• Bulletin of the Korean Chemical Society
• /
• 제21권7호
• /
• pp.720-726
• /
• 2000

The analytic gradient method for the equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) energy has been extended to employ a reduced molecular orbital (MO) space. Not only the innermost core MOs but also some of the outermost virtua l MOs can be dropped in the reduced MO space, and a substantial amount of computation time can be reduced without deteriorating the results. In order to study the magnitudes and trends of the effects of the dropped MOs, the geometries and vibrational properties of the ground and excited states of BF, CO, CN, N2, AlCl, SiS, P2, BCl, AIF, CS, SiO, PN and GeSe are calculated with different sizes of molecular orbital space. The 6-31 G* and the aug-cc-pVTZ basis sets are employed for all molecules except GeSc for which the 6-311 G* and the TZV+f basis sets are used. It is shown that the magnitudes of the drop-MO effects are about $0.005\AA$ in bond lengths and about 1% on harmonic frequencies and IR intensities provided that the dropped MOs correspond to (1s), (1s,2s,2p), an (1s,2s,2p,3s,3p) atomic orbitals of the first, the second, and the third row atoms, respectively. The geometries and vibrational properties of the first and the second excited states of HCN and HNC are calculated by using a drastically reduced virtual MO space as well as with the well defined frozen core MO space. The results suggest the possibility of using a very smalI MO space for qualitative study of valence excited states.

• 한국전기전자재료학회:학술대회논문집
• /
• 한국전기전자재료학회 2007년도 하계학술대회 논문집 Vol.8
• /
• pp.387-387
• /
• 2007

기능성 나노소자를 구현할 수 있는 나노 소재로 0차원 구조의 양자점(quantum dot)과 1차원 구조의 양자선 및 나노선(nanorod)이 제안되고 있다. 나노선의 경우 나노스케일의 dimension, 앙자 제한 효과, 탁월한 결정성, self-assembly, internal stress등 기존의 벌크형 소재에서 발견할 수 없는 새로운 기능성이 나타나고 있어서 바이오, 에너지, 구조, 전자, 센서 등의 분야에서 활용되고 있다. 현재 국내외적으로 널리 연구되고 있는 나노선으로는 Si 및 Ge, $SnO_2$, SiC, ZnO 등이 있으며 특히, ZnO는 우수한 물리적 전기적 특성과 함께 나노선으로의 합성이 비교적 쉬워 주목받고 있는 재료이다. ZnO의 합성방법으로는 thermal CVD, MOCVD, PLD, wet-chemistry 등 다양한 방법이 사용되고 있다. 특히 MOCVD 법은 수직 정렬된 ZnO 나노막대를 합성하기가 매우 용이하다. 본 실험에서는 자체개발된 MOCVD 장비를 이용한 일차원 ZnO 나노선을 성장하였다. 이러한 ZnO 나노선의 성장은 사파이어 기판과 실리콘 기판 위에서 이루어졌으며 기판의 종류와 격자상수 불일도에 따른 상이한 성장과정을 온도에 따른 나노선 성장에서 관찰할 수 있었다. 사파이어 기판의 경우, 240도의 온도에서는 박막형상을 지닌 ZnO가 온도가 320도 이상으로 상승하면서 나노선으로 변함을 보였고, 실리콘 기판의 경우 380도 이상에서 기울기률 가진 나노선을 관찰하였으며, 420도에서는 나노선을 관찰 할 수 없었다. 또한 PL 장비를 이용한 PL 강도와 성장과정을 연관하여 생각하였을 때, 나노선의 기물기가 PL 강도비과 연관성을 가진다는 것을 측정을 통해 확인하였다.

• 제어로봇시스템학회:학술대회논문집
• /
• 제어로봇시스템학회 1988년도 한국자동제어학술회의논문집(국내학술편); 한국전력공사연수원, 서울; 21-22 Oct. 1988
• /
• pp.620-626
• /
• 1988

GaAs solar cells may be the most attractive and efficient power source of a satellite. GaAs is more radiation tolerant and less temperature sensitive than widely used silicon. $Al_{x}$ Ga$_{1-x}$ As/GaAs solar cells have been designed and fabricated by Liquid Phase Epitaxial method. GaAs solar cells, of which structure is about 0.2 .mu.m p$^{+}$ - window layer, 0.6-1.O .mu.m Ge-doped p-layer. 3.mu.m n-GaAs layer and n$^{+}$ - buffer layer, have been characterized as a function of operating temperature from 25 .deg.C to 130 .deg.C. Open circuit voltage decreases linearly with increasing temperature by 1.4-1.51 mV/ .deg.C while degradation of silicon solar cells is about 2.2-2.5 mV/ .deg.C, short circuit current does not increase much with increasing temperature. Relative efficiency decreases with increasing of temperature by about 0.21-0.29 %/ .deg.C. Efficiency degradation of silicon solar cells with temperature is known to be about 0.5%/ .deg.C and our results show GaAs solar cells may be an excellent candidate for concentrated solar cells.ells.

• 한국광학회지
• /
• 제18권5호
• /
• pp.351-361
• /
• 2007

마그네트론 스퍼터링 방법을 사용하여 광기록 매체인 GST 박막과 보호층인 $ZnS-SiO_2$ 박막 또는 $Al_2O_3$ 박막을 c-Si 기판위에 증착한 뒤 in-situ 타원계를 사용하여 상변화 광기록층인 GST 시료의 타원상수 온도의존성을 실시간으로 측정한 결과 $300^{\circ}C$ 이상의 온도에서 GST의 고온 타원상수는 가열 환경 및 보호층의 종류에 따라 큰 차이를 보여주었다. 가열 환경 및 보호층의 종류에 따라 GST의 고온 타원상수가 달라지는 원인인 $1{\sim}2$시간의 긴 승온시간을 줄이기 위해 Phase-change Random Access Memory(PRAM) 기록기를 사용하였고 수십 ns 이내의 짧은 시간 내에 순간적으로 GST 시료를 가열 및 냉각하였다. GST층이 손상되지 않고 결정화 및 고온 열처리가 되는 PRAM 기록기의 기록모드와 레이저출력 최적조건을 찾았으며 다층박막 구조에서 조사되는 레이저 에너지가 광기록층인 GST에 흡수되는 양과 이웃하는 층으로 전파되는 양을 열확산방정식으로 나타내고 이를 수치해석적으로 풀어 레이저출력과 GST 박막의 최고 온도와의 관계를 구하였다. 지름이 1um 정도인 레이저스폿을 대략 $0.7{\times}1.0mm^2$의 면적내에 촘촘히 기록한 다음 고온 열처리된 GST 시료의 분광타원데이터를 500 um의 빔 크기를 가지는 마이크로스폿 분광타원계를 사용하여 구하고 그 복소굴절률을 결정하였다. In-site 타원계를 사용할 때에 가열 환경 보호층 물질의 영향을 크게 받은 GST의 고온 복소굴절률은 PRAM 기록기를 사용하였을 때에는 가열환경이나 보호층의 종류에 무관하게 안정된 값을 보여주었다 Atomic Force Microscope(AFM)과 Scanning Electron Microscopy(SEM)을 통해 관찰한 GST 다층박막시료의 고온 열처리 전후 표면미시거칠기 변화도 PRAM 기록기를 사용할 때에는 in-situ 타원계를 사용할 때보다 1/10 정도의 크기를 보여주어 PRAM 기록기와 분광타원계를 사용하여 결정한 GST의 고온광학물성의 신뢰성을 확인하여 주었다.

• 한국표면공학회지
• /
• 제39권2호
• /
• pp.49-56
• /
• 2006

In this study, the movable flame hardening process of 12Cr steel for a uniform hardness and desirable residual stress have been investigated. For this, the temperature cycles have been controlled accurately as a function of the three processing variables, the flame intensity $I_f$, the scanning velocity $V_s$, and the initial flame holding time $t_h$, where the standard surface temperature $T_{s,\;max}$, was maintained at $960^{\circ}C$. The optimized conditions were $V_s=0.68mn/s\;and\;t_h=67sec$ for the $C_3H_8:O_2\;=\;5:20l/min,\;V_s=0.80mm/s$ and $t_h=56sec$ for the $C_3H_8:O_2=6:24l/min,\;V_s=1.01mm/s\;and\;t_h=48sec$ for the $C_3H_8:O_2=7:28l/min,\;and\;V_s=1.15mm/s$ and $t_h=39sec$ for the $C_3H_8:O_2$=8:32 l/min. The optimally flame-hardened surface exhibited uniform distributions of the hardness and residual compressive stress over the treated area with moderate levels of $470{\sim}490HV_{0.2}$in hardness and $-300{\sim}-450MPa$ in residual stress, which were acceptable on the basis of the acceptance criteria of Siemens AG-KWU and GE Power Generation Engineering.

• 한국결정학회지
• /
• 제11권3호
• /
• pp.162-166
• /
• 2000

KD₂PO₄ single crystals were grown from D₂O with reagent KH₂PO₄ and the crystal structure was determined by X-ray and neutron diffraction methods. The crystals are tetragonal at room temperature, I42d, with lattice parameters of a=7.4633(7), c=6.9785(5) Å and Z=4. Intensity data were collected on an Enraf-nonius CAD4 diffractometer with a graphite monochromated MoK/sub α/ radiation (λ=0.7107Å) and on the neutron four circle single crystal diffractometer with Ge(331) monochromated neutron beam (λ=0.997Å). The structure was refined by full-matrix least-square to final R and wR values of 0.030 and 0.072, respectively, for 204 observed reflections with I>2σ(I) by X-ray diffraction and to final R=0.041 and wR=0.096 for 144 observed relfecdtions by neutron diffraction. The O…O distance of 2.516(4)Å obtained by X-ray diffraction is the same as that of 2.515(4)Å by neutron diffraction. On the other hand, the O-D/H distance of 0.84(4)Å by X-ray diffraction is considerably shorter than 1.029(7) Åby neutron diffraction. Hydrogen and deuterium can be readily distinguished by neutrons. In this crystal 66% of H-positions were substituted by D and the rest 34% occupied by H. The phase transition temperature of DKDP obtained with deuteration levels is f193K. This value agrees fairly well with the result of DSC measurement. The nuclear density distribution by neutron diffraction provides an observation of the disordered state of D/H in KD₂PO₄ at room temperature.

• 한국세라믹학회지
• /
• 제39권9호
• /
• pp.896-901
• /
• 2002

FHD(Flame Hydrolysis Deposition)공정은 화염 형성에 관여하는 장비의 조건들과 그에 따른 다양한 공정인자에 의하여 박막의 조성이 결정되며, 증착된 막을 치밀화하는 첨가물의 증발로 인해 열처리공정에서 조성이 변화되므로 공정인자로부터 최종적인 광도파막의 조성을 예측하는 것은 매우 어렵다. 본 연구에서는 FHD 공정에서 첨가가스의 유량을 제어하여 박막의 조성 및 광학적 특성을 예측할 수 있는 공정 분석의 기초자료를 제공하기 위하여 FTIR(Fourier Transformation Infrared Spectroscopy)측정과 ICP-AES(Inductively Coupled Plasma-Atomic Emission Spectrometry)측정을 통해 실리카 막의 조성분석에 대한 연구를 수행하였다. FTIR 흡수 스펙트럼을 통해 실리카 막에 존재하는 Si-O, B-O band를 측정하고 정성적 농도변화를 관찰 하였고, ICP-AES를 통해 Boron의 농도를 정량적으로 측정하였다. 이 두 결과로부터 FTIR을 이용한 정량적 조성분석의 기초자료인 B-O band의 흡광계수를 구하였다.

• 한국윤활학회:학술대회논문집
• /
• 한국윤활학회 2002년도 proceedings of the second asia international conference on tribology
• /
• pp.65-66
• /
• 2002

One aspect of the stiction problem may be explained by the action of capillary forces in conjunction with surface elasticity. In the present work, the interaction between two elastic half-spaces separated by a small liquid bridge is investigated. By minimizing the total free energy stored in the interface (including elastic energy and surface energy), the equilibrium interface geometry is determined analytically in the case where there is no solid-solid contact. A non-dimensional number, $N_c=299\frac{{\gamma}^2_{LA}cos^2{\theta}V_o}{E^{'2}H^5}$ is found to govern the structure stability. When $N_c{\ge}1$, the two surfaces jump into solid-solid contact and, once this occurs, the contact area will continue to expand until the two surfaces are in full contact.

• 한국초전도학회:학술대회논문집
• /
• 한국초전도학회 1999년도 High Temperature Superconductivity Vol.IX
• /
• pp.152-159
• /
• 1999

YBa$_2Cu_3O_{7-{\delta}}$ (YBCO) films grown on CeO$_2$-buffered r-cut sapphire substrates (CbS's) were prepared and their structural and electrical properties were measured. Post-annealed CeO$_2$ films were used as buffer layers for the experiments. It turned out that the YBCO films grown on post-annealed CbS's had the rms roughness of less than 20 ${\AA}$ and peak-to-peak roughness of about 30 ${\AA}$ when the YBCO film thickness was 3000 ${\AA}$. Meanwhile, YBCO films on in-situ grown CeO$_2$ buffer layers on r-cut sapphire substrates appeared to have the peak-to-peak roughness of more than 450 ${\AA}$. X-ray diffraction data revealed that the YBCO flms were epitaxially grown along the c-axis with the typical FWHM of(005) ${\theta}$ -2 ${\theta}$ peak about 0. 16 $^{\circ}$ and ${\Delta}$ ${\omega}$ of the (005) peak about 0.5 $^{\circ}$. T$_c$ > 87 K, ${\Delta}$T < 1 K and R(look)/R(100K) ${\ge}$3 were observed from the YBCO films. Applicability of the YBCO films for high-frequency applications was described.

• 한국전기전자재료학회논문지
• /
• 제21권2호
• /
• pp.144-150
• /
• 2008

Recently, there has been growing interest in low loss and low dielectric constant material for LTCC application, as the frequency range for electronic devices increases. This study was designed to evaluate the effect of cordierite filler for low dielectric constant LTCC material. From the previous experiments, two glass compositions of B-Si-Al-Zn-Ba-Ca-O and B-Si-Al-Sr-Ca-O system, were chosen. Each powder of two glass compositions was sintered respectively with commercial cordierite powder in temperature range from $800^{\circ}C\;to\;900^{\circ}C$. Crystalline cordierite and glass peaks were affected only with two factors of composition and sintering temperature among various factors. With the optimized condition of two cordierite/glass compositions, obtained dielectric constant was below 5.5 and quality factor was above 1,000. Closed pore of sintered body was controled by sintering temperature and sintering time. When cordierite/glass composite with ratio of 5.5:4.5 was sintered at $900^{\circ}C$, densification was sufficient with good dielectric characteristics of ${\epsilon}_r<5.1,\;Q{\ge}1,000$. Residual fine closed pores could be reduced with control of sintering temperature and time. 3 point bending strength and chemical durability were evaluated to obtain feasibility for substrate material.