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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 |
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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.
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Received: 01 February 2010
Revised: 07 April 2010
Accepted manuscript online:
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PACS:
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62.20.D-
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(Elasticity)
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65.40.G-
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(Other thermodynamical quantities)
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71.15.Dx
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(Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction))
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.Ps
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(Other inorganic compounds)
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81.40.Jj
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(Elasticity and anelasticity, stress-strain relations)
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Fund: Project supported by the Science and Technology Foundation of the China Academy of Engineering Physics (Grant No. 2008B0101001). |
Cite this article:
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 2010 Chin. Phys. B 19 127103
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