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

doi:10.7498/aps.59.4303

Abstract

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.

Keywords:

Authors and contacts

(1)北京师范大学物理系，北京 100875; (2)四川大学物理科学与技术学院，成都 610064; (3)中国工程物理研究院流体物理研究所，冲击波物理与爆轰物理国防科技重点实验室，绵阳 621900; (4)中国工程物理研究院流体物理研究所，冲击波物理与爆轰物理国防科技重点实验室，绵阳 621900；四川大学物理科学与技术学院，成都 610064; (5)中国工程物理研究院流体物理研究所，冲击波物理与爆轰物理国防科技重点实验室，绵阳 621900；四川大学物理科学与技术学院，成都 610064；中国人民武装警察部队成都指挥学院，成都 610213

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[31]	］ Libotte H, Gaspard J P 2000 Phys. Rev. B 62 7110
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[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
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Cited By

[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 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 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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Vol. 59, Issue 6 - 2010-03-20

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