• Korean Journal of Materials Research
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• v.24 no.4
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• pp.175-179
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• 2014

Ti and Ti alloys have been extensively used in the medical and dental fields because of their good corrosion resistance, high strength to density ratio and especially, their low elastic modulus compared to other metallic materials. Recent trends in biomaterials research have focused on development of metallic alloys with elastic modulus similar to natural bone, however, many candidate materials also contain toxic elements that would be biologically harmful. In this study, new Ti based alloys which do not contain the toxic metallic components were developed using a theoretical method (DV-$X{\alpha}$). In addition, alloys were developed with improved mechanical properties and corrosion resistance. Ternary Ti-Ag-Zr alloys consisting of biocompatible alloying elements were produced to investigate the alloying effect on microstructure, corrosion resistance, mechanical properties and biocompatibility. The effects of various contents of Zr on the mechanical properties and biocompatibility were compared. The alloys exhibited higher strength and corrosion resistance than pure Ti, had antibacterial properties, and were not observed to be cytotoxic. Of the designed alloys' mechanical properties and biocompatibility, the Ti-3Ag-0.5Zr alloy had the best results.

• Korean Journal of Materials Research
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• v.12 no.1
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• pp.44-47
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• 2002

DV(Discrete Variation)-X${\alpha}$ cluster calculation was employed to calculate the electronic states of ${\gamma}'- Fe_4N$ which was one of iron nitride phases synthesized from plasma ion nitriding to improve surface hardness and wear resistance. The result of calculated electron density of states for Fe was similar to the result of band calculation. The cluster used for calculation of electronic states of ${\gamma}'-Fe_4N$ was based on $Fe_{14}N$ cluster which comprises 15 atoms. Finally the electronic states of ${\gamma}'- Fe_4N$ such as net-charge, band order, energy level, electron wave-function, and contour map for electron density were derived by the calculation.

• Korean Journal of Metals and Materials
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• v.49 no.9
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• pp.739-745
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• 2011

Beta-type alloys are the most versatile class of titanium alloys. They offer the highest strength to weight ratios and very attractive combinations of strength, toughness, and fatigue resistance inlarge cross sections [1]. The present study was made to obtain useful information for the design of ${\beta}$-type titanium alloys with high-strength properties by using the $DV-X{\alpha}$ method. Employing two calculated parameters, the bond order (Bo) and the d-orbital energy level (Md) of alloying elements in ${\beta}$-type titanium alloy was introduced and used for prediction of mechanical properties. Thus, high-strength titanium alloys were designed by calculating the Md and Bo values of the previous and present titanium alloys.

• Proceedings of the Materials Research Society of Korea Conference
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• 1998.11a
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• pp.104-104
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• 1998

• Proceedings of the Materials Research Society of Korea Conference
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• 1998.11a
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• pp.119-119
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• 1998

• Korean Journal of Crystallography
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• v.14 no.1
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• pp.16-23
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• 2003

The electronic structure and chemical bonding of β-MnO₂ were theoretically investigated by DV-X/sub α/ (the discrete variation X/sub α/) method. which is a sort of the first principle molecular orbital method using Hatre-Fock-Slater approximation. The calculations on several cluster models having different sizes were carried out for the determination of a model suited for analyzing bulk state. The Mn/sub 15/O/sub 56/ model was selected as a sufficiently suitable model for the calculation of electronic state and chemical bonding by the comparison of the calculated XPS (X-ray photo-electron spectrum) and experimentally measured XPS. By using this model, the electron energy level, the density of state, the bond overlap population, the charge density distribution, and the net ionic transfer between cations and anions were calculated and discussed.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2003.11a
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• pp.99-102
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• 2003

The electronic structure of ${\beta}-MnO_2$ having impurities in the site of Mn 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 $[Mn_{14}MO_{56}]^{-52}$ (M = transient metals). Madelung potential and spin polarization were considered for more exact calculations. As results of calculations, the energy levels of all electron included in the model were obtained. The energy band gap and positions of impurity levies were discussed in association with impurity 34 orbital that seriously affect electrical properties of $MnO_2$. It was shown that the energy band gap decreased with the increase of the atomic number of transient metal impurity.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2004.07a
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• pp.309-312
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• 2004

The electronic structure of ZnO oxide semiconductor having high optical transparency and good electric conductivity 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 electrical and optical properties of ZnO are seriously affected by the addition of impurities. The imnurities are added to ZnO in order to increase the electric conductivity of an electrode without losing optical transparency. In this study, the effect of impurities of III and IV family on the band structure, impurity levels and the density of state of ZnO were investigated. The cluster model used for calculations was $[MZn_{50}O_{53}]^{-2}$(M=elements belonging to III and IV family).

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2005.07a
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• pp.172-173
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• 2005

The electronic state of ZnO doped with Y was calculated using the density functional theory. In this study, the program used for the calculation on theoretical structures of ZnO and doped ZnO was Vienna Ab-initio Simulation Package (VASP), which is a sort of pseudo potential method. The detail of electronic structure was obtained by the descrite variational $X\alpha$ (DV-$X\alpha$) method, which is a sort of molecular orbital full potential method. The optimized crystal structures obtained by calculations were compared to the measured structure. The density of state and energy levels of dopant elements was shown and discussed in association with optical properties.

• Korean Journal of Metals and Materials
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• v.46 no.9
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• pp.604-608
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• 2008

The layered compounds vanadium disulfide($VS_2$) and vanadium dioxide($VO_2$) intercalated with Li are investigated for using the Discrete Variational $(DV)-X{\alpha}$ molecular orbital method. The chemical bonding properties of the atoms were examined by bond overlap population of electronic states. The plot of density of states supports the covalent bonding properties by showing the overlap between the atoms. There is a strong tendency of covalent bonding between V-S and V-O. The intensity of covalent bonding of $VS_2$ is stronger than $VO_2$. The net charge of $LiVO_2$ is higher than that of $LiVS_2$. This results of the calculation of $VO_2$ and $VS_2$ indicate that $(DV)-X{\alpha}$ method can be widely applied in the new practical materials.