• Proceedings of the Materials Research Society of Korea Conference
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• 1996.05a
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• pp.78-78
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• 1996

• Korean Journal of Materials Research
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• v.17 no.12
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• pp.637-641
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• 2007

The total energy and strength of Mg alloy doped with Al, Ca and Zn, were calculated using the density functional theory. The calculations was performed by two programs; the discrete variational $X{\alpha}\;(DV-X{\alpha})$ method, which is a sort of molecular orbital full potential method; Vienna Ab-initio Simulation Package (VASP), which is a sort of pseudo potential method. The fundamental mixed orbital structure in each energy level near the Fermi level was investigated with simple model using $DV-X{\alpha}$. The optimized crystal structures calculated by VASP were compared to the measured structure. The density of state and the energy levels of dopant elements was discussed in association with properties. When the lattice parameter obtained from this study was compared, it was slightly different from the theoretical value but it was similar to Mk, and we obtained the reliability of data. A parameter Mk obtained by the $DV-X{\alpha}$ method was proportional to electronegativity and inversely proportional to ionic radii. We can predict the mechanical properties because $\Delta{\overline{Mk}}$is proportional to hardness.

• Korean Journal of Crystallography
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• v.16 no.1
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• pp.30-37
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• 2005

• Proceedings of the Korean Ceranic Society Conference
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• 2000.10a
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• pp.114.2-114
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• 2000

• Proceedings of the Materials Research Society of Korea Conference
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• 1993.11a
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• pp.75-76
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• 1993

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2004.11a
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• pp.218-221
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• 2004

The electronic state of ZnO doped with Al, Ga and In, which belong to III family elements in periodic table, 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 describe variational $X{\alpha}(DV-X{\alpha})$(DV-Xa) 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 properties.

• Korean Journal of Materials Research
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• v.12 no.4
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• pp.274-278
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• 2002

Discrete-variational(DV)-$X{\alpha}$ method was applied to investigate the electronic structures of spinel- type manganese oxide which is well known to the high performance adsorbent or cathode material for lithium ion. The results of DOS(density of states) and Mulliken population analysis showed that Li was nearly fully ionized and interactions between Mn and O were strong covalent bond. The effective charge of Li and Mn was +0.77 and +1.44 respectively and the overlap population between Mn and O was 0.252 in $LiMn_2O_4$. These results from DV-X$\alpha$ method were well coincided with the experimental result by XPS analysis and supported the feasibility of theoretical interpretation for the $LiMn_2O_4$ compound.

• Proceedings of the Materials Research Society of Korea Conference
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• 2003.11a
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• pp.220-220
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• 2003

최근, Cu기판 위에 YBaCuO$_{7-x}$ 초전도체를 입혀 초전도 선재를 제작하려는 연구가 이루어지고 있으며 이 과정에서 CuO와 Cu$_2$O가 생성된다는 보고가 있다. CuO 및 Cu$_2$O의 생성은 초전도 선재의 전기전도적 특성 및 기계적 특성에 상당한 영향을 끼칠 수 있다. 따라서 CuO와 Cu$_2$O에 대한 연구가 필요하다고 할 수 있다. 본 연구에서는 DV-X$\alpha$ 분자궤도법을 통해 CuO와 Cu$_2$O에 대한 (Cu$_{29}$ O$_{58}$ )$^{58-}$ , (Cu$_{52}$ O$_{19}$ )$^{14+}$ 모델을 이용하여 전자상태계산을 하였다. CuO, Cu$_2$O의 valence orbital level 구조 및 DOS (Density of State)를 통해 Cu원자와 O원자간의 공유결합 세기를 측정하였으며 CuO, Cu$_2$O 서로간의 차이점을 분석하였다.

• Korean Journal of Materials Research
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• v.17 no.5
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• pp.250-255
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• 2007

The alloying effects on the electronic structures of Zinc are investigated using the relativistic $DV-X{\alpha}molecular$ orbital method in order to obtain useful information for alloy design. A new parameter which is the d obital energy level(Md) and the bonder order(Bo) of alloying elements in Zinc was introduced and used for prediction of the mechanical properties. The Md correlated with the atomic radius and the electronegativity of elements. The Bo is a measure of the strength of the covalent bond between M and X atoms. First-principles calculations of electronic structures were performed with a series of models composed of a MZn18 cluster and the electronic states were calculated by the discrete variational- $X{\alpha}method$ by using the program code SCAT. The central Zinc atom(M) in the cluster was replaced by various alloying elements. In this study energy level structures of pure Zinc and alloyed Zinc were calculated. From calculated results of energy level structures in MZn18 cluster, We found Md and Bo values for various elements of Zn. In this work, Md and Bo values correlated to the tensile strength for the Zn. These results will give some guide to design of zinc based alloys for high temperature applications and it is possible the excellent alloys design.

• 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.