• Proceedings of the Materials Research Society of Korea Conference
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• 2003.11a
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• pp.79-79
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• 2003

리튬은, 세라믹스, 2차전지, 냉매흡착제, 촉매, 의약품등 넓은 분야에 이용되고 있다. 하지만, 자원으로서 리튬의 양은 한정되어 있으며, 리튬의 안정적인 확보는 장래 에너지공급 둥을 고려할 때 매우 중요한 문제의 하나로 대두되고 있다. 이와 같이 리튬의 안정적인 공급을 위한 해결수단으로써 리튬을 바다에서 채취하고자 하는 연구가 주목을 받고 있다. 본 연구는 리튬이온 흡착제 성능을 높이기 위해 새로 개발된 스피넬형 L $i_{1.6}$M $n_{1.6}$ $O_4$의 전자상태 및 화학결합을 통하여, 리튬 이온의 거동 및 각 원자간의 상호작용에 대해 알아보는 것을 목적으로 하고 있다. 연구방법으로는 DV-X$\alpha$분자궤도법(1-3)을 이용한 클러스터계산을 수행했고, 멀리켄의 전자밀도 해석을 통해 각 원자의 이온성 및 각 원자간의 상호작용에 대해 고찰했다.다.다.

• Proceedings of the Materials Research Society of Korea Conference
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• 2003.11a
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• pp.215-215
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• 2003

현재 이용되고 있는 위상 변위 마스크, 즉 Cr 계열의 마스크나 MoSiON 마스크는 DUV지역에서 낮은 굴절률을 갖는다. 그 겯과 마스크의 두께가 90 nm 이상이 되고, 웨이퍼에서 패턴 형성 시 에러율이 증가하게 된다. 본 연구에서는 DUV 지역에서 굴절률이 높을 것이라고 예상되는 Zr과 Hf의 oxide를 위상 변위 마스크 물질의 선정하고 각 물질의 전자 상태와 천이 상태를 분석하여 위상변위 마스크로써의 이용가능성을 연구하자 한다. 상온에서 Zr, Hf oxide의 안정한 구조는 cubic 구조와 monoclinic 구조이다. 현재 cubic 구조의 Zr, Hf oxide에 대한 전자 상태는 연구가 많이 되어 있는 반면 monoclinic 구조에서의 전자상태 연구는 미흡하다. 본 연구에서는 monoclinic 구조를 이용하여 Zr, Hf oxide의 클러스터 모델을 제작하였다. 제작된 클러스터 모델에 대하여 DV-X$\alpha$ 계산법을 적용, 기저상태의 전자상태를 계산하였다. 그리고 각 모델에서 Zr L-edge, Hf L-edge 그리고 O K-edge의 천이상태를 연구하여, 기저 상태의 전자상태와 천이상태를 연구하여 광학 성질과의 연관성을 연구하고자 하였다.

• 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.