• Korean Journal of Materials Research
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• v.25 no.11
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• pp.642-646
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• 2015

Super alloys, which can be divided into three categories, i.e. Ni-base, Co-base, and Fe-base alloys, are widely used for high temperature applications. Since superalloys contain many alloying elements and precipitates, their chemistry and processing parameters need to be carefully designed. In this study, we designed a new Ni alloy to prevent corrosion due to water vapor and gases at high temperatures. The new alloy was designed using the theoretical value of the resulting energy electronic state calculation($DV-X{\alpha}$ method). The components that were finally used were Cr, Mo, and Ti, with Ni as a base. For these alloys, elements were selected in order to compare their values with that of the average theoretical basis for an Inconel 625 alloy. Finally, two kinds of Ni alloy were designed: Ni-28Cr-4Mo-2Ti and Ni-20Cr-10Mo-1Ti.

• Proceedings of the KIEE Conference
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• 2003.07c
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• pp.1535-1537
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• 2003

Manganese oxide electrode was designed to improve electrical conductivity for dimensionally stable anode(DSA) using discreet variation (DV)-X${\alpha}$ method. It was calculated in DV-X${\alpha}$ method that the addition of nickel to manganese oxide reduce the energy band gap of manganese oxide electrode. Therefore, it is estimated that nickel in 3 additive elements of Ti, Ni and Sn is the best candidate to improve the electrical conductivity of manganese oxide. The anodically deposited manganese oxide which was produced in 0.2M $MnSO_4$ and 0.2M (Mn,Ni)$SO_4$ solution had $MnSO_4$ structure which was identified by XRD. The $MnSO_4$ films produced in both solutions over than 50mA/$cm^2$ of current density and long deposition time of 600sec showed low adhesion with Ti substrate.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2003.11a
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• pp.148-151
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• 2003

The spin density of ${\beta}-MnO_2$ structure was theoretically investigated by $DV-X_{\alpha}$ (the discrete variation $X{\alpha}$) method, which is a sort of the first principle molecular orbital method using Hatre-Fock-Slater approximation. The used cluster model was $[Mn_{14}O_{56}]^{-52}$. The ${\beta}-MnO_2$ is a paramagnetic oxide semiconductor material having the energy band gap of 0.18 eV and an 3 loan-pair electrons in the 3d orbital of an cation. This material exhibits spin-only magnetism and has the magnetic ordering temperature of 94 K. Below this temperature its magnetism appears as antiferromagnetism. The calculations of electronic state showed that if the initial spin condition of input parameters changed, the magnetic state changed from paramagnetic to antiferromagnetic. When d orbital of all Mn atoms in cluster had same initial spin state as only up spin, paramagnetic spin density distribution appeared by the calculation. On the other way, d orbital had alternately changed spin state along special direction the resulted spin distribution showed antiferromagnetism.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.17 no.7
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• pp.691-696
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• 2004

The electronic state and chemical bonding of $\beta$-MnO$_2$ with transition metal dopants were theoretically investigated by DV-X$_{\alpha}$ (the discrete variational X$_{\alpha}$) method, which is a sort of the first principles molecular orbital method using the Hartree-Fock-Slater approximation. The calculations were performed with a $_Mn_{14}$ MO$_{56}$ )$^{-52}$ (M = transition metals) cluster model. The electron energy level, the density of states (DOS), the overlap population, the charge density distribution, and the net charges, were calculated. The energy level diagram of MnO$_2$ shows the different band structure and electron occupancy between the up spin states and down spin states. The dopant levels decrease between the conduction band and the valence band with the increase of the atomic number of dopants. The covalency of chemical bonding was shown to increase and ionicity decreased in increasing the atomic number of dopants. Calculated results were discussed on the basis of the interaction between transition metal 3d and oxygen 2p orbital. In conclusion it is expected that when the transition metals are added to MnO$_2$ the band gap decreases and the electronic conductivity increases with the increase of the atomic number of dopants. the atomic number of dopants.

• Korean Journal of Materials Research
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• v.12 no.11
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• pp.860-864
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• 2002

$Li^{+}$ extraction reactions with ion-exchange type lithium manganese oxide in an aqueous phase were examined using chemical and x-ray diffraction (XRD) analysis. In the process of extraction reaction, the lithium manganese oxide showed a topotactic extraction of $Li^{+ }$ in the aqueous phase mainly through an ion-exchange mechanism, and the $Li^{+}$ extracted samples indicated a high selectivity and a large capacity for $Li^{+}$ . The electronic structures and chemical bonding properties were also studied using a discrete variational (DV)-X$\alpha$ molecular orbital method with cluster model of (Li$Mn_{12}$ $O_{40}$ )$^{27-}$ for tetrahedral sites and ($Li_{7}$ Mn $O_{38}$ )$^{3}$ for octahedral site in $Li_{1.33}$ $Mn_{1.67}$ / $O_{4}$ respectively. Li in the manganese oxides is highly ionized in both sites, but the net charge of Li was greater for tetrahedral sites than octahedral. These calculations suggest that the tetrahedral sites have higher $Li^{+}$ $H^{+}$ exchangeability than the octahedral sites, and are preferable for the selective adsorption for L $i^{+}$ ions.s.

• Proceedings of the Materials Research Society of Korea Conference
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• 1994.11a
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• pp.1-1
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• 1994

;The electronic state calculations for various types of ceramic materials have beell performed by the use of $DV-X\;{\alpha}$ cluster method. The molecular orbital levels and wave functions for model clusters have been computed to study the electronic properties ami chemical bonding of the ceramics. For ${\beta}-sialon(Si_{6-z}Al_zO_zN_{8-z})$ which is a high temperature structural material based on ${\beta}-Si_3N_4$, we have made model cluster calculations to estimate the strength of chemical bonding between atoms by the Mulliken population analysis. It is found that the covalent bonding between Si and N atoms is very strong in pure ${\beta}-Si_3N_4$, but the covalency around solute atom is considerably weakened when Si atom is substituted by AI. This tendency is enhanced by an additional substitution of oxygen atom for N. The result calculated can well explain the experimental data of changes in mechanical properties such as the reductions of Young's modulus and Vickers hardness with increment of z-value in ${\beta}-sialon$. Various model clusters for transition metal oxides which show many interesting physical and chemical properties have also been calculated. High-valent perovskite-type iron oxides EMFe0_3E(M=Ca and Sr) possess very interesting magnetic and chemical properties. In these oxides, iron exists as $Fe^{4+}$ state, but the experimental measurement of Mossba~er effect suggests that disproportionation $2Fe^{4+}=Fe^{3+}+Fe^{5+}$ takes place for $CaFe0_3$ at low temperatures. The model cluster calculations for these compounds indicated the existence of considerably strong covalent bonding of Fe-O. The calculations of hyperfine interaction at iron neucleus show very good agreement with the experimental Mossbauer measurements. The result calculated also implies that the disproportionation reaction is strongly possible by assuming the quenching of breathing phonon mode at low temperatures.tures.

• Journal of the Korean institute of surface engineering
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• v.53 no.3
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• pp.95-103
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• 2020

In this study, the material used in the hot dip galvanizing equipment was poorly corrosion-resistant, so it was performed to solve the cost and time problems caused by equipment replacement. The theoretical calculation was performed using the DV-Xα method(Discrete Variational Local-density approximation method). The alloy (STS4XX series) of the equipment currently used has a martensite phase. Therefore, the theoretical calculation was performed by applying P4 / mmm, which is a tetragonal structure. The new alloy was chosen by designing theoretical values close to existing materials. Considering elements that contribute to corrosion, most have high prices. Therefore, the design was completed by adjusting the content using only the components of the reference material in the theoretical design. The final design alloys were chosen as D6 and D9. Designed D6 and D9 were dissolved and prepared using an induction furnace. After the heat treatment process was completed, the corrosion rate of the alloys was confirmed by using the potentiodynamic polarization test. The surface of the prepared alloys were processed horizontally and then polished to # 1200 using sand paper to perform potentiodynamic polarization test. Domestic products: 4.735 mpy (mils / year), D6: 0.9166 mpy, D9: 0.3372 mpy, alloys designed than domestic products had a lower corrosion rate. Therefore, the designed alloy was expected to have better erosion resistance.

• Proceedings of the Materials Research Society of Korea Conference
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• 2003.11a
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• pp.216-216
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• 2003

The layered nickel oxides (LiNiO$_2$) have been studied for possible use as cathode materials i3l 4V lithium batteries. Although LiCoO$_2$ has been known as the best candidate material for Li-ion batteries, which produces the best performance LiNiO$_2$ is generally accepted as an attractive cathode material, because of its various advantages such as lower cost higher discharge capacity and better reversibility. In this investigation, we calculated the electric state of LiNiO$_2$ using DV-X$\alpha$ molecular orbital method in order to obtain the information of chemical bonding among the Li, Ni and O. In LiNiO$_2$, alternate layers of Li and Ni occupy the octahedral sites of a cubic close packing of oxide ions, making up a rhombohedral structure with an R-3m space group, Li in 3a, Ni in 3b, and O in 6c sites. On the basis of this, we made the cluster model and studied ionization of each atoms and interaction between atoms according to Mullilcen population analysis.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.17 no.9
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• pp.988-993
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• 2004

Luminescence characteristics of Ag-doped ZnO as the quantum dot materials to increasing the efficiency on dye-sensitized solar cells (DSC) have been studied. Ag doped ZnO powder was produced by the self-sustaining combustion process using ultrasonic spraying heating method. Luminescence wavelength region of the ZnO by Ag doping was shifted to longer wavelength. Tn the case of the Ag doped ZnO powder, broad luminescence spectrum centered on 600nm was observed. On the other hand, we compared PL data of RTA treated ZnO:Ag film at various temperatures because the front electrode of solar cell was in need of the sintering process. In XRD and PL data for RTA treated film at the 500$^{\circ}C$ showed good property. And, it was found that the grain size wasn't growing but only optical property was changed. According to the result of XRD, PL, absorption, emission spectrum and DV-X${\alpha}$ used in theoretical calculation, it is considered to be possible to use Ag doped ZnO as quantum dot material for improving DSC efficiency.