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单轴应变条件下Fe从α到ε结构相变机制的第一性原理计算

卢志鹏 祝文军 卢铁城 刘绍军 崔新林 陈向荣

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单轴应变条件下Fe从α到ε结构相变机制的第一性原理计算

卢志鹏, 祝文军, 卢铁城, 刘绍军, 崔新林, 陈向荣

The mechanism of structure phase transition from α Fe to ε Fe under uniaxial strain: First-principles calculations

Lu Zhi-Peng, Zhu Wen-Jun, Lu Tie-Cheng, Liu Shao-Jun, Cui Xin-Lin, Chen Xiang-Rong
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  • 采用基于密度泛函理论的平面波赝势方法,研究了沿[001]方向单轴应变条件下Fe从体心立方结构(bcc,α相)到六角密排结构(hcp,ε相)相变的临界压力、相变路径、相变势垒以及相变过程中原子磁性的变化.结果发现:单轴应变条件下Fe从α到ε结构的相变路径与以前理论计算模拟给出的静水压力条件下的相变路径明显不同;原子磁矩沿着相变路径突然降低,同时伴随着能量和体积的突然变化,是典型的一阶磁性相转变,表明原子磁性的丧失导致了bcc结构不稳定而向hcp结构转变.对单轴应变下吉布斯自由能的计算表明,相变势垒随着单轴应
    We performed first-principles calculations for the pressure-induced martensitic phase transition from the ground state ferromagnetic body-center cubic (bcc) phase to a nonmagnetic hexagonal close-packed (hcp) phase of Fe under uniaxial strain along the [001] direction of bcc phase based on density-functional theory, employing the pseudopotentional and plane-wave method. The calculated results show that the transition path under unixial strain is significantly different from that under hydrostatic pressure. A sudden drop of the magnetic moment is observed at a critical point on the transition path, which results in a discontinuous derivative in the total energy and volume curve. This is a feature of a magnetic first-order phase transition, which indicates that magnetism is the primary stabilizing mechanism of the bcc structure. The enthalpy barrier for bcc-to-hcp transformation decreases as the uniaxial strain (the pressure) increases. The physical origin of the influence of uniaxial strain on the phase transition is discussed.
    • 基金项目: 冲击波物理与爆轰物理国防科技重点实验室基金(批准号:9140C67010106ZS75)、中国工程物理研究院科学技术基金重点项目(批准号:2007A01004)和国家自然科学基金(批准号:10576004,10776022)资助的课题.
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    ] Kohn W, Sham L J 1965 Phys. Rev. 140 A1133

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    ] Payne M C, Teter M P, Allen D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045

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    ] Vanderbilt D 1990 Phys. Rev. B 41 7892

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

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    ] Murnaghan F D 1994 Proc. Natl. Acad. Sci. USA 30 244

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    ] Libotte H, Gaspard J P 2000 Phys. Rev. B 62 7110

    [32]

    ] Kulkarni A J, Zhou M, Sarasamak K, Limpijumnong S 2006 Phys. Rev. Lett. 97 105502

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    ] Durandurdu M 2007 Phys. Rev. B 76 024102

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    ] Simmons G, Wang H 1997 Single Crystal Elastic Constants and Calculated Aggregate Properties: A Handbook (Cambridge: MIT Press)

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    ]Ashcroft N V, Mermin N D 1976 Solid State Physics (Philadelphia: Saunders College Publishers)

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

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    ]Sderlind P, Moriarty J A, Willis J M 1996 Phys. Rev. B 53 14063

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  • [1]

    [1] Ringwood A E 1979 Geochem. J. 11 111

    [2]

    [2] Poirier J P 1994 Phys. Earth Planet. Inter. 85 319

    [3]

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

    [4]

    [4] Bassett W A, Huang E 1987 Science 238 780

    [5]

    [5] Rueff J P, Krisch M, Cai Y Q, Kaprolat A, Hanfland M, Lorenzen M, Masciovecchio C, Verbeni R, Sette F 1999 Phys. Rev. B 60 14510

    [6]

    [6] Bargen N V, Boehler R 1999 High Press. Res. 6 133

    [7]

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

    [8]

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

    [9]

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

    [10]

    ] Mao H K, Bassett W A, Takahash T 1967 J. Appl. Phys. 38 272

    [11]

    ] Burgers W G 1934 Physica 1 561

    [12]

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

    [13]

    ] Frik M, ASˇUob M 2008 Phys. Rev. B 77 174117

    [14]

    ] Johnson D F, Carter E A 2008 J. Chem. Phys. 128 104703

    [15]

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

    [16]

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

    [17]

    ] Kadau K, Germann T C, Lomdahl P S, Holian B L 2007 Phys. Rev. Lett. 98 135701

    [18]

    ] Kalantar D H, Bleak J F, Collins G W, Colvin J D, Davies H M, Eggert J H, German T C, Hawreliak J, Holian B L, Kadau K, Lomadahl 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, Colvin J D, Eggert J H, Katantar D H, Lorenzana H E, Stlken J S 2006 Phys. Rev. B 74 184107

    [20]

    ]Shao J L, Wang P, Qin C S, Zhou H Q 2008 Acta Phys. Sin. 57 1254 (in Chinese) [邵建立、王裴、秦承森、周洪强 2008 物理学报 57 1254]

    [21]

    ]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]

    [22]

    ]Cui X L, Zhu W J, He H L, Deng X L, Li Y J 2008 Phys. Rev. B 78 024115

    [23]

    ] Hobenberg P, Kohn W 1964 Phys. Rev. 136 B864

    [24]

    ] Kohn W, Sham L J 1965 Phys. Rev. 140 A1133

    [25]

    ] Payne M C, Teter M P, Allen D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045

    [26]

    ] Milman V, Winkler B, White J A, Pickard C J, Payne M C, Akhmatskaya E V, Nobes R H 2000 Int. J. Quantum Chem. 77 895

    [27]

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

    [28]

    ] Vanderbilt D 1990 Phys. Rev. B 41 7892

    [29]

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

    [30]

    ] Murnaghan F D 1994 Proc. Natl. Acad. Sci. USA 30 244

    [31]

    ] Libotte H, Gaspard J P 2000 Phys. Rev. B 62 7110

    [32]

    ] Kulkarni A J, Zhou M, Sarasamak K, Limpijumnong S 2006 Phys. Rev. Lett. 97 105502

    [33]

    ] Durandurdu M 2007 Phys. Rev. B 76 024102

    [34]

    ] Simmons G, Wang H 1997 Single Crystal Elastic Constants and Calculated Aggregate Properties: A Handbook (Cambridge: MIT Press)

    [35]

    ]Ashcroft N V, Mermin N D 1976 Solid State Physics (Philadelphia: Saunders College Publishers)

    [36]

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

    [37]

    ]Sderlind P, Moriarty J A, Willis J M 1996 Phys. Rev. B 53 14063

    [38]

    ]Cohen R E, Stixrude L, Wasserman E 1997 Phys. Rev. B 56 8575

    [39]

    ]Stixrude L, Cohen R E, Singh D 1994 Phys. Rev. B 50 6442

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出版历程
  • 收稿日期:  2009-06-16
  • 修回日期:  2009-12-18
  • 刊出日期:  2010-03-05

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