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

doi:10.7498/aps.62.056401

摘要

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.

关键词:

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:

作者及机构信息

1.
四川大学物理科学与技术学院, 成都 610064;

2.
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重点实验室, 绵阳 621900;

3.
武警警官学院数学与物理学系, 成都 610213

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.

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).

参考文献

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[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

施引文献

[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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