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面心立方铁纳米粒子的相变与并合行为的分子动力学研究

汪志刚 吴亮 张杨 文玉华

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面心立方铁纳米粒子的相变与并合行为的分子动力学研究

汪志刚, 吴亮, 张杨, 文玉华

Phase transition and coalescence behavior of fcc Fe nanoparticles: a molecular dynamics study

Wang Zhi-Gang, Wu Liang, Zhang Yang, Wen Yu-Hua
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  • 本文采用分子动力学模拟结合Finnis-Sinclair多体势研究了面心立方铁纳米粒子在加温过程中的相变与并合行为. 模拟结果表明: 纳米粒子在熔化之前均发生了由面心立方至体心立方的马氏体相变; 大小相等的两纳米粒子在并合之前发生了相对转动; 而大小不等的两纳米粒子在并合过程中并未出现转动, 小纳米粒子倾向于吸附在大纳米粒子上, 并随着温度的升高而熔化, 最终形成更大的纳米粒子.
    In this paper, we present a systematic investigation on phase transition and coalescence behavior of fcc Fe nanoparticles under heating by molecular dynamics approach with Finnis-Sinclair many-body potential. The simulation results show that for fcc Fe nanoparticles, the martensitic transformation from fcc to bcc phase occurs prior to the melting. Relative rotation occurs between two like nanoparticles, but it does not happen in two nanoparticles with different sizes. A small nanoparticle prfers to adhere to a large one and is melted with temperature increasing, resulting in the final formation of a larger particle.
    • 基金项目: 国家自然科学基金(批准号: 20833005,10702056)资助的课题.
    [1]

    Gleiter H 1989 Prog. Mater. Sci. 33 223

    [2]

    Lin X, Chen L, Zhu J 1991 Metall. Trans. A 22 2709

    [3]

    Li F, Vipulanandan C, Mohanty K K 2003 Colloids Surf. A 223 103

    [4]

    Ling T, Xie L, Zhu J, Yu H M, Ye H Q, Yu R, Cheng Z Y, Liu L, Yang G W, Cheng Z D, Wang Y J, Ma X L 2009 Nano Lett. 9 1572

    [5]

    Ling T, Zhu J, Yu H M, Xie L 2009 J. Phys. Chem. C 113 9450

    [6]

    Zhang Y, Wen Y H, Zhu Z Z, Sun S G 2010 J. Phys. Chem. C 114 18841

    [7]

    Wu L, Zhang Y, Wen Y H, Zhu Z Z, Sun S G 2011 Chem. Phys. Lett. 502 207

    [8]

    Zhu H L, Averback R S 1996 Mater. Manuf. Process 11 905

    [9]

    Zeng P, Zajac S, Clapp P C, Rifkin J A 1998 Mater. Sci. Eng. A 252 301

    [10]

    Ding F, Rosen A, Bolton K 2004 Phys. Rev. B 70 075416

    [11]

    Tsuruta K, Omeltchenko A, Kalia R K, Vashishta P 1996 Europhys. Lett. 33 441

    [12]

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

    [13]

    Tateyama S, Shibuta Y, Suzuki T 2008 Scripta Mater. 59 971

    [14]

    Evans D J, Holian B L 1985 J. Chem. Phys. 83 409

    [15]

    Berendsen H J C, Postma J P M, van Gunsteren W F, DiNola A, Haak J R 1984 J. Chem. Phys. 81 3684

    [16]

    Jin Z H, Gumbsch P, Lu K, Ma E 2001 Phys. Rev. Lett. 87 055703

    [17]

    Shibuta Y, Suzuki T 2007 Chem. Phys. Lett. 445 265

    [18]

    Milstein F, Fang H E, Marschall J 1994 Philos. Mag. A 70 621

  • [1]

    Gleiter H 1989 Prog. Mater. Sci. 33 223

    [2]

    Lin X, Chen L, Zhu J 1991 Metall. Trans. A 22 2709

    [3]

    Li F, Vipulanandan C, Mohanty K K 2003 Colloids Surf. A 223 103

    [4]

    Ling T, Xie L, Zhu J, Yu H M, Ye H Q, Yu R, Cheng Z Y, Liu L, Yang G W, Cheng Z D, Wang Y J, Ma X L 2009 Nano Lett. 9 1572

    [5]

    Ling T, Zhu J, Yu H M, Xie L 2009 J. Phys. Chem. C 113 9450

    [6]

    Zhang Y, Wen Y H, Zhu Z Z, Sun S G 2010 J. Phys. Chem. C 114 18841

    [7]

    Wu L, Zhang Y, Wen Y H, Zhu Z Z, Sun S G 2011 Chem. Phys. Lett. 502 207

    [8]

    Zhu H L, Averback R S 1996 Mater. Manuf. Process 11 905

    [9]

    Zeng P, Zajac S, Clapp P C, Rifkin J A 1998 Mater. Sci. Eng. A 252 301

    [10]

    Ding F, Rosen A, Bolton K 2004 Phys. Rev. B 70 075416

    [11]

    Tsuruta K, Omeltchenko A, Kalia R K, Vashishta P 1996 Europhys. Lett. 33 441

    [12]

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

    [13]

    Tateyama S, Shibuta Y, Suzuki T 2008 Scripta Mater. 59 971

    [14]

    Evans D J, Holian B L 1985 J. Chem. Phys. 83 409

    [15]

    Berendsen H J C, Postma J P M, van Gunsteren W F, DiNola A, Haak J R 1984 J. Chem. Phys. 81 3684

    [16]

    Jin Z H, Gumbsch P, Lu K, Ma E 2001 Phys. Rev. Lett. 87 055703

    [17]

    Shibuta Y, Suzuki T 2007 Chem. Phys. Lett. 445 265

    [18]

    Milstein F, Fang H E, Marschall J 1994 Philos. Mag. A 70 621

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  • 文章访问数:  7762
  • PDF下载量:  667
  • 被引次数: 0
出版历程
  • 收稿日期:  2011-01-27
  • 修回日期:  2011-03-13
  • 刊出日期:  2011-09-15

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