• 소성∙가공
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• 제13권3호
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• pp.262-267
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• 2004

Ultrasonic machining has been known as one of the conventional machining methods in the glass fabrication processes. In ultrasonic machining, typically, glass is removed by the impulse energy of the abrasive generated by the ultrasonic power. However, when the machining feature decrease under hundreds of micrometers, as conventional ultrasonic machining uses only the impulse energy of the abrasive, the speed of ultrasonic machining decreases significantly and the surface roughness becomes deteriorated. To overcome this size effect, the chemicals which can erode glasses, such as HF, XF, etc, are added to the slurry. The chemical-assisted ultrasonic machining method, so called, is another alternating effective way for micro machining of glasses. In previous work, we used the hydrofluoric acid (HF) as an additive chemical. But, as the HF solution is too poisonous to be used as a ultrasonic process additive, it is needed to be substituted by other safe chemicals. As results of the machinability comparison of several chemicals, the GST-500F was selected to replace the HF. The GST-500F (pH $4.0{\pm}1.0$) is non-volatile, odorless. During experimental works, it was shown that the machining rate increases 1.5 times faster than the conventional ultrasonic machining. The machining load also decreases. However, the enlargement of the hole diameter and significant tool wear are still the problems to be solved.

• 한국재료학회지
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• 제18권12호
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• pp.673-677
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• 2008

Calcia (CaO) stabilized cubic-$HfO_2$ is studied by density functional theory (DFT) with generalized gradient approximation (GGA). When a Ca atom is substituted for a Hf atom, an oxygen vacancy is produced to satisfy the charge neutrality. The lattice parameter of a $2{\times}2{\times}2$ cubic $HfO_2$ supercell then increases by $0.02\;{\AA}$. The oxygen atoms closest to the oxygen vacancy are attracted to the vacancy as the vacancy is positive compared to the oxygen ion. When the oxygen vacancy is located at the site closest to the Ca atom, the total energy of $HfO_2$ reaches its minimum. The energy barriers for the migration of the oxygen vacancy were calculated. The energy barriers between the first and the second nearest sites, the second and the third nearest sites, and the third and fourth nearest sites are 0.2, 0.5, and 0.24 eV, respectively. The oxygen vacancies at the third and fourth nearest sites relative to the Ca atom represent the oxygen vacancies in undoped $HfO_2$. Therefore, the energy barrier for oxygen migration in the $HfO_2$ gate dielectric is 0.24 eV, which can explain the origin of gate dielectric leakage.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 2008년도 추계학술대회 논문집 Vol.21
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• pp.293-294
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• 2008

CaO stabilized cubic-$HfO_2$ is studied by using Density Functional Theory with GGA. When a Ca atom is substituted for a Hf atom, an oxygen vacancy is produced to satisfy the charge neutrality condition. When the oxygen vacancy is located at the first nearest site from the Ca atom, the total energy of $HfO_2$ is the most favorable. We calculate the energy barriers for the oxygen vacancy migration. The energy barriers between the first and the second nearest sites, the second and the third nearest sites, and the third and fourth nearest sites are 0.2, 0.5, 0.24 eV, respectively. The oxygen vacancies at the third and fourth nearest sites from the Ca atom represent the oxygen vacancies in undoped $HfO_2$. Therefore, the energy barrier for oxygen migration in $HfO_2$ gate dielectricis is 0.24eV, which can explain a leakage origin of gate dielectric.

• Bulletin of the Korean Chemical Society
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• 제20권1호
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• pp.42-48
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• 1999

We have performed a quantum-chemical investigation on the conformations and electronic properties of a variety of methoxy-substituted poly(p-phenylenevinylenes) (PPVs) to elucidate the effects of alkoxy substitution. Geometrical parameters for the polymers were fully optimized through Austin Model I (AM I) semi-empirical Hartree-Fock (HF) band calculations. Electronic properties of the polymers were obtained by applying the AM I optimized structures to the modified extended Huckel method. To confirm validity of the AM I conformational results, we also carried out ab initio HF calculations with the 6-31G (d) basis set for a variety of methoxy-substituted divinylbenzenes. It is found that the potential energy surfaces of alkoxy-substituted PPVs are quite shallow around the planar conformations, suggesting that the prepared films possess a variety of conformations with different torsion angle in the solid state, depending on the synthetic conditions. When two alkoxy groups are concurrently substituted at the adjacent sites in the phenylene ring, these groups are subject to rotating around the C(sp2)-O bonds by 70-80° to avoid the strong steric repulsion between them. Consequently, the overlap between the π-type p orbital of oxygen and the π molecular orbitals of the polymer decreases. This leads to a wide gap and a high oxidation potential for tetramethoxy-substituted PPV, compared to those of dialkoxy-substituted PPV.

• 한국식생활문화학회지
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• 제36권6호
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• pp.640-648
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• 2021

In this study, when manufacturing Yakgwa, 0, 25, or 50% of embryonic rice flour (ERF) was substituted for wheat flour (WF) to make the dough. After making Yakgwa by hot air frying (HF) or deep-fat frying (DF) methods, physicochemical characterization and acceptance tests were conducted. ERF had a higher water-binding capacity and a lower fat-binding capacity than WF (p<0.05). Yakgwa prepared by HF had lower crude fat contents, peroxide values, and expansion rates, but higher hardnesses, lightnesses, and rednesses (p<0.05) than that prepared by DF. Higher ERF substitution ratios reduced acid values and expansion rates and increased hardness (p<0.05). Acceptance testing showed 0% ERF Yakgwa prepared by HF had a significantly higher acceptance than Yakgwa prepared by DF. HF was found to have a positive effect on product acceptability. Yakgwa prepared with the DF method by substituting WF with ERF resulted in better flavor and overall acceptability than Yakgwa prepared with WF alone (p<0.05).

• Bulletin of the Korean Chemical Society
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• 제23권2호
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• pp.330-336
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• 2002

A quantum-chemical investigation on the conformations and electronic properties of bis[2-{2-methoxy-4,6-di(t-butyl)phenyl}ethenyl]benzenes (MBPBs) as building block for ${\pi}$-conjugate polymer are performed in order to display the effects of t-butyl and methoxy group substitution and of kink(ortho and meta) linkage. The conjugation length of the polymers can be controlled by substituents and kink linkages of backbone. Structures for the molecules, o-, m-, and p-MBPBs as well as unsubstituted o-, m-, and p-DSBs were fully optimized by using semiempirical AM1, PM3 methods, and ab initio HF method with 3-21G(d) basis set. The potential energy curves with respect to the change of single torsion angle are obtained by using semiempirical methods and ab initio HF/3-21G(d) basis set. The curves are similar shape in the molecules with respect to the position of vinylene groups. It is shown that the conformations of the molecules are compromised between the steric repulsion interaction and the degree of the conjugation. Electronic properties of the molecules were obtained by applying the optimized structures and geometries to the ZINDO/S method. ZINDO/S analysis performed on the geometries obtained by AM1 method and HF/3-21G(d) level is reported. The absorption wavelength on the geometries obtained by AM1 method is much longer than that by HF/3-21G(d) level. The absorption wavelength of MBPBs are red shifted with comparison to that of corresponding DSBs in the same torsion angle because of electron donating substituents. The absorption wavelength of isomers with kink(orth and meta) linkage is shorter than that of para linkage.

• Journal of Photoscience
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• 제7권2호
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• pp.67-71
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• 2000

A quantum-chemical investigation on the conformations and electronic properties of trans(diphenyl-diheterocyclic) ethenes(t-PHEs) as building block for fully $\pi$-conjuated polymer are performed in order to display the effects of heterocyclic ring substitution. Structures for the molecules, t-PHEs were fully optimized by using semiempirical AM1, PM3 methods, and ab initio HF methods, with 6-31G basic set. The potential energy curves with respect to the change of single are obtained by using ab initio HF/6-31G basic set. The curves are not similar shapes in the molecules with respect to heterocyclic rings. It is shown that the steric repulsion interactions between phenyl ring and heterocyclic ring are subjected to different type with the respect to each heterocyclic ring. Electronic properties of the molecules were molecules were obtained by applying the optimized structures and selected geometries to the extended Huckel method. To investigate the change of HOMO-LUMO gap with respedt to the torsion angle, we select the optimized structures. By using the results, the dependency of conjugation for the energy gaps is analyzed. For t-PHE the energy gap increase up to 0.52 eV compared with its planar structure. In the cases of t-PHE and t-PHE, the energy gap increase by 1.29 and 1.15 eV, respectively, compared with its planar structure.

• Bulletin of the Korean Chemical Society
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• 제20권8호
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• pp.948-952
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• 1999

Electrophilic substitutions on β-position of 2,5-dimethyl pyrrole have been investigated theoretically. The electron donating methyl groups enrich electron densities on C-3, C-4 positions and π* interactions with methyl groups substituted on C-2 and C-5 positions pushed up the HOMO level of the pyrroles consequently induce rapid substitutions on C-3, C-4 sites. Substitution of phenylsulfonyl group on nitrogen stabilized LUMO levels through weak π bonding interactions. Unexpected deoxidation reaction underwent on the sulfonyl group substituted at C-3 position. The structures were solved by X-ray crystallography. Meanwhile, gas phase HF/6-31G* and density functional method (B3LYP/6-31G*) calculations gave favorable energies for 1-phenylsulfinyl pyrrole (6) over 3-phenylsulfinyl pyrrole (5) by 3.6-4.7 kcal/mol which is contrary to the experimental result. However the methods involve the effects of molecular polarizability and solvent, molecular dynamics (MD) and ab-initio self consistent reaction field (SCRF) calculations showed same trend as experiments. According to MD calculations, compound 5 is more stable than compound 6 by 4.15 kcal/mol and the SCRF, HF/6-31G* calculations gave more stable energy value for structure 5 than 6 by 0.03 kcal/mol.

• 한국자기학회지
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• 제18권2호
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• pp.75-78
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• 2008

$AB_2X_4$((A, B)=Transition Metal, X=O, S, Se) 물질에서의 8면체 자리의 이온 거동과 4면체 자리 이온과의 상호작용에 대하여 많은 연구가 이루어지고 있다. 본 연구에서는 4면체 자리에 비자성 이온인 Zn 이온을 치환함에 따른 자기구조의 변화를 관측하여 8면체 자리의 자기구조를 분석하고자 하였다. Cr이온의 일부를 Fe로 치환한 $[Co_{0.9}Zn_{0.1}]_A[Cr_{1.98}{^{57}Fe_{0.02}}]_BO_4$의 닐온도($T_N$는 90K로 $CoCr_{1.98}{^{57}Fe_{0.02}}O_4$ 비하여 감소하였다. 4.2 K에서의 초미세자기장값의 분석결과, 초미세자기장값의 작은 차이를 보이는 잘 분리된 2-set 형태로 나타났으며, $CoCr_{1.98}{^{57}Fe_{0.02}}O_4$의 초미세자기장값은 488, 478 kOe 인데 반하여, $Co_{0.9}Zn_{0.1}Cr_{1.98}{^{57}Fe_{0.02}}O_4$의 초미세자기장값은 $B_1=486$, $B_2=468$ kOe으로 나타났다. Zn 이온의 치환에 따라서 초미세자기장값의 변화를 알 수 있었다. 이러한 결과로 인하여, Zn 이온이 x=0.1 치환된 물질의 경우, 스핀재정렬온도($T_S$)가 18K으로 감소함을 알 수 있다.

• 한국자기학회지
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• 제18권1호
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• pp.39-42
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• 2008

[ $AB_2X_4$ ]((A, B)=Transition Metal, X=O, S, Se) 물질에서의 8면체 자리의 이온 거동과 4면체 자리 이온과의 상호작용에 대하여 많은 연구가 이루어지고 있다. 본 연구에서는 4면체 자리에 비자성 이온인 Zn 이온을 치환함에 따른 자기구조의 변화를 관측하여 8면체 자리의 자기구조를 분석하고자 하였다. Cr이온의 일부를 Fe로 치환한 $[Co_{0.9}Zn_{0.1}]_A[Cr_{1.98}{^{57}Fe_{0.02}}]_BO_4$의 닐온도($T_N$는 90K로 $CoCr_{1.98}{^{57}Fe_{0.02}}O_4$ 비하여 감소하였다. 4.2 K에서의 초미세자기장값의 분석결과, 초미세자기장값의 작은 차이를 보이는 잘 분리된 2-set 형태로 나타났으며, $CoCr_{1.98}{^{57}Fe_{0.02}}O_4$의 초미세자기장값은 488, 478 kOe 인데 반하여, $Co_{0.9}Zn_{0.1}Cr_{1.98}{^{57}Fe_{0.02}}O_4$의 초미세자기장값은 $B_1=486$, $B_2=468$ kOe으로 나타났다. Zn 이온의 치환에 따라서 초미세자기장값의 변화를 알 수 있었다. 이러한 결과로 인하여, Zn 이온이 x=0.1 치환된 물질의 경우, 스핀재정렬온도($T_S$)가 18K으로 감소함을 알 수 있다.