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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

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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  • 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.
    • Funds:
    [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

  • [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

  • [1] Tang Peng-Bo, Wang Guan-Qing, Wang Lu, Shi Zhong-Yu, Li Yuan, Xu Jiang-Rong. Experimental investigation on dynamic behavior of single droplet impcating normally on dry sphere. Acta Physica Sinica, 2020, 69(2): 024702. doi: 10.7498/aps.69.20191141
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  • Received Date:  17 August 2009
  • Accepted Date:  12 October 2009
  • Published Online:  15 July 2010

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

  • 1. Institute of Applied Physics and Computational Mathematics, Beijing 100094, China

Abstract: 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.

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