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单轴应变驱动铁bcc—hcp相转变的微观模拟

邵建立 何安民 段素青 王裴 秦承森

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单轴应变驱动铁bcc—hcp相转变的微观模拟

邵建立, 何安民, 段素青, 王裴, 秦承森

Atomistic simulation of the bcc—hcp transition in iron driven by uniaxial strain

Shao Jian-Li, He An-Min, Duan Su-Qing, Wang Pei, Qin Cheng-Sen
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  • 用分子动力学方法模拟了沿〈001〉晶向应变加载和卸载情况下单晶铁中体心立方(bcc)与六方密排(hcp)结构的相互转变,分析了相变的可逆性和微结构演化特征.微观应力的变化显示样品具有超弹性性质,而温度变化表明在相变和逆相变过程中均出现放热现象.相变起始于爆发式均匀形核,晶核由块状颗粒迅速生长为沿{011}晶面的片状分层结构; 而卸载逆相变则从形核开始就呈现片状形态,且相界面晶面指数与加载相变完全一致,表现出形态记忆效应.在两hcp晶核生长的交界面易形成面心立方(fcc)堆垛层错. fcc通过在hcp晶粒内
    The bcc—hcp structural transition in single crystal iron under 〈001〉 uniaxial strain has been investigated by molecular dynamics simulation. The reversibility and the morphological characteristics are discussed. The stress history indicates a super-elastic deformation in the sample, while the change of temperature shows the heat release during both hcp and bcc nucleation. A laminated structure of bcc and hcp along {011} planes is obtained, where the phase boundaries for the bcc to hcp and hcp to bcc transition are found along the same plane, implying the memory effect of morphology. Stacking faults (fcc) can be formed at the interface between hcp nuclei. For the bcc to hcp transition, we observed the mergence of the stacking faults in an hcp grain and the position adjustment between hcp grains. No migration of stacking fault is found during the hcp to bcc transition. In addition, the bcc—hcp transition structure is analyzed by the radial distribution function.
    • 基金项目: 中国工程物理研究院科学技术发展基金(批准号:2007A09001,2008B0101008,2009A0101004)资助的课题.
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    Birch F 1952 J. Geophys. Res. 57 227

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    Ekman M, Sadigh B, Einarsdotter K, Blaha P 1998 Phys. Rev. B 58 5296

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    Kadau K, Germann T C, Lomdahl P S, Holian B L 2002 Science 296 1681

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    Kadau K, Germann T C, Lomdahl P S, Albers R C, Wark J S, Higginbotham A, Holian B L 2007 Phys. Rev. Lett. 98 135701

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    Friák M, ob M 2008 Phys. Rev. B 77 174117

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    Kalantar D H, Belak J F, Collins G W, Colvin J D, Davies H M, Eggert J H, Germann T C, Hawreliak J, Holian B L, Kadau K, Lomdahl P S, Lorenzana H E, Meyers M A, Rosolankova K, Schneider M S, Sheppard J, Stlken J S, Wark J S 2005 Phys. Rev. Lett. 95 075502

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    Hawreliak J A, Kalantar D H, Stlken J S, Remington R A, Lorenzana H E 2008 Phys. Rev. B 78 220101(R)

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    Caspersen K J, Lew A, Ortiz M, Carter E A 2004 Phys. Rev. Lett. 93 115501

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    Liu J B, Johnson D D 2009 Phys. Rev. B 79 134113

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    Shao J L, Duan S Q, He A M, Qin C S, Wang P 2009 J. Phys.: Condens. Matter 21 245703

    [23]

    Shao J L, He A M, Qin C S, Wang P 2009 Acta Phys. Sin. 58 5610 (in Chinese) [邵建立、何安民、秦承森、王 裴 2009 物理学报 58 5610]

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    Cui X L, Zhu W J, Deng X L, Li Y J, He H L 2006 Acta Phys. Sin. 55 5545 (in Chinese) [崔新林、祝文军、邓小良、李英骏、贺红亮 2006物理学报 55 5545]

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    Lu Z P, Zhu W J, Liu S J, Lu T C, Chen X R 2009 Acta Phys. Sin. 58 2083 (in Chinese) [卢志鹏、祝文军、刘绍军、卢铁城、陈向荣 2009 物理学报 58 2083]

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    Daw M S, Baskes M I 1983 Phys. Rev. Lett. 50 1285

    [27]

    Daw M S, Baskes M I 1984 Phys. Rev. B 29 6443

    [28]

    Harrison R J, Voter A F, Chen S P 1989 "Embedded Atom Potential for bcc Iron" in Atomistic Simulation of Materials Beyond Pair Potentials (New York: Plenum Press) p219

    [29]

    Rose J H, Smith J R, Guinea F, Ferrante J 1984 Phys. Rev. B 29 2963

    [30]

    Hoffmann K H 1996 Computational Physics (Berlin Heidelberg: Springer-Verlag) p268

    [31]

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

    [32]

    Kelchner C L, Plimpton S J, Hamilton J C 1998 Phys. Rev. B 58 11085

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    Allen M P, Tildesley D J 1987 Computer Simulations of Liquids (Oxford: Oxford University Press) p46

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    Andrew R L 1996 Molecular Modeling:Principle and Practice (Berlin Heidelberg: Springer-Verlag)p357

  • [1]

    Young D 1991 Phase Diagrams of the Elements (Berkeley, CA: University of California Press) p177

    [2]

    Bancroft D, Peterson E L, Minshall S 1956 J. Appl. Phys. 27 291

    [3]

    Takahashi T, Basset W A 1964 Science 145 483

    [4]

    Jamieson J C, Lawson A W 1962 J. Appl. Phys. 33 776

    [5]

    Birch F 1952 J. Geophys. Res. 57 227

    [6]

    Andrews J 1973 J. Phys. Chem. Solids 34 825

    [7]

    Boettger J C, Wallace D C 1997 Phys. Rev. B 55 2840

    [8]

    Ekman M, Sadigh B, Einarsdotter K, Blaha P 1998 Phys. Rev. B 58 5296

    [9]

    Herper H C, Hoffmann E, Entel P 1999 Phys. Rev. B 60 3839

    [10]

    Wang F M, Ingalls R 1998 Phys. Rev. B 57 5647

    [11]

    Taylor R D, Pasternak M P, Jeanloz R 1991 J. Appl. Phys. 69 6126

    [12]

    Bhattacharya K, Conti S, Zanzotto G, Zimmer J 2004 Nature 428 55

    [13]

    Yaakobi B, Boehly T R, Meyerhofer D D, Collins T J B 2005 Phys. Rev. Lett. 95 075501

    [14]

    Kadau K, Germann T C, Lomdahl P S, Holian B L 2002 Science 296 1681

    [15]

    Kadau K, Germann T C, Lomdahl P S, Holian B L 2005 Phys. Rev. B 72 064120

    [16]

    Kadau K, Germann T C, Lomdahl P S, Albers R C, Wark J S, Higginbotham A, Holian B L 2007 Phys. Rev. Lett. 98 135701

    [17]

    Friák M, ob M 2008 Phys. Rev. B 77 174117

    [18]

    Kalantar D H, Belak J F, Collins G W, Colvin J D, Davies H M, Eggert J H, Germann T C, Hawreliak J, Holian B L, Kadau K, Lomdahl P S, Lorenzana H E, Meyers M A, Rosolankova K, Schneider M S, Sheppard J, Stlken J S, Wark J S 2005 Phys. Rev. Lett. 95 075502

    [19]

    Hawreliak J A, Kalantar D H, Stlken J S, Remington R A, Lorenzana H E 2008 Phys. Rev. B 78 220101(R)

    [20]

    Caspersen K J, Lew A, Ortiz M, Carter E A 2004 Phys. Rev. Lett. 93 115501

    [21]

    Liu J B, Johnson D D 2009 Phys. Rev. B 79 134113

    [22]

    Shao J L, Duan S Q, He A M, Qin C S, Wang P 2009 J. Phys.: Condens. Matter 21 245703

    [23]

    Shao J L, He A M, Qin C S, Wang P 2009 Acta Phys. Sin. 58 5610 (in Chinese) [邵建立、何安民、秦承森、王 裴 2009 物理学报 58 5610]

    [24]

    Cui X L, Zhu W J, Deng X L, Li Y J, He H L 2006 Acta Phys. Sin. 55 5545 (in Chinese) [崔新林、祝文军、邓小良、李英骏、贺红亮 2006物理学报 55 5545]

    [25]

    Lu Z P, Zhu W J, Liu S J, Lu T C, Chen X R 2009 Acta Phys. Sin. 58 2083 (in Chinese) [卢志鹏、祝文军、刘绍军、卢铁城、陈向荣 2009 物理学报 58 2083]

    [26]

    Daw M S, Baskes M I 1983 Phys. Rev. Lett. 50 1285

    [27]

    Daw M S, Baskes M I 1984 Phys. Rev. B 29 6443

    [28]

    Harrison R J, Voter A F, Chen S P 1989 "Embedded Atom Potential for bcc Iron" in Atomistic Simulation of Materials Beyond Pair Potentials (New York: Plenum Press) p219

    [29]

    Rose J H, Smith J R, Guinea F, Ferrante J 1984 Phys. Rev. B 29 2963

    [30]

    Hoffmann K H 1996 Computational Physics (Berlin Heidelberg: Springer-Verlag) p268

    [31]

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

    [32]

    Kelchner C L, Plimpton S J, Hamilton J C 1998 Phys. Rev. B 58 11085

    [33]

    Allen M P, Tildesley D J 1987 Computer Simulations of Liquids (Oxford: Oxford University Press) p46

    [34]

    Andrew R L 1996 Molecular Modeling:Principle and Practice (Berlin Heidelberg: Springer-Verlag)p357

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出版历程
  • 收稿日期:  2009-08-17
  • 修回日期:  2009-10-12
  • 刊出日期:  2010-07-15

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