Chin. Phys. Lett.  2008, Vol. 25 Issue (5): 1757-1760    DOI:
Original Articles |
Structures and Equation of State of ε-Fe under High Pressure
ZENG Zhao-Yi1;LIU Zhong-Li1;CHEN Xiang-Rong1,2;CAI Ling-Cang3;JING
Fu-Qian 1,3
1College of Physical Science and Technology, Sichuan University, Chengdu 6100642International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 1100163Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900
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ZENG Zhao-Yi, LIU Zhong-Li, CHEN Xiang-Rong et al  2008 Chin. Phys. Lett. 25 1757-1760
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Abstract The equation of state (EOS) and the axial ratio c/a of ε-Fe at high pressures are investigated by using the generalized gradient approximation (GGA) within the plane-wave pseudopotential density functional theory (DFT). The
results show that at the lower pressure, the EOS of ferromagnetic ε-Fe is consistent with the experimental result. While at higher pressure, the EOS of the nonmagnetic ε-Fe is in good agreement with the experimental result. Meanwhile, we find an obvious increase of the axial ratio c/a with pressure, and there is only a small increase with increasing temperature at high pressure.
Keywords: 51.30.+i      91.35.-x      71.15.Mb     
Received: 25 January 2008      Published: 29 April 2008
PACS:  51.30.+i (Thermodynamic properties, equations of state)  
  91.35.-x (Earth's interior structure and properties)  
  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
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ZENG Zhao-Yi
LIU Zhong-Li
CHEN Xiang-Rong
CAI Ling-Cang
JINGFu-Qian
[1] Stixrude L and Cohen R E 1995 Science 267 1972
[2] Steinle-Neumann G and Stixrude L 1999 Phys. Rev. B 60791
[3] Steinle-Neumann G, Stixrude, Cohen R E and G\"ulseren O 2001 Nature 413 57
[4] Alfe D, Price G D and Gillan M J 2001 Phys. Rev. B 64045123
[5] Vo\v cadlo L, Alfe D, Gillan M J, Wood I G, Brodholt J P andPrice G D 2003 Nature 424 536
[6] Ma Y, Somayazulu M, Shen G, Mao H K, Shu J and Hemley R 2004 Phys. Earth Planet. Inter. 143-144 455
[7] Gannarelli C M S, Alfe D and Gillan M J 2005 Phys. EarthPlanet Inter. 152 67
[8] Sha X and Cohen R E 2006 Phys. Rev. B 74 064103
[9] Vo\v cadlo L 2007 Earth. Planet. Sci. Lett. 254 227
[10] Modak P, Verma A K, SRao R, Godwal B K, Stixrude L and Jeanloz R2007 J. Phys.: Condens. Matter 19 016208
[11] Tromp J 1993 Nature 366 678
[12] Su W J and Dziewonski A M 1994 Seismol. Res. Lett. 6523
[13] Alfe D, Gillan M J and Price G D 2002 J. Chem. Phys. 116 7127
[14] Belonoshko A B, Ahuja R and Johansson B 2003 Nature 424 1032
[15] Gannarelli C M S, Alfe D and Gillan M J 2003 Phys. EarthPlanet Inter. 139 243
[16] Vanderbilt D 1990 Phys. Rev. B 41 7892
[17] Hammer B, Hansen L B, Norskov J K 1999 Phys. Rev. B 597413
[18] Perdew J P and Wang Y 1992 Phys. Rev. B. 45 13244
[19] Herper H C, Hoffmann E and Entel P 1999 Phys. Rev. B 60 3839
[20] Payne M C, Teter M P, Allen D C, Arias T A and Joannopoulos J D1992 Rev. Mod. Phys. 64 1045
[21] Milman V, Winkler B, White J A, Packard C J, Payne M C,Akhmatskaya E V and Nobes R H 2000 Int. J. Quantum Chem. 77895
[22] Birch F 1947 Phys. Rev. 71 809
[23] Blanco M A, Francisco E, Luana V 2004 Comput. Phys. Commun. 158 57
[24] Li X F, Chen X R, Meng C M and Ji G F 2006 SolidState Commun. 139 197
[25] Hu C E, Sun L L, Zeng Z Y and Chen X R 2008 Chin Phys. Lett. 25 675
[26] Steinle-Neumann G, Cohen R E and Stixrude L 2004 J. Phys.:Condens. Matter 16 S1109
[27] Mao H K, Wu Y, Chen L, Shu J and Jephcoat A P 1990 J.Geophys. Res. 95 21737
[28] Anderson O L, Dubrovinsky L, Saxena S K and LeBihan T 2001 Geophys. Res. Lett. 28 399
[29] Jephcoat A P, Mao H K and Bell P M 1986 J. Geophys. Res. 91 4677
[30] Mao H K, Wu Y, Chen L C, Shu J F and Jephcoat A P 1990 J.Geophys. Res. 95 21
[31] Duffy T S and Ahrens T J 1993 Geophys. Res. Lett. 201103
[32] Boehler R, Bargen N V and Chopelas A 1990 J. Geophys.Res. 95 21731
[33] Jeanloz R 1979 J. Geophys. Res. 84 6059
[34] Stixrude L, Wasserman E and Cohen R E 1997 J. Geophys.Res. 102 24729
[35] Gannarelli C M S, Alfe D, and Gillan M J 2005 Phys. EarthPlanet. Inter. 152 67
[36] Belonoshko A B, Lic S, Ahuja R and Johansson B 2004 J. Phys. Chem. Solids 65 1565
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