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

Lu Zhi-Peng; Zhu Wen-Jun; Lu Tie-Cheng

doi:10.7498/aps.62.056401

Abstract

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.

Keywords:

Authors and contacts

1.
College of Physical Science and Technology, Sichuan University, Chengdu 610064, China;
2.
Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China;
3.
Department of Mathematics and Physics, Officer College of the Chinese People's Armed Police Force, Chengdu 610213, China
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).

References

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[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

Cited By

[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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Vol. 62, Issue 5 - 2013-03-05

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