• Current Applied Physics
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• v.18 no.12
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• pp.1473-1479
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• 2018

Recently multiferroic materials have attract great interest for the applications on memorial, spintronic and magneto-electric sensor devices for their spontaneous magneto-electric coupling properties. Research and development of the various kinds of multiferroics are indispensable factor for a new generation multifunctional materials. In this research, mechanical, electronic, magnetic and nonlinear optical properties of La modified $BiLaFe_2O_6$ (BLFO) and Mn modified $Bi_2FeMnO_6$ (BFMO) were studied as new members of multiferroic $BiFeO_3$ (BFO) series by first-principles calculations, and compared with the pure BFO to discover the optimized properties. Our results show that BLFO and BFMO have good mechanical stability as revealed by elastic constants that satisfy the stability criteria. All these compounds exhibit anisotropic and ductile nature. The enhanced properties by La and Mn substitution, such as increased hardness, improved magnetism, decreased band gap and comparable second harmonic generation responses reveal that the new multiferroic members of BLFO and BFMO would get wider application than their BFO counterpart. Our study is expected to providing an appropriate mechanical reference data as guidance for engineering of high efficiency multifunctional devices with the BFO series.

• Korean Journal of Materials Research
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• v.33 no.5
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• pp.189-194
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• 2023

This study uses first-principles calculations to investigate the mechanical properties and effect of strain on the electronic properties of the 2D material 1H-PbX₂ (X: S, Se). Firstly, the stability of the 1H Pb-dichalcogenide structures was evaluated using Born's criteria. The obtained results show that the 1H-PbS₂ material possesses the greatest ideal strength of 3.48 N/m, with 3.68 N/m for 1H-PbSe₂ in biaxial strain. In addition, 1H-PbS₂ and 1H-PbSe₂ are direct semiconductors at equilibrium with band gaps of 2.30 eV and 1.90 eV, respectively. The band gap was investigated and remained almost unchanged under the strain ε_xx but altered significantly at strains ε_yy and ε_bia. At the fracture strain in the biaxial direction (19 %), the band gap of 1H-PbS₂ decreases about 60 %, and that of 1H-PbSe₂ decreases about 50 %. 1H-PbS₂ and 1H-PbSe₂ can convert from direct to indirect semiconductor under the strain ε_yy. Our findings reveal that the two structures have significant potential for application in nanoelectronic devices.

• Structural Engineering and Mechanics
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• v.65 no.6
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• pp.751-760
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• 2018

Damages in concrete structures due to aging and other factors could be a serious and immense matter. Making the best selection of the most viable and practical repairing and strengthening techniques are relatively difficult tasks using traditional methods of structural analyses. This is due to the fact that the traditional methods used for assessing aging structure are not fully capable when considering the randomness in strength, loads and cost. This paper presents a reliability-based methodology for assessing reinforced concrete members. The methodology of this study is based on probabilistic analysis, using statistics of the random variables in the performance function equations. Principles of reliability updating are used in the assessment process, as new information is taken into account and combined with prior probabilistic models. The methodology can result in a reliability index ${\beta}$ that can be used to assess the structural component by comparing its value with a standard value. In addition, these methods result in partial safety factor values that can be used for the purpose of strengthening the R/C elements of the existing structure. Calculations and computations of the reliability indices and the partial safety factors values are conducted using the First-order Reliability Method and Monte Carlo simulation.

• Proceeding of EDISON Challenge
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• 2015.03a
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• pp.304-307
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• 2015

Carbon nanotubes (CNTs) have been widely accepted and used as the enhancer for polymer nano-composites due to their remarkable mechanical properties. Understandably, the CNT fiber-polymer matrix interface plays a major role in determining the properties of the CNT-polymer nano-composites. Here, using the LCAODFT Lab tool available on the EDISON Nano-Physics site, we performed first-principles density-functional theory calculations to determine the atomic configurations and binding energies of the CNTs in contact with polymers. For the polymer matrixes, we chose poly(acrylonitrile) (PAN), which is one of the most well-known polymer matrixes for the carbon nanofiber nanocomposites. Different chiralities and diameters of pristine CNTs were considered, and several PAN-CNT configurations were prepared based on the atomistic positions and directions of cyano group in PAN. The most favorable configuration of PAN was obtained when the PAN bound parallel to the surface of CNT. Our finding indicates the binding configurations are determined by the direction of the cyano group dominantly rather than the atomistic position of PAN, or the symmetry of CNTs. The result of increasing the length of CNT diameter suggests that PAN is inclinable to align evenly on the surface of relatively large size of CNT with the configuration parallel to the surface. These results obtained in this study will provide the starting point for the design of improved PAN-CNT composites for the next-generation ultra-strong and ultra-light carbon nanofibers.

• Transactions of Materials Processing
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• v.30 no.5
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• pp.226-235
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• 2021

The strain aging behavior of a low carbon dual phase steel was examined in two conditions: representing room temperature strain aging (100 ℃ × 1 hr after 7.5 % prestrain) and bake hardening process (170 ℃ × 20 min after 2 % prestrain), basing on carbon effective diffusion and dislocation distribution. The first principle calculations revealed that (Mn or Cr)-vacancy-C complexes exhibit the strongest attractive interaction compared to other complexes, therefore, act as strong trapping sites for carbon. For room temperature strain aging condition, the carbon effective diffusion distance is smaller than the dislocation distance in the high dislocation density region near ferrite/martensite interfaces as well as ferrite interior considering the carbon trapping effect of the (Mn or Cr)-vacancy-C complexes, implying ineffective Cottrell atmosphere formation. Under bake hardening condition, the carbon effective diffusion distance is larger compared to the dislocation distance in both regions. Therefore, formation of the Cottrell atmosphere is relatively easy resulting in to a relatively large increase in yield strength under bake hardening condition.

• Journal of the Korean institute of surface engineering
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• v.42 no.1
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• pp.8-12
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• 2009

Electronic structures and chemical bonding of Li-intercalated $LiTiS_2$ and $LiTiO_2$ were investigated by using discrete variational $X{\alpha}$ method as a first-principles molecular-orbital method. ${\alpha}-NaFeO_2$ structure is the equilibrium structure for $LiCoO_2$, which is widely used as a commercial cathode material for lithium secondary battery. The study especially focused on the charge state of Li ions and the magnitude of covalency around Li ions. The average voltage of lithium intercalation was calculated using pseudopotential method and the average intercalation voltage of $LiTiO_2$ was higher than that of $LiTiS_2$. It can be explained by the differences in Mulliken charge of lithium and the bond overlap population between the intercalated Li ions and anions in $LiTiO_2$ as well as $LiTiS_2$. The Mulliken charge, which means the ionicity of Li atom, was approximately 0.12 in $LiTiS_2$ and the bond overlap population (BOP) indicating the covalency between Ti and S was about 0.339. One the other hands, the Mulliken charge of lithium was about 0.79, which means that Li is fully ionized. The BOP, the covalency between Ti and O, was 0.181 in $LiTiO_2$. Because of high ionicity of Li and the weak covalency between Ti and the nearest anion, $LiTiO_2$ has a higher intercalation voltage than that of $LiTiS_2$.

• Journal of the Korean Magnetics Society
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• v.16 no.4
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• pp.193-196
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• 2006

The magnetic properties of Ni nanowires consisting of one to four atoms are investigated by mean of ab initio spin-polarized density functional calculations. Stability of zigzag-square $Ni_4$ nanowire is larger than $Ni_4$ nanowires with square. The magnetic moment of linear $Ni_1$ is $1.34{\mu_B}/atom$, which is the largest magnitude among moments of five Ni nanowires. The magnetic moment of Ninanowires show to be decreased by increasing the number of atoms in unit cell. The smallest moment is $0.91 {\mu_B}/atom$ for square $Ni_4$ nanowire. The spin polarization of zigzag-square $Ni_4$ nanowire is 32% higher than that of fcc bulk Ni.

• Current Applied Physics
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• v.18 no.11
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• pp.1338-1344
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• 2018

Band parameters and superconductivity of yttrium hypocarbide ($Y_2C$) have been investigated. The computations are performed using first-principles pseudopotential method within a generalized gradient approximation. The equilibrium lattice parameters have been determined and compared with experiment. Moreover, the material of interest is found to be stiffer for strains along the a-axis than those along the c-axis. A band-structure analysis of $Y_2C$ implied that the latter has a metallic character. The examination of Eliashberg Spectral Function indicates that Y-related phonon modes as well as C-related phonon modes are considerably involved in the progress of scattering of electrons. By integrating this function, the value of the average electron-phonon coupling parameter (${\lambda}$) is found to be 0.362 suggesting thus that $Y_2C$ is a weak coupling Bardeen-Copper-Schrieffer superconductor. The use of a reasonable value for the effective Coulomb repulsion parameter (${\mu}^*=0.10$) yielded a superconducting critical temperature $T_c$ of 0.59 K which is comparable with a previous theoretical value of 0.33 K. Upon compression (at pressure of 10 GPa) ${\lambda}$ and $T_c$ are increased to be 0.366 and 0.89 K, respectively, showing thus the pressure effect on the superconductivity in $Y_2C$. The spin-polarization calculations showed that the difference in the total energy between the magnetic and non-magnetic $Y_2C$ is weak.

• School Mathematics
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• v.19 no.4
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• pp.713-729
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• 2017

It is the 6th curriculum that first officially mentioned the use of calculators in elementary mathematics education in Korea. Since then, the curriculum has been more widely used than in the beginning. However, in actual textbooks, it is still not enough to see the utilization situation, and guidance in this textbook is very scarce. In particular, there is no relevant study that meets the standards of achievement of the curriculum. The purpose of this study is to investigate the contents of the research on the use of the calculator in the course of the curriculum change after the 6th curriculum, and to present the complex calculation, mathematical concept, mathematical principles and rules, mathematical problem solving. In addition, the course is presented in the textbooks that are appropriate for the achievement criteria and the application process for each topic.

• Earthquakes and Structures
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• v.5 no.5
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• pp.527-552
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• 2013

Development of flexural yielding and large rotation ductilities in the plastic hinge zones of frame members is synonymous with the spread of bar reinforcement yielding into the supporting anchorage. Yield penetration where it occurs, destroys interfacial bond between bar and concrete and reduces the strain development capacity of the reinforcement. This affects the plastic rotation capacity of the member by increasing the contribution of bar pullout. A side effect is increased strains in the compression zone within the plastic hinge region, which may be critical in displacement-based detailing procedures that are linked to concrete strains (e.g. in structural walls). To quantify the effects of yield penetration from first principles, closed form solutions of the field equations of bond over the anchorage are derived, considering bond plastification, cover debonding after bar yielding and spread of inelasticity in the anchorage. Strain development capacity is shown to be a totally different entity from stress development capacity and, in the framework of performance based design, bar slip and the length of debonding are calculated as functions of the bar strain at the loaded-end, to be used in calculations of pullout rotation at monolithic member connections. Analytical results are explored parametrically to lead to design charts for practical use of the paper's findings but also to identify the implications of the phenomena studied on the detailing requirements in the plastic hinge regions of flexural members including post-earthquake retrofits.