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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.
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Keywords:
- phase transition /
- uniaxial strain /
- first-principles /
- iron
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[2] [2] Poirier J P 1994 Phys. Earth Planet. Inter. 85 319
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[4] [4] Bassett W A, Huang E 1987 Science 238 780
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[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] ] Frik 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, Stlken 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, Stlken 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] ]Sderlind 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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[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, dAstuto 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, dAstuto 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] ] Frik 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, Stlken 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, Stlken 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] ]Sderlind 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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