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高压下Fe从bcc到hcp结构相变机理的第一性原理计算

卢志鹏 祝文军 卢铁城

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高压下Fe从bcc到hcp结构相变机理的第一性原理计算

卢志鹏, 祝文军, 卢铁城

Ab initio study of the bcc-to-hcp transition mechanism in Fe under pressure

Lu Zhi-Peng, Zhu Wen-Jun, Lu Tie-Cheng
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  • 采用基于密度泛函理论的第一性原理方法, 分别研究了压力作用下Fe从体心立方 (bcc, 相) 结构到六角密排(hcp, 相) 结构相变的两种不同的相变机理: 相变过程中出现亚稳定的面心立方(fcc) 结构(bcc-fcc-hcp) , 以及相变过程中没有出现亚稳定的fcc结构(bcc-hcp) . 计算结果表明: 静水压力条件下, 相变过程中并不会产生亚稳定的fcc结构, 这与最近的原位XRD实验测量结果相一致. 随着压力的增加, fcc-hcp的相变势垒逐渐增加, 压力趋向于阻止Fe从fcc结构到hcp结构的相变. 计算得到了相变过程中原子磁性和结构的详细信息, 分析表明相变过程中涉及复杂的磁性转变, 并且讨论了原子磁性对结构转变影响的物理机理. 此外, 对分子动力学模拟中产生亚稳定的fcc结构的原因也进行了讨论.
    We perform ab initio calculations on two different transition mechanisms of the bcc-to-hcp phase transition in Fe under pressure distinguished by the occurrence of the metastable fcc intermediate phase on the transition path, that is, the bcc-hcp and the bcc-fcc-hcp. The calculated results indicate that the occurrence of the fcc intermediate state during the transition is energetically unfavorable, which is consistent with the recent in situ XRD experiments. The enthalpy barrier of the fcc-hcp increases with pressure increasing, which indicates that the pressure tends to impede the transformation from fcc to hcp phase in Fe. The details of the structural and magnetic behaviors of the intermediate states during the transition are investigated, which indicates that there are complex magnetism transitions during the phase transition. The physical origins of the influence of magnetism on the phase transition are discussed. Moreover, the origin of the occurrence and evolution of the fcc metastable structure during the transition in the MD simulations are also discussed.
    • 基金项目: 国家自然科学基金 (批准号: 11102194) 和冲击波物理与爆轰物理国防科技重点实验室基金 (批准号: 9140C670201110C6704) 资助的课题.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant No. 11102194), and the Science and Technology Foundation of State Key Laboratory of Shock Wave and Detonation Physics (Grant No. 9140C670201110C6704).
    [1]

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

    [2]

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

    [3]

    Kalantar D H, Belak J F, Collins W G, 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, Stölken J S, Wark J S 2005 Phys. Rev. Lett. 95 075502

    [4]

    Hawreliak J, Colvin J D, Eggert J H, Kalantar D H, Lorenzana H E, Stölken J S, Davies H M, Germann T C, Holian B L, Kadau K, Lomdahl P S, Higginbotham A, Rosolankova K, Sheppard J, Wark J S 2006 Phys. Rev. B 74 184107

    [5]

    Hawreliak J A, El-Dasher B, Lorenzana H, Kimminau G, Higginbotham A, Nagler B, Vinko S M, Murphy W J, Whitcher T, Wark J S, Rothman S, Park N 2011 Phys. Rev. B 83 144114

    [6]

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

    [7]

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

    [8]

    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

    [9]

    Wang B T, Shao J L, Zhang G C, Li W D, Zhang P 2010 J. Phys.: Condens. Matter 22 435404

    [10]

    Mailhiot C, McMahan A K 1991 Phys. Rev. B 44 11578

    [11]

    Perez-Mato J M, Aroyo M, Capillas C, Blaha P, Schwarz K 2003 Phys. Rev. Lett. 90 049603

    [12]

    Capillas C, Perez-Mato J M, Aroyo M I 2007 J. Phys.: Condens. Matter 19 275203

    [13]

    Mathon O, Baudelet F, Itié J P, Polian A, d'Astuto M, Chervin J C, Pascarelli S 2004 Phys. Rev. Lett. 93 255503

    [14]

    Baudelet F, Pascarelli S, Mathon O, Itié J P, Polian A, d'Astuto M, Chervin J C 2005 J. Phys.: Condens. Matter 17 S957

    [15]

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

    [16]

    Hasegawa H, Pettifor D G 1983 Phys. Rev. Lett. 50 130

    [17]

    Okatov S V, Kuznetsov A R, Gornostyrev Y N, Urtsev V N, Katsnelson M I 2009 Phys. Rev. B 79 094111

    [18]

    Steinle-Neumann G, Stixrude L, Cohen R E 1999 Phys. Rev. B 60 791

    [19]

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

    [20]

    Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169

    [21]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [22]

    Blöchl P E 1994 Phys. Rev. B 50 17953

    [23]

    Kresse G, Joubert D 1999 Phys. Rev. B 59 1758

    [24]

    Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

    [25]

    Methfessel M, Paxton A T 1989 Phys. Rev. B 40 3616

    [26]

    Blöchl P E, Jepsen O, Andersen O K 1994 Phys. Rev. B 49 16223

    [27]

    Birch F 1947 Phys. Rev. 71 809

    [28]

    Steinle-Neumann G, Cohen R E, Stixrude L 2004 J. Phys.: Condens. Matter 16 S1109

    [29]

    Jiang D E, Carter E A 2003 Phys. Rev. B 67 214103

    [30]

    Friák M, Šob M 2008 Phys. Rev. B 77 174117

    [31]

    Bassett W A, Huang E 1987 Science 238 780

    [32]

    Jephcoat A P, Mao H K, Bell P M 1986 J. Geophys. Res. 91 4677

    [33]

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

    [34]

    Lizárraga R, Nordström L, Eriksson O, Wills J 2008 Phys. Rev. B 78 064410

    [35]

    Monza A, Meffre A, Baudelet F, Rueff J-P, d'Astuto M, Munsch P, Huotari S, Lachaize S, Chaudret B, Shukla A 2011 Phys. Rev. Lett. 106 247201

    [36]

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

  • [1]

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

    [2]

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

    [3]

    Kalantar D H, Belak J F, Collins W G, 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, Stölken J S, Wark J S 2005 Phys. Rev. Lett. 95 075502

    [4]

    Hawreliak J, Colvin J D, Eggert J H, Kalantar D H, Lorenzana H E, Stölken J S, Davies H M, Germann T C, Holian B L, Kadau K, Lomdahl P S, Higginbotham A, Rosolankova K, Sheppard J, Wark J S 2006 Phys. Rev. B 74 184107

    [5]

    Hawreliak J A, El-Dasher B, Lorenzana H, Kimminau G, Higginbotham A, Nagler B, Vinko S M, Murphy W J, Whitcher T, Wark J S, Rothman S, Park N 2011 Phys. Rev. B 83 144114

    [6]

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

    [7]

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

    [8]

    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

    [9]

    Wang B T, Shao J L, Zhang G C, Li W D, Zhang P 2010 J. Phys.: Condens. Matter 22 435404

    [10]

    Mailhiot C, McMahan A K 1991 Phys. Rev. B 44 11578

    [11]

    Perez-Mato J M, Aroyo M, Capillas C, Blaha P, Schwarz K 2003 Phys. Rev. Lett. 90 049603

    [12]

    Capillas C, Perez-Mato J M, Aroyo M I 2007 J. Phys.: Condens. Matter 19 275203

    [13]

    Mathon O, Baudelet F, Itié J P, Polian A, d'Astuto M, Chervin J C, Pascarelli S 2004 Phys. Rev. Lett. 93 255503

    [14]

    Baudelet F, Pascarelli S, Mathon O, Itié J P, Polian A, d'Astuto M, Chervin J C 2005 J. Phys.: Condens. Matter 17 S957

    [15]

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

    [16]

    Hasegawa H, Pettifor D G 1983 Phys. Rev. Lett. 50 130

    [17]

    Okatov S V, Kuznetsov A R, Gornostyrev Y N, Urtsev V N, Katsnelson M I 2009 Phys. Rev. B 79 094111

    [18]

    Steinle-Neumann G, Stixrude L, Cohen R E 1999 Phys. Rev. B 60 791

    [19]

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

    [20]

    Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169

    [21]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [22]

    Blöchl P E 1994 Phys. Rev. B 50 17953

    [23]

    Kresse G, Joubert D 1999 Phys. Rev. B 59 1758

    [24]

    Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

    [25]

    Methfessel M, Paxton A T 1989 Phys. Rev. B 40 3616

    [26]

    Blöchl P E, Jepsen O, Andersen O K 1994 Phys. Rev. B 49 16223

    [27]

    Birch F 1947 Phys. Rev. 71 809

    [28]

    Steinle-Neumann G, Cohen R E, Stixrude L 2004 J. Phys.: Condens. Matter 16 S1109

    [29]

    Jiang D E, Carter E A 2003 Phys. Rev. B 67 214103

    [30]

    Friák M, Šob M 2008 Phys. Rev. B 77 174117

    [31]

    Bassett W A, Huang E 1987 Science 238 780

    [32]

    Jephcoat A P, Mao H K, Bell P M 1986 J. Geophys. Res. 91 4677

    [33]

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

    [34]

    Lizárraga R, Nordström L, Eriksson O, Wills J 2008 Phys. Rev. B 78 064410

    [35]

    Monza A, Meffre A, Baudelet F, Rueff J-P, d'Astuto M, Munsch P, Huotari S, Lachaize S, Chaudret B, Shukla A 2011 Phys. Rev. Lett. 106 247201

    [36]

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

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出版历程
  • 收稿日期:  2012-10-26
  • 修回日期:  2012-12-20
  • 刊出日期:  2013-03-05

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