• Korean Journal of Mineralogy and Petrology
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• v.33 no.1
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• pp.1-10
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• 2020

The atomic structures of silicate liquids at high pressure provide insights into the transport properties including thermal conductivities or elemental partitioning behavior between rocks and magmas in Earth's interior. Whereas the local electronic structure around silicon may vary with the arrangement of the nearby oxygens, the detailed nature of such relationship remains to be established. Here, we explored the atomic origin of the pressure-induced changes in the electronic structure around silicon by calculating the partial electronic density of states and L₃-edge X-ray absorption spectra of SiO₂ polymorphs. The result showed that the Si PDOS at the conduction band varies with the crystal structure and local atomic environments. Particularly, d-orbital showed the distinct features at 108 and 130 eV upon the changes in the coordination number of Si. Calculated Si XAS spectra showed features due to the s,d-orbitals at the conduction band and varied similarly with those observed in s,d-orbitals upon changes in the crystal structures. The calculated Si XAS spectrum for α-quartz was analogous to the experimental Si XRS spectrum for SiO₂ glass, implying the overall similarities in the local atomic environments around the Si. The edge energies at the center of gravity of XAS spectra were closely related to the Si-O distance, thus showing the systematic changes upon densification. Current results suggest that the Si L_2,3-edge XRS, sensitive probe of the Si-O distance, would be useful in unveiling the densification mechanism of silicate glasses and melts at high pressure.

• Journal of the Mineralogical Society of Korea
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• v.31 no.1
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• pp.13-22
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• 2018

Aluminum silicates ($Al_2SiO_5$) undergo phase transitions among kyanite, andalusite, and sillimanite depending on temperature and pressure conditions. The minerals are often used as an important indicator of the degree of metamorphism for certain metamorphic rocks. In this study, we have applied classical molecular dynamics (MD) simulations and density functional theory (DFT) to the aluminum silicates. We examined the crystal structures as a function of applied pressure and the corresponding stabilities based on calculated enthalpies at each pressure. In terms of the lattice parameters, both methods showed that the volume decreases as the pressure increases as observed in the experiment. In particular, DFT results differed from experimental results by much less than 1%. As to the relative stability, however, both methods showed different levels of accuracy. In the MD simulations, a transition pressure at which the relative stability between two minerals reverse could not be determined because the enthalpies were insensitive to the applied pressure. On the other hand, in DFT calculations, the relative stability relation among the three minerals was consistent with experiment, although the transition pressure was strongly dependent on the choice of the electronic exchange-correlation functional.

• Resources Recycling
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• v.5 no.4
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• pp.32-41
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• 1996

The objective of this study was to investigate the facton affecting the property of CaCO, farmed from CaClz-Na,CO,-HiOsystem. The effcct of the concentmtlon of reaclants, impurity, the pH of reaction, the addition of sccd crystal, and injectingvelocity af reaclant solution an thc yield oI CaCO; polymorphs. parlide size and whiteness of CaCO, were investigated. Thcmqor resulls are ;o fallows; I The optimum concentratinn of reildilnts for forming vaterlte and aragonite is the range of 0.1-1.0 mol/l, when the yicld of vittcrite and araga~nles howed 7542% and XU-90%. respedively. 2. Among thc composition of impunticscontained h limestone, Fe' decrease the wh~tcness nf CaCO;. md Mg" increase the yield of aragonite. 3. The pHrange of vaterite and aragonite are formed with high yield is 8-11, and Calcite is famed in pH 6-8 with big particle size of 1over and in pH 11-13 with small particle size of I under. 4. The yicld of calcite and aragonite was increased by addingthc seed cryst.al nf itself.d cryst.al nf itself.

• Journal of the Mineralogical Society of Korea
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• v.23 no.4
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• pp.403-411
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• 2010

Essentials of understanding the geochemical evolution and geophysical processes in Earth's system are macroscopic properties and atomistic (and electronic) structures of Earth materials. Recent advances in quantum calculations based on the density functional theory allow us to unveil the previously unknown details of local atomic structures in diverse silicates in Earth's interior. Here, we report the O K-edge ELNES (energy-loss near-edge structure; ELNES) spectra and PLDOS (partial local density of states) for oxygen atoms in ${\alpha}$-quartz and stishovite using the quantum calculations based on FP-LAPW (full potential linearized augmented plane wave). The calculated O K-edge ELNES spectrum of ${\alpha}$-quartz shows a strong peak at ~538 eV due to comer-sharing oxygen linking two $SiO_4$ tetrahedra and that for stishovite shows two distinct peaks at ~537 and ~543 eV corresponding to edge-sharing oxygen linking $SiO_6$ octahedra. The significant differences in spectral features of O K-edge ELNES spectra suggest that the O K-edge features can be useful indicator to distinguish various oxygen sites in diverse crystal and amorphous silicates in the Earth's interior.

• The Journal of the Petrological Society of Korea
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• v.11 no.1
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• pp.17-28
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• 2002

This study has been designed to elucidate the petrography and geochemical characteristics of the Taeheung-ri lava in southeastern Jeju Island. The lava is divided into the alkaline basalt and tholeiitic basalt. More than 4 layers of tholeiitic basalt are overlain by layers of alkaline basalt. Compared with alkaline basalt, tholeiitic basalt has lower contents of $K_2O$, $P_2O_5$, Ba and Ta, but slight higher contents of $SiO_2$ and CaO. The contents of Ba and Rb of all basalts are enriched, but those of Ni and Cr are depleted compared with primitive mantle compositions. All basalts show inclined chondrite-normalized REE patterns with LREE enriched more than HREE and alkaline basalt has relatively higher. The basalts of this study area are plotted in the field of within plate basalt on the tectonomagmatic discrimination diagram. Tholeiitic basalt has higher ratios of Zr/Nb, Y/Nb, and $Al_2O_3/P_2O_5$ than alkaline basalt. Both tholeiitic and alkaline basalt are similar in their K/Ba ratios. The geochemical data suggest that the parental magma of both basalts might be produced by different degrees of partial melting of similar source mantle. The tholeiitic basalt formed by higher degree of partial melting than the alkaline basalt.