Journal
JOURNAL OF EARTH SCIENCE
Volume 21, Issue 5, Pages 801-810Publisher
CHINA UNIV GEOSCIENCES, BEIJING
DOI: 10.1007/s12583-010-0126-9
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Funding
- Japan Society for the Promotion of Science [21740330, 19740331]
- Global-COE program
- Grants-in-Aid for Scientific Research [21740330, 19740331] Funding Source: KAKEN
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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 (T-m) 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 T-m and is almost unchanged with increasing pressure. The self-diffusion coefficients of O and Si atoms are determined to be 1.3x10(-9)-3.3x10(-9) m(2)/s, and the viscosity is 0.02-0.03 Pas along the T-m. 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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