• Bulletin of the Korean Chemical Society
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• v.32 no.3
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• pp.988-992
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• 2011

$CO_2$ adsorption on mineral sorbents has a potential to sequester $CO_2$. This study used a density functional theory (DFT) study of $CO_2$ adsorption on barium oxide (BaO) in the presence of $H_2O$ to determine the role of $H_2O$ on the $CO_2$ adsorption properties on the ($2{\times}2$; $11.05\;{\AA}{\times}11.05\;{\AA}$) BaO (100) surface because BaO shows a high reactivity for $CO_2$ adsorption and the gas mixture of power plants generally contains $CO_2$ and $H_2O$. We investigated the adsorption properties (e.g., adsorption energies and geometries) of a single $CO_2$ molecule, a single $H_2O$ molecule on the surface to achieve molecular structures and molecular reaction mechanisms. In order to evaluate the coordinative effect of $H_2O$ molecules, this study also carried out the adsorption of a pair of $H_2O$ molecules, which was strongly bounded to neighboring (-1.91 eV) oxygen sites and distant sites (-1.86 eV), and two molecules ($CO_2$ and $H_2O$), which were also firmly bounded to neighboring sites (-2.32 eV) and distant sites (-2.23 eV). The quantum mechanical calculations show that $H_2O$ molecule does not influence on the chemisorption of $CO_2$ on the BaO surface, producing a stable carbonate due to the strong interaction between the $CO_2$ molecule and the BaO surface, resulting from the high charge transfer (-0.76 e).

• Journal of the Korean Magnetics Society
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• v.5 no.5
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• pp.846-853
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• 1995

In order to study electronic structures for locally disordered systems, we have developed a first-principle self-con-sistent-spin-polarized real space band method (TB-LMTO-R), which combines the tight-binding(TB) linear-muffin-tin orbital(LMTO) band rrethod and the recursion(R) rrethod. The TB-LMTO-R rrethod has been applied to fer-romagnetic bec Fe, hcp Co, and fcc Ni. With varying cluster sizes, recursion coefficients, and the order of the TB-Hamiltonian, we have calculated the local density of states(LDOS) and magnetic moments. It is found that the calculation with 5,000 atoms cluster, 40 continued fractions, and the second-order TB-Hamiltonian yields a conver¬gent result in agreement with those from the conventional LMTO. In this way, we have demonstrated a physical transparency of the TB-LMTO-R method as a real space description.

• Korean Journal of Materials Research
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• v.29 no.7
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• pp.451-455
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• 2019

The electromagnetic and thermal properties of a heavy fermion $CeNi_2Ge_2$ are investigated using first-principle methods with local density approximation (LDA) and fully relativistic approaches. The Ce f-bands are located near the Fermi energy $E_F$ and hybridized with the Ni-3d states. This hybridization plays important roles in the characteristics of this material. The fully relativistic approach shows that the 4f states split into $4f_{7/2}$ and $4f_{5/2}$ states due to spin-orbit coupling effects. It can be found that within the LDA calculation, the density of states near the Fermi level are mainly of Ce-derived 4f states. The Ni-derived 3d states have high peaks around -1.7eV and spreaded over wide range around the Fermi level. The calculated magnetic of $CeNi_2Ge_2$ with LDA method does not match with that of experimental result because of strong correlation interaction between electrons in f orbitals. The calculations show that the specific heat coefficient underestimates the experimental value by a factor of 19.1. The discrepancy between the band calculation and experiment for specific heat coefficient is attributed to the formation of a quasiparticle. Because of the volume contraction, the exchange interaction between the f states and the conduction electrons is large in $CeNi_2Ge_2$, which increases the quasiparticle mass. This will result in the enhancement of the specific hear coefficient.

• Bulletin of the Korean Chemical Society
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• v.19 no.3
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• pp.299-307
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• 1998

PM3 semiempirical calculations were carried out to study the frequency-dependent nonlinear optical properties of thiophene, furan, pyrrole, (1,2,4)-triazole, (1,3,4)-oxadiazole, and (1,3,4)-thiadiazole monomers and oligomers. The longitudinal component, αxx, is the largest of three principle components. On the other hand, the out-of-plane component, αzz, is the smallest. Moreover, the out-of-plane component (αzz) of thiophene, furan, pyrrole, (1,2,4)-triazole, (1,3,4)-oxadiazole, and (1,3,4)-thiadiazole monomers show constant changes with increasing optical frequencies. The frequency-dependent first- order polarizabilities increase in the order: thiophene > (1,2,4)-triazole > pyrrole > furan > (1,3,4)-thiadiazole > (1,3,4)-oxa-diazole monomers and oligomers. The effects of β(-2ω;ω,ω) (SHG) shows a larger dispersion compared with (-ω;ω,0) (EOPE) and β(0;-ω,ω) (OR). The second- order polarizabilities of thiophene, furan, pyrrole, (1,2,4)-triazole, (1,3,4)-thiadiazole, and (1,3,4)-oxadiazole monomers for the various second- order effects have the order: β(-2ω;ω,ω) (SHG) > β(-ω;ω,0) (EOPE) > β(0;-ω,ω) (OR) and thiophene > pyrrole > (1,2,4)-triazole > furan > 1,3,4-thiadiazole > 1,3,4-oxadiazole monomers. The third- order polarizabilities for the various third- order effects have the following order: γ(-3ω;ω',ω,ω) (THG) > γ(-2ω;0,ω,ω) (EFISHG) > γ(-ω;ω',-ω,ω) (IDRI) > γ(-ω;0,0,ω) (OKE). The effects of THG increase rapidly with increasing optical frequencies compared with the other effects. In particular, OKE effects increase most slowly with increasing optical frequencies. Also, the effects of THG for thiophene, furan, pyrrole, (1,2,4)-triazole, (1,3,4)-thiadiazole, and (1,3,4)-oxadiazole oligomers show the order thiophene > (1,2,4)-triazole > furan > pyrrole > (1,3,4)-thiadiazole > (1,3,4)-oxadiazole oligomers. In particular, the third- order polarizabilities of thiophene and (1,3,4)-thiadiazole oligomers are about four and three times larger than those of (1,3,4)-oxadiazole and (1,2,4)-triazole oligomer, respectively.

• Structural Engineering and Mechanics
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• v.90 no.4
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• pp.325-343
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• 2024

Triple-tower double-cable suspension bridges have increased confinement stiffness imposed by the main cable on the middle tower, which has bright application prospects. However, vertical bending and torsional vibrations of the double-cable and the girder are coupled in such bridges due to the hangers. In particular, the bending vibration of the towers in the longitudinal direction and torsional vibrations about the vertical axis influence the vertical bending and torsional vibrations of the stiffening girders, respectively. The conventional analytical algorithm for assessing the dynamic features of the suspension bridge is not directly applicable to this type of bridge. This study attempts to mitigate this problem by introducing an analytical algorithm for solving the triple-tower double-cable suspension bridge's natural frequencies and mode shapes. D'Alembert's principle is employed to construct the differential equations of the vertical bending and torsional vibrations of the stiffening girder continuum in each span. Vibrations of stiffening girders in each span are interrelated via the vibrations of the main cables and the bridge towers. On this basis, the natural frequencies and mode shapes are derived by separating variables. The proposed algorithm is then applied to an engineering example. The natural frequencies and mode shapes of vertical bending and torsional vibrations derived by the analytical algorithm agreed well with calculations via the finite element method. The fundamental frequency of vertical bending and first- and second-order torsion frequencies of double-cable suspension bridges are much higher than those of single-cable suspension bridges. The analytical algorithm has high computational efficiency and calculation accuracy, which can provide a reference for selecting appropriate structural parameters to meet the requirements of dynamics during the preliminary design.

• Resources Recycling
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• v.31 no.1
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• pp.46-55
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• 2022

The recycling of coated cemented carbide scraps is becoming increasingly significant for the recovery of rare metals. However, coatings consisting of Group IV and V transition metal nitrides are one of the challenging factors in obtaining high-purity materials. We investigated the structural, elastic, and mechanical properties of Group IV and V transition-metal nitrides (TiN, VN, ZrN, NbN, HfN, and TaN) using first-principle calculations. Convergence tests were performed to obtain reliable calculated results. The equilibrium structures of the nitrides were in good agreement with those of a previous study, indicating the reliability of the data. Group IV transition metal nitrides show a higher covalent bonding nature. Thus, they exhibit a higher degree of brittleness than that of Group V transition metal nitrides. In contrast, Group V transition metal nitrides show weaker resistance to shear loading and more ductile behavior than Group IV transition metal nitrides because of the metallic bonds characterized by valence electron concentration. The results of the crystal orbital Hamilton population analysis showed good agreement with the shear resistance tendencies of all transition metal nitrides.

• Journal of the Korean School Mathematics Society
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• v.16 no.1
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• pp.113-139
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• 2013

The purpose of this study is to provide informations about cause of failures when students solve word problems by analyzing what errors students made in solving word problems and types of error and features of error according to problem solving strategy. The results of this study can be summarized as follows: First, $5^{th}$ grade students preferred the expressions, estimate and verify, finding rules in order when solving word problems. But the majority of students couldn't use simplifying. Second, the types of error encountered according to the problem solving strategy on problem based learning are as follows; In the case of 'expression', the most common error when using expression was the error of question understanding. The second most common was the error of concept principle, followed by the error of solving procedure. In 'estimate and verify' strategy, there was a low proportion of errors and students understood estimate and verify well. When students use 'drawing diagram', they made errors because they misunderstood the problems, made mistakes in calculations and in transforming key-words of data into expressions. In 'making table' strategy, there were a lot of errors in question understanding because students misunderstood the relationship between information. Finally, we suggest that problem solving ability can be developed through an analysis of error types according to the problem strategy and a correct teaching about these error types.

• Journal of Elementary Mathematics Education in Korea
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• v.14 no.3
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• pp.885-905
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• 2010

This study questions that mathematical evaluations strive to memorize fragmentary knowledge and have an objective test. To solve these problems on mathematical education We did descriptive test. Through the descriptive test, students think and express their ideas freely using mathematical terms. We want to know if that procedure is correct or not, and, if they understand what was being presented. We studied this because We want to analyze where and what kinds of faults they committed, and be able to correct an error so as to establish a correct mathematical concept. The result from this study can be summarized as the following; First, the mistakes students make when solving the descriptive tests can be divided into six things: error of question understanding, error of concept principle, error of data using, error of solving procedure, error of recording procedure, and solving procedure omissions. Second, students had difficulty with the part of the descriptive test that used logical thinking defined by mathematical terms. Third, errors pattern varied as did students' ability level. For high level students, there were a lot of cases of the solving procedure being correct, but simple calculations were not correct. There were also some mistakes due to some students' lack of concept understanding. For middle level students, they couldn't understand questions well, and they analyzed questions arbitrarily. They also have a tendency to solve questions using a wrong strategy with data that only they can understand. Low level students generally had difficulty understanding questions. Even when they understood questions, they couldn't derive the answers because they have a shortage of related knowledge as well as low enthusiasm on the subject.

• Journal of the Korean Magnetics Society
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• v.27 no.2
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• pp.41-48
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• 2017

Recent study shows that ordered alloy of $L1_2$ $XPt_3$ (M = V, Cr, Mn, Co, and Fe) exhibits various magnetic phases such as ferromagnetic-to-antiferromagnetic transition at the $MnPt_3$ surface. Moreover, it has been argued that $CrPt_3$, in particular, possess large magnetocrystalline anisotropy and Kerr rotation with possible violation of Hund's rule. As such, we extend our work to thickness dependence of the magnetic structure of $CrPt_3$ thin film using density functional theory. Magnetic ground state of the bulk $CrPt_3$ turns out to be ferromagnetic (FM), where other magnetic phases such as A-type (A-AF), C-type (C-AF), and G-type antiferromagnetic (G-AF) state have higher total energies than FM by 0.517, 0.591, and 0.183 eV, respectively, and magnetic moments of Cr in bulk are respectively 2.807 (FM), 2.805 (A-AF), 2.794 (C-AF) and $2.869_{{\mu}_B}$ (G-AF). We extend our study to $CrPt_3$(001) thin films with CrPt-and Pt-termination. The thickness and surface-termination dependences of magnetism are investigated for 3-9 monolayers (ML), where different magnetic phases from bulk emerge: C-AF for CrPt-terminated 3 ML and G-AF for Pt-terminated 5 ML have energy difference relative to FM by 8 and 54 meV, respectively. Furthermore, thickness- and surface-termination-dependent magnetocrystalline anisotropies of the $CrPt_3$(001) films are discussed.