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氧化钙高压弹性常数的理论计算(英文) 被引量：1

Theoretical calculation of elastic constants of CaO under high pressure
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摘要 用平面波赝势密度泛函方法和准谐德拜模型,计算了面心立方结构氧化钙的弹性性质,得到的平衡晶格参数与实验值和其他理论值符合得较好.还得到了0-170 GPa压力范围的弹性常数,弹性模量及弹性各向异性参量,与Tsuchiya和Kawamura的理论值相符. The elastic properties of fcc structure CaO are investigated by ab initio plane-wave pseudopotential density functional theory method and the quasi-harmonic Debye model. The equilibrium lattice parameters obtained are consistent with the experimental data and those by others. The dependences of the elastic constants, the aggregate elastic modulus, and the elastic anisotropic parameter on pressure have also been discussed. Our results agree well with those by Tsuchiya and Kawamura.
作者 程艳 邓烨 逯来玉
机构地区 四川大学物理科学与技术学院
出处 《四川大学学报（自然科学版）》 CAS CSCD 北大核心 2007年第4期930-932,共3页 Journal of Sichuan University(Natural Science Edition)
基金 国家自然科学基金(10576020)
关键词 弹性常数 各向异性 氧化钙 elastic constants, anisotropy, CaO
分类号 O56 [理学—原子与分子物理]
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参考文献13

  • 1Richet P,Mao H K,Bell P M.Static compression of CaO to 1.35 Mbar[J].J Geophys Res,1988,93:15279.
  • 2Chang Z P,Graham E K.Elastic properties of oxides in the NaCl-structure[J].J Phys Chem Solids,1977,38:1355.
  • 3Meol M J,Hemley R J,Boyer L L.Potential-induced breathing model for the elastic moduli and high-pressure behabior of the cubic alkaline-earth oxides[J].Phys Rev B,1986,33:8685.
  • 4Mehl M J,Cohen R E,Krakauer H.Linearized augmented plane wave electronic structure calculations for MgO and CaO[J].J Geophys Res,1988,93:800.
  • 5Karki B B,Crain J.Structure and elasticity of CaO at high pressure[J].J Geophys Res,1998,103:12405.
  • 6Tsuchiya T,Kawamura K.Systematics of elasticity:ab initio study in B1-type alkaline earth oxides[J].J Chem Phys,2001,114:10086.
  • 7Payne M C,Teter M P,Allen D C,et al.Iterative minimization techniques for ab initio total-energy calculations:molecular dynamics and conjugate gradients[J].Rev Mod Phys,1992,64:1045.
  • 8Milman V,Winkler B,White J A,et al.Electronic structure,properties,and phase stability of inorganic crystals:A pseudopotential plane-wave study[J].Int J Quantum Chem,2000,77:895.
  • 9Blanco M A,Francisco E,Luana V.Gibbs:isothermalisobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model[J].Comput Phys Commun,2004,158:57.
  • 10Perdew J P,W ang Y.Accurate and simple analytic representation of the electron-gas correlation energy[J].Phys Rev B,1992,45:13244.

同被引文献22

  • 1Kunz A B.Study of electronic structure of twelve alkali halides crystals[J].Phys Rev B,1982,26(4):2056.
  • 2Wang Y S,Nordliander P,Tolk N H.Extend Hückel theory for ionic molecular and solids An application to alkali halides[J].J Chem Phys,1988,89(1):4163.
  • 3Westbrook J H,Fleischer R L.Intermetallic compounds:principles and practice[M].New York:Wiley Press,1994.
  • 4Peun T,Lauterjung J,Hinze E.Density functional theory for calculation of elastic properties of orthorhombic crystals:application to TiSi2[J].Nucl Instrum Methods Phys Res B,1995,97:487.
  • 5Voigt W,Lehrbuch der Kristallphysik Taubner[M].Leipzig:Teubner,1928.
  • 6Jaswal S S,Robert J.Hardy velocity of second sound in LiF and NaI[J].Phys Rev B,1972,5(2):753.
  • 7Clator R N,Marshall B J.Specific heat and elastic constants of sodium iodide at low temperatures[J].Phys Rev,1960,120:332.
  • 8Cowley R A,Cochran W.Lattice dynamics of alkali halide crystals.III.Theoretical[J].Phys Rev,1963,131:1030.
  • 9Ghandehari K,Akella J,Weir S T,et al.Phase stability and EOS of orthorhombic high-pressure phase of NaI to 204 GPa[J].J Phys Chem Solid,2000,61:1883.
  • 10MengCM JiGF TangJY.Theoretical calculation of solid Ar elastic constants.原子与分子物理学报,2005,22:234-234.

引证文献1

四川大学学报（自然科学版）
2007年 第4期

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