高温高压下过渡金属Ru的结构相变

卢志鹏; 祝文军; 卢铁城; 孟川民; 徐亮; 李绪海

doi:10.7498/aps.62.176402

摘要

采用基于密度泛函理论的第一性原理和准简谐晶格动力学方法对Ru的六角密排 (hcp)、面心立方 (fcc)、体心四方 (bct) 和体心立方 (bcc) 结构的磁性、晶格结构稳定性和高温高压下的相变进行了系统的研究. 计算获得了各相结构的磁性基态及其稳定性范围, 结果表明: 零温下在计算的压力范围内, NM-hcp 结构是Ru最稳定的结构, 压力的单独作用下并没有相变的发生; NM-fcc结构是Ru的亚稳定结构, 而NM-bcc和FM-bct结构在动力学上并不稳定. 高温高压下Ru将发生从NM-hcp到NM-fcc结构的相变, 并给出了Ru的温度压力相图.

关键词:

Abstract

The magnetism, stabilities and phase transition of Ru in hcp, fcc, bct and bcc structures are investigated with detailed first-principles calculations based on density-functional theory and quasiharmonic lattice dynamics approximation. Magnetic ground states and stability ranges of various phases are obtained. Calculated results indicate that the non-magnetic (NM)-hcp structure is the most stable in the entire pressure range at zero temperature, and the structural transition cannot be induced by pressure alone. NM-fcc structure is a metastable phase of bulk Ru, while both the NM-bcc and ferromagnetic (FM)-bct structures are dynamically unstable. At high pressure and temperature, a transformation from NM-hcp to NM-fcc structure will occur. Finally, the pressure-temperature phase diagram of Ru is presented.

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);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, 9140C6702011103);中国工程物理研究院科学技术发展基金(批准号: 2012B0101002)和中国工程物理研究院双百人才基金(批准号: 032904)资助的课题.

Authors and contacts

1.
College of Physical Science and Technology, Sichuan University, Chengdu 610064, China;

2.
National Key Laboratory of Shock Wave and Detonation Physics, 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), the Science and Technology Foundation of State Key Laboratory of Shock Wave and Detonation Physics (Grant Nos. 9140C670201110C6704, 9140C6702011103), the Science and Techonology Development Foundation of China Academy of Engineering Physics (Grant No. 2012B0101002), the Fundation of Double Hundred Talents of China Academy of Engineering Physics (Grant No. 032904).

参考文献

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[7]	Zheng-Johansson J X, Eriksson O, Johansson B 1999 Phys. Rev. B 69 6131
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[10]	Ross M, Errandonea D, Boehler R 2007 Phys. Rev. B 76 184118
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[12]	Belonoshko A B, Simak S I, Kochetov A E, Johansson B, Burakovsky L, Preston D L 2004 Phys. Rev. Lett. 92 195701
[13]	Ding Y, Ahuja R, Shu J, Chow P, Luo W, Mao H K 2007 Phys. Rev. Lett. 98 085502
[14]	Hebbache M, Zemzemi M 2004 Phys. Rev. B 70 224107
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[17]	Shiiki K, Hio O 1997 Jpn. J. Appl. Phys. 36 7360
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[19]	Schönecker S, Richter M, Koepernik K, Eschrig H 2012 Phys. Rev. B 85 024407
[20]	Wang W C, Shen Y X, Li J H, Liu B X 2006 J. Phys.: Condens. Matter 18 9911
[21]	Wang W C, Kong Y, He X, Liu B X 2006 Appl. Phys. Lett. 89 262511
[22]	Herper H C, Hoffmann E, Entel P 1999 Phys. Rev. B 60 3839
[23]	Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[24]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[25]	Blöchl P E 1994 Phys. Rev. B 50 17953
[26]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[27]	Blöchl P E, Jepsen O, Andersen O K 1994 Phys. Rev. B 49 16223
[28]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[29]	Alfé D 2009 Comput. Phys. Commun 180 2622
[30]	Methfessel M, Paxton A T 1989 Phys. Rev. B 40 3616
[31]	Mermin N D 1965 Phys. Rev. 137 A1441
[32]	Cazorla C, Gillan M J 2007 J. Chem. Phys. 126 194502
[33]	Gunnarsson O 1976 J. Phys. F 6 587
[34]	Janak J F 1977 Phys. Rev. B 16 255
[35]	Cynn H, Klepeis J E, Yoo C, Young D A 2002 Phys. Rev. Lett. 88 135701
[36]	Kittel C 1996 Introduction to solid state physics (New York: Wiley)
[37]	Vinet P, Ferrante J, Smith J R, Rose J H 1986 J. Phys. C: Solid State Phys. 19 L467
[38]	Vinet P, Rose J H, Ferrante J, Smith J R 1989 J. Phys.: Condens. Matter 1 1941
[39]	Bain E C 1924 Am. Inst. Min. Metall. Eng. 70 25
[40]	Heid R, Pintschovius L, Reichardt W, Bohnen K P 2000 Phys. Rev. B 61 12059

施引文献

[1]	Cazorla C, Alfé D, Gillan M J 2008 Phys. Rev. B 77 224103
[2]	Duthie J C, Pettifor D G 1977 Phys. Rev. Lett. 38 564
[3]	Friedel J 1969 The Physics of Metals (London: Cambridge University)
[4]	Heine V 1967 Phys. Rev. 153 673
[5]	Pettifor D G 1972 Metallurgical Chemistry (London: Her Majesty’s Stationery Office)
[6]	Souvatzis P, Eriksson O 2008 Phys. Rev. B 77 024110
[7]	Zheng-Johansson J X, Eriksson O, Johansson B 1999 Phys. Rev. B 69 6131
[8]	Cazorla C, Gillan M J, Taioli S, Alfé D 2007 J. Chem. Phys. 126 194502
[9]	Taioli S, Cazorla C, Gillan M J, Alfé D 2007 Phys. Rev. B 75 214103
[10]	Ross M, Errandonea D, Boehler R 2007 Phys. Rev. B 76 184118
[11]	Errandonea D 2005 Physica B (Amsterdam) 357 356
[12]	Belonoshko A B, Simak S I, Kochetov A E, Johansson B, Burakovsky L, Preston D L 2004 Phys. Rev. Lett. 92 195701
[13]	Ding Y, Ahuja R, Shu J, Chow P, Luo W, Mao H K 2007 Phys. Rev. Lett. 98 085502
[14]	Hebbache M, Zemzemi M 2004 Phys. Rev. B 70 224107
[15]	Liu C M, Cheng Y, Zhu B, Ji G F 2011 Physica B 406 2110
[16]	Occelli F, Farber D L, Badro J, Aracne C M, Teter D M, Hanfland M, Canny B, Couzinet B 2004 Phys. Rev. Lett. 93 095502
[17]	Shiiki K, Hio O 1997 Jpn. J. Appl. Phys. 36 7360
[18]	Watanabe S, Komine T, Kai T, Shiiki K 2000 J. Magn. Magn. Mater. 220 277
[19]	Schönecker S, Richter M, Koepernik K, Eschrig H 2012 Phys. Rev. B 85 024407
[20]	Wang W C, Shen Y X, Li J H, Liu B X 2006 J. Phys.: Condens. Matter 18 9911
[21]	Wang W C, Kong Y, He X, Liu B X 2006 Appl. Phys. Lett. 89 262511
[22]	Herper H C, Hoffmann E, Entel P 1999 Phys. Rev. B 60 3839
[23]	Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[24]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[25]	Blöchl P E 1994 Phys. Rev. B 50 17953
[26]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[27]	Blöchl P E, Jepsen O, Andersen O K 1994 Phys. Rev. B 49 16223
[28]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[29]	Alfé D 2009 Comput. Phys. Commun 180 2622
[30]	Methfessel M, Paxton A T 1989 Phys. Rev. B 40 3616
[31]	Mermin N D 1965 Phys. Rev. 137 A1441
[32]	Cazorla C, Gillan M J 2007 J. Chem. Phys. 126 194502
[33]	Gunnarsson O 1976 J. Phys. F 6 587
[34]	Janak J F 1977 Phys. Rev. B 16 255
[35]	Cynn H, Klepeis J E, Yoo C, Young D A 2002 Phys. Rev. Lett. 88 135701
[36]	Kittel C 1996 Introduction to solid state physics (New York: Wiley)
[37]	Vinet P, Ferrante J, Smith J R, Rose J H 1986 J. Phys. C: Solid State Phys. 19 L467
[38]	Vinet P, Rose J H, Ferrante J, Smith J R 1989 J. Phys.: Condens. Matter 1 1941
[39]	Bain E C 1924 Am. Inst. Min. Metall. Eng. 70 25
[40]	Heid R, Pintschovius L, Reichardt W, Bohnen K P 2000 Phys. Rev. B 61 12059

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