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ZHANG Qi-Li, ZHAO Yan-Hong, MA Gui-Cun. First-Principle Study of High Pressure Equation of State for Au[J]. Chinese Journal of High Pressure Physics, 2014, 28(1): 18-22. doi: 10.11858/gywlxb.2014.01.003
Citation: ZHANG Qi-Li, ZHAO Yan-Hong, MA Gui-Cun. First-Principle Study of High Pressure Equation of State for Au[J]. Chinese Journal of High Pressure Physics, 2014, 28(1): 18-22. doi: 10.11858/gywlxb.2014.01.003

First-Principle Study of High Pressure Equation of State for Au

doi: 10.11858/gywlxb.2014.01.003
  • Received Date: 08 Jul 2012
  • Rev Recd Date: 12 Sep 2012
  • The first principle method based on the density functional theory is applied to study the equation of state of Au.The ground state calculation shows that the LDA (local-density approximation) potential is a more accurate exchange-correlation potential.The equation of state of Au over the density and temperature range of 9.3-42.0 g/cm3 and 1 000-50 000 K is obtained by the first principle molecular dynamics method, and the Hugoniot curve is also calculated and compared with the results of experiments and other theories.The theoretical calculations agree well with the experimental ones.

     

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  • [1]
    McQueen R G, Marsh S P. Equation of state for nineteen metallic elements from shock-wave measurements to two megabars[J]. J Appl Phys, 1960, 31(7): 1253-1269. doi: 10.1063/1.1735815
    [2]
    Al'tshuler L V, Krupnikov K K, Ledeneo B N, et al. Dynamic compressibility and equation of state of iron under high pressure[J]. Sov Phys JETP, 1958, 34(7): 606-614.
    [3]
    Yokoo M, Kawai N, Nakamura K G, et al. Hugoniot measurement of gold at high pressures of up to 580 GPa[J]. Appl Phys Lett, 2008, 92(5): 051901. doi: 10.1063/1.2840189
    [4]
    Koenig M, Faral B, Boudenne J M, et al. Relative consistency of equations of state by laser driven shock waves[J]. Phys Rev Lett, 1995, 74(12): 2260-2263. doi: 10.1103/PhysRevLett.74.2260
    [5]
    Batani D, Balducci A, Beretta D, et al. Equation of state data for gold in the pressure range < 10 TPa[J]. Phys Rev B, 2000, 61(14): 9287-9294. doi: 10.1103/PhysRevB.61.9287
    [6]
    Rothman S D, Evans A M, Horsfield C J, et al. Impedance match equation of state experiments using indirectly laser-driven multimegabar shocks[J]. Phys Plasmas, 2002, 9(5): 1721-1733. doi: 10.1063/1.1465419
    [7]
    Pant H C, Shukla M, Senecha V K, et al. Laser driven shock wave experiments for equation of state studies at megabar pressures[J]. J Phys Condens Matter, 2002, 14(44): 10787-10791. doi: 10.1088/0953-8984/14/44/378
    [8]
    Shu H, Fu S Z, Huang X G, et al. Laser-driven shock wave stability in Al through Au and determination of the TPa hugoniot point in Au[J]. J Appl Phys, 2008, 103(9): 093304. doi: 10.1063/1.2838164
    [9]
    More R M, Warren K H, Young D A, et al. A new quotidian equation of state(QEOS)for hot dense matter[J]. Phys Fluids, 1988, 31(10): 3059-3078. doi: 10.1063/1.866963
    [10]
    马桂存, 裴文兵, 王敏.金的QEOS理论物态方程[C]//ICF科技年报, 2005: 272.

    Ma G C, Pei W B, Wang M. The QEOS theoretical equation of state of gold[C]//ICF Science and Technology Annals, 2005: 272. (in Chinese)
    [11]
    Matsui M. High temperature and high pressure equation of state of gold[J]. J Phys Conf Ser, 2010, 215(1): 012197.
    [12]
    侯永, 袁建民.第一性原理对金的高压相变和零温物态方程的计算[J].物理学报, 2007, 56(6): 3458-3463.

    Hou Y, Yuan J M. First-principle calculations of phase transitions and equation of state at T=0 K for gold[J]. Acta Physica Sinica, 2007, 56(6): 3458-3463. (in Chinese)
    [13]
    Kresse G, Furthmuller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set[J]. Phys Rev B, 1996, 54(16): 11169-11186. doi: 10.1103/PhysRevB.54.11169
    [14]
    Kresse G, Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method[J]. Phys Rev B, 1999, 59(3): 1758-1775. doi: 10.1103/PhysRevB.59.1758
    [15]
    Hedin L, Lundqvist B I. Explicit local exchange-correlation potentials[J]. J Phys C Solid State Phys, 1971, 4(14): 2064-2083. doi: 10.1088/0022-3719/4/14/022
    [16]
    Perdew J P, Chevary J A, Vosko S H, et al. Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation[J]. Phys Rev B, 1992, 46(11): 6671-6687. doi: 10.1103/PhysRevB.46.6671
    [17]
    Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple[J]. Phys Rev Lett, 1996, 77(18): 3865-3868. doi: 10.1103/PhysRevLett.77.3865
    [18]
    Murnaghan F D. The compressibility of media under extreme pressures[J]. Proc Natl Acad Sci USA, 1944, 30(9): 244-247. doi: 10.1073/pnas.30.9.244
    [19]
    Takemura K, Dewaele A. Isothermal equation of state for gold with a He-pressure medium[J]. Phys Rev B, 2008, 78(10): 104119. doi: 10.1103/PhysRevB.78.104119
    [20]
    Heinz D L, Jeanloz R. The equation of state of the gold calibration standard[J]. J Appl Phys, 1984, 55(4): 885-893. doi: 10.1063/1.333139
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