• 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 Korean Institute of Telematics and Electronics
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• v.26 no.1
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• pp.38-47
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• 1989

Calculated results for subband structures of electrons in GaInAs/InP hegerojunctions are presented, and their sensitivity to two parameters background impurity concentrations in the GaInAs, heterojunction barrier height-is examined. Energy levels, Fermi level and population of the ground energy level are increased with background impurity concentrations. The difference of the ground and first-excited energy levels is also increased with the increase of barrier height. However, the difference of the energy levels is almost invariable with barier height. But, population of the ground energy level decreases, but that of the first-excited energy level shows a slight increase.

• Bulletin of the Korean Chemical Society
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• v.35 no.12
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• pp.3495-3501
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• 2014

A novel crystal, the mono-protonated metformin acetate (1), was obtained and characterized by elemental analysis, IR spectroscopy and X-ray crystallography. It was found that one of the imino group in the metformin cation was protonated along with the proton transfer from the secondary amino group to the other imino group. Its crystal structure was then compared with the previously reported diprotonated metformin oxalate (2). The difference between them is that the mono-protonated metformin cations can be linked by hydrogen bonding to form dimers while the diprotonated metformin cations cannot. Both of them are stabilized by intermolecular hydrogen bonds to assemble a 3-D supermolecular structure. The four potential tautomer of the mono-protonated metformin cation (tautomers 1a, 1b, 1c and 1d) were optimized and their single point energies were calculated by Density Functional Theory (DFT) B3LYP method based on the Polarized Continuum Model (PCM) in water, which shows that the most likely existed tautomer in human cells is the same in the crystal structure. Based on the optimized structure, their Wiberg bond orders, Natural Population Analysis (NPA) atomic charges, molecular electrostatic potential (MEP) maps were calculated to analyze their electronic structures, which were then compared with the corresponding values of the diprotonated metformin cation (cation 2) and the neutral metformin (compound 3). Finally, the possible tautomeric mechanism of the mono-protonated metformin cation was discussed based on the observed phenomena.

• Smart Structures and Systems
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• v.19 no.1
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• pp.1-10
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• 2017

The operation of subway trains induces secondary structure-borne vibrations in the nearby underground spaces. The vibration, along with the associated noise, can cause annoyance and adverse physical, physiological, and psychological effects on humans in dense urban environments. Traditional tethered instruments restrict the rapid measurement and assessment on such vibration effect. This paper presents a novel approach for Wireless Smart Sensor (WSS)-based autonomous evaluation system for the subway train-induced vibrations. The system was implemented on a MEMSIC's Imote2 platform, using a SHM-H high-sensitivity accelerometer board stacked on top. A new embedded application VibrationLevelCalculation, which determines the International Organization for Standardization defined weighted acceleration level, was added into the Illinois Structural Health Monitoring Project Service Toolsuite. The system was verified in a large underground space, where a nearby subway station is a good source of ground excitation caused by the running subway trains. Using an on-board processor, each sensor calculated the distribution of vibration levels within the testing zone, and sent the distribution of vibration level by radio to display it on the central server. Also, the raw time-histories and frequency spectrum were retrieved from the WSS leaf nodes. Subsequently, spectral vibration levels in the one-third octave band, characterizing the vibrating influence of different frequency components on human bodies, was also calculated from each sensor node. Experimental validation demonstrates that the proposed system is efficient for autonomously evaluating the subway train-induced ambient vibration of underground spaces, and the system holds the potential of greatly reducing the laboring of dynamic field testing.

• Journal of the Korean Magnetics Society
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• v.18 no.6
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• pp.211-216
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• 2008

The effects of Si impurity on electronic structures and magnetism of bcc Fe are investigated by using a first-principles method by considering spin-orbit coupling. In order to describe the Si impurity, a 27 atomic bcc Fe supercell has been considered. The Kohn-Sham equation was solved in terms of the all-electron full-potential linearized augmented plane wave (FLAPW) method within the generalized gradient approximation (GGA). The effects of spin-orbit coupling were calculated self-consistently by considering spin-diagonal terms based on second variation method. For the ferromagnetic (FM) state without considering SOC, the spin magnetic moment of the Si impurity was calculated to be $-0.143{\mu}B$, while the magnetic moments of Fe atoms were calculated to be $2.214{\mu}B$, $2.327{\mu}B$, and $2.354{\mu}B$ in away from the Si atom, respectively. However, the FM state with considering SOC, the spin magnetic moment of the Si impurity was calculated to be $-0.144{\mu}B$, which is not affected significantly by SOC, but the spin magnetic moments of Fe atoms were calculated $2.189{\mu}B$, $2.310{\mu}B$, and $2.325{\mu}B$, respectively, which are much reduced value compared to those of the FM state without SOC. Comparing the total charge density and spin density, those features are thought to be originated by the screening distortions of the Fe $t_{2g}$ orbital, which can be obtained by considering SOC.