到对应熔点值大小与通过势能-温度变化曲线找出的一致, 又比较了纳米线各层粒子平均林德曼指数的大小, 对各层纳米结构的热稳定性进行定量标度; 综合分析发现螺旋结构纳米线的熔化从内核开始, 而多边形结构的纳米线的熔化从外壳层开始.
    [1]

    Koh S J A, Lee H P, Lu C, Cheng Q H 2005 Phys. Rev. B 72 085414/1

    [2]

    Zhou J, Jin C, Seol J H, Li X, Shi L 2005 Phys. Rev. B 87 133109/1

    [3]

    Li L, Zhang Y, Yang Y W, Huang X H, Li G H, Zhang L D 2005 Appl. Phys. Lett. 87 031912

    [4]

    Wen Y Y, Zhou F B, Liu R W 2001 Advances In Mechanics 2 47 (in Chinese) [文玉华, 周富倍, 刘日武 2001 力学进展 2 47]

    [5]

    Lieber C 2003 M. MRS Bull 28 486

    [6]

    Kondo Y, Takayanagi K 2000 Science 289 606

    [7]

    Wang B L 2001 M. S. Dissertation (Nanjing: Nanjing University) (in Chinese) [王保林 2001 金属纳米线奇异结构和物理性质的理论研究 硕士学位论文(南京: 南京大学)]

    [8]

    Erts D, Polyakov B, Dalyt B, Morries M A, Ellingboe S, Boland J, Holmes J D 2006 J. Phys. Chem. B 110 820

    [9]

    Zhong F X, Zong R L, Zhu Y F 2009 J. Nanosci. Nanotechnol. 9 2437

    [10]

    Zhang X Y, Zhang L D, Lei Y, Zhao L X, Mao Y Q 2001 J. Mater. Chem. 11 1732

    [11]

    Cai L T, Skulason H, Kushmerick J G, Pollack S K, Naciri J, Shashidhar R, Allara D L, Mallouk T E, Mayer T S 2004 J. Phys. Chem. B 108 2827

    [12]

    Chu S Z, Inoue S, Wada K, Kanke Y, Kurashima K J 2005 Electrochem. Soc. 42 152

    [13]

    Wu B, Heidelberg A, Boland J J 2005 Nat. Mater 4 525

    [14]

    Liu J, Duan J L, Toimil-Molares E, Karim S, Cornelius T W, Dobrev D, Yao H J, Sun Y M, Hou M D, Mo D, Wang Z G, Neumann R 2006 Nanotechnology 17 1922

    [15]

    Erts D, Polyakov B, Dalyt B, Morris M A, Ellingboe S, Boland J, Holmes J D 2006 J. Phys. Chem. B 110 820

    [16]

    Tan L K, Chong A S M, Tang X S E, Gao H 2007 J. Phys. Chem. C 111 4964

    [17]

    Sun S, Yang D, Zhang G, Sacher E, Dodelet J P 2007 Chem. Mater. 19 6376

    [18]

    Liu L, Lee W, Huang Z, Scholz R, Gosele U 2008 Nanotechnology 19 335604

    [19]

    Landman U, Luedtke W D, Burnham N A, Colton R J 1990 Science 248 454

    [20]

    Yanson A I, Yanson I K, van Ruitenbeek J M 2001 Phys. Rev. Lett. 87 216805

    [21]

    Diao J K, Gall K, Dunn M L 2004 J. Mech. Phys. Solids 52 1935

    [22]

    Li H, Pederiva F, Wang G H, Wang B L 2003 Chem. Phys. Lett. 94 381

    [23]

    Gulseren O, Ercolessi F, Tosatti E 1998 Phys. Rev. Lett. 80 3775

    [24]

    Kang J W, Seo J J, Hwang H J 2002 J. Phys.: Condens. Matter 14 2629

    [25]

    Wang B L, Yin S Y, Wang G H, Buldum A, Zhao J J 2001 Phys. Rev. Lett. 86 2046

    [26]

    Wang B L, Wang G H, Zhao J J 2002 Phys. Rev. B 65 235406

    [27]

    Qi Y, Cagin T, Johnson W L, Goddard W A 2001 J. Chem. Phys 115 385

    [28]

    Wang X W, Fei G T, Zheng K, Jin Z, Zhang L D 2006 Appl. Phys. Lett. 88 173114

    [29]

    Hui L, Wang B L, Wang J L, Wang G H 2004 Chem. Phys. Lett. 20 399

    [30]

    Finnis M W, Sinclair J E 1984 Philosophic Magazine A 50 0045

    [31]

    Ackland G J, Vitek V 1990 J. Phys. Rev. B 41 223

    [32]

    Ackland G J, Tichy G, Vitek V 1987 J. Philosophic Magazine A 56 735

    [33]

    Wang B L, Wang G H, Chen X S 2003 Phys. Rev. B 67 193403

    [34]

    Zhang H Y, Gu X, Zhang X H, Ye X, Gong X G 2004 Phys. Lett. A 331 332

    [35]

    Wen Y H, Zhang Y, Zheng J C, Zhu Z Z 2009 J. Phys. Chem. C 113 20611

    [36]

    Zeng Q M, Zhou N G, Zhou T 2008 Chinese Ceramics 44 23 (in Chinese) [曾庆明, 周耐根, 周浪 2008 中国陶瓷 44 23]

    [37]

    Bilalbegovic G 2000 Solid State Commun. 115 73

    [38]

    Pawlow P Z 1909 Phys. Chem. Stoechiom. Verwandtschaftsl 65 545

    [39]

    Peng C X 2009 M. S. Dissertation (Jinan: Jinan University) (in Chinese) [彭传校 2009 镍纳米线的结构及其力学性能 硕士学位论文 (济南: 山东大学)]

    [40]

    Cheng D M 2006 M. S. Dissertation (Chengdu: University of Electronic Science and Technology of China) (in Chinese) [程登木 2006 Ni3Al 纳米材料热力学性质的分子动力学模拟 硕士学位论文 (成都: 电子科技大学)]

    [41]

    Wang B L, Zhao J J, Wang G H 2005 Progress In Physics 25 0317 (in Chinese) [王保林, 赵纪军, 王广厚 2005 物理学进展 25 0317]

    [42]

    Stillinger F H, Wwber T A 1980 Phys. Rev. B 22 3790

    [43]

    Zhou Y Q, Karplus M, Ball K D, Berry R S 2002 J. Chem. Phys. 116 2323

  • [1]

    Koh S J A, Lee H P, Lu C, Cheng Q H 2005 Phys. Rev. B 72 085414/1

    [2]

    Zhou J, Jin C, Seol J H, Li X, Shi L 2005 Phys. Rev. B 87 133109/1

    [3]

    Li L, Zhang Y, Yang Y W, Huang X H, Li G H, Zhang L D 2005 Appl. Phys. Lett. 87 031912

    [4]

    Wen Y Y, Zhou F B, Liu R W 2001 Advances In Mechanics 2 47 (in Chinese) [文玉华, 周富倍, 刘日武 2001 力学进展 2 47]

    [5]

    Lieber C 2003 M. MRS Bull 28 486

    [6]

    Kondo Y, Takayanagi K 2000 Science 289 606

    [7]

    Wang B L 2001 M. S. Dissertation (Nanjing: Nanjing University) (in Chinese) [王保林 2001 金属纳米线奇异结构和物理性质的理论研究 硕士学位论文(南京: 南京大学)]

    [8]

    Erts D, Polyakov B, Dalyt B, Morries M A, Ellingboe S, Boland J, Holmes J D 2006 J. Phys. Chem. B 110 820

    [9]

    Zhong F X, Zong R L, Zhu Y F 2009 J. Nanosci. Nanotechnol. 9 2437

    [10]

    Zhang X Y, Zhang L D, Lei Y, Zhao L X, Mao Y Q 2001 J. Mater. Chem. 11 1732

    [11]

    Cai L T, Skulason H, Kushmerick J G, Pollack S K, Naciri J, Shashidhar R, Allara D L, Mallouk T E, Mayer T S 2004 J. Phys. Chem. B 108 2827

    [12]

    Chu S Z, Inoue S, Wada K, Kanke Y, Kurashima K J 2005 Electrochem. Soc. 42 152

    [13]

    Wu B, Heidelberg A, Boland J J 2005 Nat. Mater 4 525

    [14]

    Liu J, Duan J L, Toimil-Molares E, Karim S, Cornelius T W, Dobrev D, Yao H J, Sun Y M, Hou M D, Mo D, Wang Z G, Neumann R 2006 Nanotechnology 17 1922

    [15]

    Erts D, Polyakov B, Dalyt B, Morris M A, Ellingboe S, Boland J, Holmes J D 2006 J. Phys. Chem. B 110 820

    [16]

    Tan L K, Chong A S M, Tang X S E, Gao H 2007 J. Phys. Chem. C 111 4964

    [17]

    Sun S, Yang D, Zhang G, Sacher E, Dodelet J P 2007 Chem. Mater. 19 6376

    [18]

    Liu L, Lee W, Huang Z, Scholz R, Gosele U 2008 Nanotechnology 19 335604

    [19]

    Landman U, Luedtke W D, Burnham N A, Colton R J 1990 Science 248 454

    [20]

    Yanson A I, Yanson I K, van Ruitenbeek J M 2001 Phys. Rev. Lett. 87 216805

    [21]

    Diao J K, Gall K, Dunn M L 2004 J. Mech. Phys. Solids 52 1935

    [22]

    Li H, Pederiva F, Wang G H, Wang B L 2003 Chem. Phys. Lett. 94 381

    [23]

    Gulseren O, Ercolessi F, Tosatti E 1998 Phys. Rev. Lett. 80 3775

    [24]

    Kang J W, Seo J J, Hwang H J 2002 J. Phys.: Condens. Matter 14 2629

    [25]

    Wang B L, Yin S Y, Wang G H, Buldum A, Zhao J J 2001 Phys. Rev. Lett. 86 2046

    [26]

    Wang B L, Wang G H, Zhao J J 2002 Phys. Rev. B 65 235406

    [27]

    Qi Y, Cagin T, Johnson W L, Goddard W A 2001 J. Chem. Phys 115 385

    [28]

    Wang X W, Fei G T, Zheng K, Jin Z, Zhang L D 2006 Appl. Phys. Lett. 88 173114

    [29]

    Hui L, Wang B L, Wang J L, Wang G H 2004 Chem. Phys. Lett. 20 399

    [30]

    Finnis M W, Sinclair J E 1984 Philosophic Magazine A 50 0045

    [31]

    Ackland G J, Vitek V 1990 J. Phys. Rev. B 41 223

    [32]

    Ackland G J, Tichy G, Vitek V 1987 J. Philosophic Magazine A 56 735

    [33]

    Wang B L, Wang G H, Chen X S 2003 Phys. Rev. B 67 193403

    [34]

    Zhang H Y, Gu X, Zhang X H, Ye X, Gong X G 2004 Phys. Lett. A 331 332

    [35]

    Wen Y H, Zhang Y, Zheng J C, Zhu Z Z 2009 J. Phys. Chem. C 113 20611

    [36]

    Zeng Q M, Zhou N G, Zhou T 2008 Chinese Ceramics 44 23 (in Chinese) [曾庆明, 周耐根, 周浪 2008 中国陶瓷 44 23]

    [37]

    Bilalbegovic G 2000 Solid State Commun. 115 73

    [38]

    Pawlow P Z 1909 Phys. Chem. Stoechiom. Verwandtschaftsl 65 545

    [39]

    Peng C X 2009 M. S. Dissertation (Jinan: Jinan University) (in Chinese) [彭传校 2009 镍纳米线的结构及其力学性能 硕士学位论文 (济南: 山东大学)]

    [40]

    Cheng D M 2006 M. S. Dissertation (Chengdu: University of Electronic Science and Technology of China) (in Chinese) [程登木 2006 Ni3Al 纳米材料热力学性质的分子动力学模拟 硕士学位论文 (成都: 电子科技大学)]

    [41]

    Wang B L, Zhao J J, Wang G H 2005 Progress In Physics 25 0317 (in Chinese) [王保林, 赵纪军, 王广厚 2005 物理学进展 25 0317]

    [42]

    Stillinger F H, Wwber T A 1980 Phys. Rev. B 22 3790

    [43]

    Zhou Y Q, Karplus M, Ball K D, Berry R S 2002 J. Chem. Phys. 116 2323

  • 引用本文:
    Citation:
计量
  • 文章访问数:  3321
  • PDF下载量:  588
  • 被引次数: 0
出版历程
  • 收稿日期:  2011-07-12
  • 修回日期:  2011-11-28
  • 刊出日期:  2012-07-05

超细Pt纳米线结构和熔化行为的分子动力学模拟研究

  • 1. 重庆大学物理学院, 重庆 401331

摘要: 基于EAM原子嵌入势, 对临界尺寸下的自由Pt纳米线的奇异结构和熔化行为进行分子动力学模拟. 模拟结果显示, 超细Pt纳米线的熔点随径向尺寸和结构的不同而发生明显改变; 引入林德曼因子, 令其临界值为0.03, 以此得到对应熔点值大小与通过势能-温度变化曲线找出的一致, 又比较了纳米线各层粒子平均林德曼指数的大小, 对各层纳米结构的热稳定性进行定量标度; 综合分析发现螺旋结构纳米线的熔化从内核开始, 而多边形结构的纳米线的熔化从外壳层开始.

English Abstract

参考文献 (43)

目录

    /

    返回文章
    返回