First principle calculation of elastic and thermodynamic properties of stishovite

doi:10.1088/1674-1056/19/12/127103

中国物理B ›› 2010, Vol. 19 ›› Issue (12): 127103-127103.doi: 10.1088/1674-1056/19/12/127103

First principle calculation of elastic and thermodynamic properties of stishovite

曾召益¹, 刘勋², 周显明²

(1)College of Physical Science and Technology, Sichuan University, Chengdu 610065, China; (2)Laboratory for Shockwave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China;College of Physical Science and Technology, Sichuan University, Chengdu 610065, China

收稿日期:2010-02-01 修回日期:2010-04-07 出版日期:2010-12-15 发布日期:2010-12-15
基金资助:
Project supported by the Science and Technology Foundation of the China Academy of Engineering Physics (Grant No. 2008B0101001).

First principle calculation of elastic and thermodynamic properties of stishovite

Liu Xun(刘勋)^a)b), Zhou Xian-Ming(周显明)^a)b)†, and Zeng Zhao-Yi(曾召益)^b)

^a Laboratory for Shockwave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China; ^b College of Physical Science and Technology, Sichuan University, Chengdu 610065, China

Received:2010-02-01 Revised:2010-04-07 Online:2010-12-15 Published:2010-12-15
Supported by:
Project supported by the Science and Technology Foundation of the China Academy of Engineering Physics (Grant No. 2008B0101001).

摘要/Abstract

摘要： Using ab initio plane-wave pseudo-potential density functional theory method, the elastic constants and band structures of stishovite were calculated. The calculated elastic constants under ambient conditions agree well with previous experimental and theoretical data. C₁₃, C₃₃, C₄₄, and C₆₆ increase nearly linearly with pressure while C₁₁ and C₁₂ show irregularly changes with pressure over 20 GPa. The shear modulus (C₁₁-C₁₂)/2 was observed to decrease drastically between 40 GPa and 50 GPa, indicating acoustic mode softening in consistency with the phase transition to CaCl₂-type structure around 50 GPa. The calculated band structures show no obvious difference at 0 and 80 GPa, being consistent with the high incompressibility of stishovite. With a quasi-harmonic Debye model, thermodynamic properties of stishovite were also calculated and the results are in good agreement with available experimental data.

Abstract: Using ab initio plane-wave pseudo-potential density functional theory method, the elastic constants and band structures of stishovite were calculated. The calculated elastic constants under ambient conditions agree well with previous experimental and theoretical data. C₁₃, C₃₃, C₄₄, and C₆₆ increase nearly linearly with pressure while C₁₁ and C₁₂ show irregularly changes with pressure over 20 GPa. The shear modulus (C₁₁-C₁₂)/2 was observed to decrease drastically between 40 GPa and 50 GPa, indicating acoustic mode softening in consistency with the phase transition to CaCl₂-type structure around 50 GPa. The calculated band structures show no obvious difference at 0 and 80 GPa, being consistent with the high incompressibility of stishovite. With a quasi-harmonic Debye model, thermodynamic properties of stishovite were also calculated and the results are in good agreement with available experimental data.

Key words: first principle, elastic constants, thermal properties, quasi-harmonic Debye model

中图分类号: (Elasticity)

62.20.D-

65.40.G- (Other thermodynamical quantities) 71.15.Dx (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.20.Ps (Other inorganic compounds) 81.40.Jj (Elasticity and anelasticity, stress-strain relations)

刘勋, 周显明, 曾召益. First principle calculation of elastic and thermodynamic properties of stishovite[J]. 中国物理B, 2010, 19(12): 127103-127103.

Liu Xun(刘勋), Zhou Xian-Ming(周显明), and Zeng Zhao-Yi(曾召益). First principle calculation of elastic and thermodynamic properties of stishovite[J]. Chin. Phys. B, 2010, 19(12): 127103-127103.

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First principle calculation of elastic and thermodynamic properties of stishovite

First principle calculation of elastic and thermodynamic properties of stishovite

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