• Bulletin of the Korean Chemical Society
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• v.34 no.8
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• pp.2281-2285
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• 2013

The electronic structure, optical spectra, and thermodynamic properties of the three FOX-7 polymorphs (${\alpha}$, ${\beta}$, and ${\gamma}$) have been studied systematically using density functional theory. The LDA (CA-PZ) and generalized gradient approximation (GGA) (PW91) functions were used to relax the three FOX-7 phases without any constraint. Their density of states and partial density of states were calculated and analyzed. The band gaps for the three phases were calculated and the sequence of their sensitivity was presented. Their absorption coefficients were computed and compared. The thermodynamic functions including enthalpy (H), entropy (S), free energy (G), and heat capacity ($C_p$) for the three phases were evaluated.

• Journal of Adhesion and Interface
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• v.10 no.3
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• pp.127-133
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• 2009

Acrylic pressure sensitive adhesives (PSAs) are used in various field of high-technology industries such as semiconductor, display, mobile, automobile, and so on. Because of they have high durabilities and can be easily introduced functional groups in their molecular structures. PSA perfomances has an effect on their applications in industry process operation, reliability of final products. In this study, PSA performances as a function of fim thickness which is one of the impact factors effects on PSA performances will be investigated using combinatorial methods. Acrylic PSAs are synthesized using 2-ethylhexyl acrylate and acrylic acid. Thickness-gradient of acrylic PSA sample is made by a micro applicator. We compare general coating method with thickness-gradient coating method and evaluate the reappearance of combinatorial methods compared with existing coating method. Thickness-gradient of acrylic PSA sample shows rough and broad data tendency.

• Journal of the Korean institute of surface engineering
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• v.44 no.1
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• pp.1-6
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• 2011

A NiW functional alloy plating was investigated as variables of metal ion concentration, complexing agent, temperature, pH and applied current density. Even if numerous studies on reaction mechanism of NiW induced codeposition were carried out during couples of decade, it has not been acceptable reaction mechanism. This study was focused on the effect of the plating variables on the alloy composition in the NiW alloy plating. Applied current density could control mainly the alloy composition rather than other plating variables. It has also been confirmed that the functional alloy plating such as layered or gradient plating was possible by controlling applied current density.

• Nuclear Engineering and Technology
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• v.53 no.2
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• pp.592-602
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• 2021

Thorium compounds have attracted immense scientific and technological attention with regard to both fundamental and practical implications, owing to unique chemical and physical properties like high melting point, high density and thermal conductivity. Hereby, we investigate the mechanical and thermodynamic stability and report on the structural, electronic and magnetic properties of new silicon-doped cubic ternary thorium phosphides ThSi_xP_1-x (x = 0, 0.25, 0.5, 0.75 and 1). The first-principles density functional theory procedure was adopted within full-potential linearized augmented plane wave (FP-LAPW) method. The exchange and correlation potential terms were treated within Generalized-Gradient-Approximation functional modified by Perdew-Burke-Ernzerrhof parameterizations. The proposed compounds showed mechanical and thermodynamic stable structure and hence can be synthesized experimentally. The calculated lattice parameters, bulk modulus, total energy, density of states, electronic band structure and spin magnetic moments of the compounds revealed considerable correlation to the Si substitution for P and the relative Si/P doping concentration. The electronic and magnetic properties of the doped compounds rendered them non-magnetic but metallic in nature. The main orbital contribution to the Fermi level arises from the hybridization of Th(6d+5f) and (Si+P)3p states. Reported results may have potential implications with regard to both fundamental point of view and technological prospects such as fuel materials for clean nuclear energy.

• Korean Journal of Materials Research
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• v.18 no.12
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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.

• Journal of the Korean Electrochemical Society
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• v.13 no.4
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• pp.270-276
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• 2010

Nickel-copper foam electrodes with pore gradient micro framework and nano-ramified wall have been prepared by using an electrochemical deposition process. Growth habit of nickel-copper co-deposits was quite different from that of pure nickel deposit. In particular, the ramified structure of the individual particles was getting clear with chloride ion content in the electrolyte. The ratio of nickel to copper in the deposits decreased with the distance away from the substrate and the more chloride ions in the electrolyte led to the more nickel content throughout the deposits. Compositional analysis for the cross section of a ramified branch, together with tactical selective copper etching, proved that the copper content increased with approaching central region of the cross section. Such a composition gradient actually disappeared after heat treatment. It is anticipated that the pore gradient nickel-copper nanostructured foams presented in this work might be a promising option for the high-performance electrode in functional electrochemical devices.

• Journal of the Korean Ceramic Society
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• v.49 no.1
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• pp.48-55
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• 2012

Degradation of performance and life time of a functional material or device thereof is induced, to a great extent, by mass transfer in the material that is driven by various thermodynamic forces imposed intentionally or accidentally during its operation or service. The forces are any gradient of intensive thermodynamic variables, component chemical potentials, electrical potential, temperature, stresses, and the like. This paper reviews electric-field induced degradation phenomena in ionic solid compounds including insulation resistance degradation, crystal shift, microstructural alterations, compositional unmixing, and compound decomposition. Their inner workings are also discussed qualitatively.

• Steel and Composite Structures
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• v.44 no.1
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• pp.17-31
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• 2022

This investigation studies the characteristics of wave dispersion in sigmoid functionally graded (SFG) curved beams lying on an elastic substrate for the first time. Homogenization process was performed with the help of sigmoid function and two power laws. Moreover, various materials such as Zirconia, Alumina, Monel and Nickel steel were explored as curved beams materials. In addition, curved beams were rested on an elastic substrate which was modelled based on Winkler-Pasternak foundation. The SFG curved beams' governing equations were derived according to Euler-Bernoulli curved beam theory which is known as classic beam theory and Hamilton's principle. The resulted governing equations were solved via an analytical method. In order to validate the utilized method, the obtained outcomes were compared with other researches. Finally, the influences of various parameters, including wave number, opening angle, gradient index, Winkler coefficient and Pasternak coefficient were evaluated and indicated in the form of diagrams.

• Investigative Magnetic Resonance Imaging
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• v.21 no.4
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• pp.223-232
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• 2017

Purpose: To report the use of multiband accelerated echo-planar imaging (EPI) for resting-state functional MRI (rs-fMRI) to achieve rapid high temporal resolution at 3T compared to conventional EPI. Materials and Methods: rs-fMRI data were acquired from 20 healthy right-handed volunteers by using three methods: conventional single-band gradient-echo EPI acquisition (Data 1), multiband gradient-echo EPI acquisition with 240 volumes (Data 2) and 480 volumes (Data 3). Temporal signal-to-noise ratio (tSNR) maps were obtained by dividing the mean of the time course of each voxel by its temporal standard deviation. The resting-state sensorimotor network (SMN) and default mode network (DMN) were estimated using independent component analysis (ICA) and a seed-based method. One-way analysis of variance (ANOVA) was performed between the tSNR map, SMN, and DMN from the three data sets for between-group analysis. P < 0.05 with a family-wise error (FWE) correction for multiple comparisons was considered statistically significant. Results: One-way ANOVA and post-hoc two-sample t-tests showed that the tSNR was higher in Data 1 than Data 2 and 3 in white matter structures such as the striatum and medial and superior longitudinal fasciculus. One-way ANOVA revealed no differences in SMN or DMN across the three data sets. Conclusion: Within the adapted metrics estimated under specific imaging conditions employed in this study, multiband accelerated EPI, which substantially reduced scan times, provides the same quality image of functional connectivity as rs-fMRI by using conventional EPI at 3T. Under employed imaging conditions, this technique shows strong potential for clinical acceptance and translation of rs-fMRI protocols with potential advantages in spatial and/or temporal resolution. However, further study is warranted to evaluate whether the current findings can be generalized in diverse settings.

• Bulletin of the Korean Chemical Society
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• v.35 no.7
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• pp.2013-2018
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• 2014

The adsorption and decomposition of trimethylene oxide ($C_3H_6O$) molecule on the Al(111) surface were investigated by the generalized gradient approximation (GGA) of density functional theory (DFT). The calculations employed a supercell ($6{\times}6{\times}3$) slab model and three-dimensional periodic boundary conditions. The strong attractive forces between $C_3H_6O$ molecule and Al atoms induce the C-O bond breaking of the ring $C_3H_6O$ molecule. Subsequently, the dissociated radical fragments of $C_3H_6O$ molecule oxidize the Al surface. The largest adsorption energy is about -260.0 kJ/mol in V3, V4 and P2, resulting a ring break at the C-O bond. We also investigated the decomposition mechanism of $C_3H_6O$ molecules on the Al(111) surface. The activation energies ($E_a$) for the dissociations V3, V4 and P2 are 133.3, 166.8 and 174.0 kJ/mol, respectively. The hcp site is the most reactive position for $C_3H_6O$ decomposing.