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Volume 21 Issue 5
Oct 2010
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Yusuke Usui, Taku Tsuchiya. Ab Initio Two-Phase Molecular Dynamics on the Melting Curve of SiO2. Journal of Earth Science, 2010, 21(5): 801-810. doi: 10.1007/s12583-010-0126-9
Citation: Yusuke Usui, Taku Tsuchiya. Ab Initio Two-Phase Molecular Dynamics on the Melting Curve of SiO2. Journal of Earth Science, 2010, 21(5): 801-810. doi: 10.1007/s12583-010-0126-9

Ab Initio Two-Phase Molecular Dynamics on the Melting Curve of SiO2

doi: 10.1007/s12583-010-0126-9
Funds:  This study was supported by the Japan Society for the Promotion of Science (No. 21740330) to Yusuke Usui, (No. 19740331) to Taku Tsuchiya, and a fellowship from the Global-COE program "Deep Earth Mineralogy" to Yusuke Usui
More Information
  • Corresponding author: Yusuke Usui, usui@sci.ehime-u.ac.jp
  • Received Date: 04 Apr 2010
  • Accepted Date: 20 May 2010
  • Publish Date: 01 Oct 2010
  • Ab initio two-phase molecular dynamics simulations were performed on silica at pressures of 20–160 GPa and temperatures of 2 500–6 000 K to examine its solid-liquid phase boundary. Results indicate a melting temperature (Tm) of 5 900 K at 135 GPa. This is 1 100 K higher than the temperature considered for the core-mantle boundary (CMB) of about 3 800 K. The calculated melting temperature is fairly consistent with classical MD (molecular dynamics) simulations. For liquid silica, the O-O coordination number is found to be 12 along the Tm and is almost unchanged with increasing pressure. The self-diffusion coefficients of O and Si atoms are determined to be 1.3×10−9–3.3×10−9 m2/s, and the viscosity is 0.02–0.03 Pa·s along the Tm. We find that these transport properties depend less on pressure in the wide range up of more than 135 GPa. The eutectic temperatures in the MgO-SiO2 systems were evaluated and found to be 700 K higher than the CMB temperature, though they would decrease considerably in more realistic mantle compositions.

     

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