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
Structures and Equation of State of ε-Fe under High Pressure
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
摘要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.
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.
(Density functional theory, local density approximation, gradient and other corrections)
引用本文:
ZENG Zhao-Yi;LIU Zhong-Li;CHEN Xiang-Rong;CAI Ling-Cang;JINGFu-Qian;. Structures and Equation of State of ε-Fe under High Pressure[J]. 中国物理快报, 2008, 25(5): 1757-1760.
ZENG Zhao-Yi, LIU Zhong-Li, CHEN Xiang-Rong, CAI Ling-Cang, JINGFu-Qian,. Structures and Equation of State of ε-Fe under High Pressure. Chin. Phys. Lett., 2008, 25(5): 1757-1760.
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