• 한국재료학회지
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• 제15권9호
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• pp.566-576
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• 2005

This paper describes an ab Initio study on interface energies, misfit strain energies, and electron structures at coherent interfaces Fe(bcc structure)/MCs(NaCl structure M=Ti, Zr, Hf). The interface energies at relaxed interfaces Fe/TiC, Fe/ZrC and Fe/HfC were 0.263, 0.153 and $0.271 J/m^2$, respectively. It was understood that the dependence of interface energy on the type of carbide was closely related to changes of the binding energies between Fe, M and C atoms before and after formation of the interfaces Fe/MCs with the help of the DLP/NNBB (Discrete Lattice Plane/ Nearest Neighbour Broken Bond) model and data of the electron structures. The misfit strain energies in Fe/TiC, Fe/ZrC and Fe/HfC systems were 0.390, 1.692 and 1.408 eV per 16 atoms(Fe: 8 atoms and MC; 8 atoms). More misfit energy was generated as difference of lattice parameters between the bulk Fe and the bulk MCs increased.

• 한국해양환경ㆍ에너지학회지
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• 제15권4호
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• pp.273-280
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• 2012

전산유체역학의 격자볼츠만법은 Navier-Stokes방정식의 시뮬레이션 기법 보다 비교적 간략한 이산화 방식으로 인하여 공학적 응용성을 더욱 넓혀 가고 있다. 본 논문에서는 단일 완화계수 및 D2Q9 방식으로 중력장하에서 액체영역에서의 다이나믹스만 계산하는 자유수면 시뮬레이션을 수행하였으며, 그 활용성을 검증하였다. 자유표면의 재구성방법, 분포함수의 조합으로 이루어진 경계조건, 표면장력, 중력장의 안정화, 격자의존성, 자유수면 끝단의 하단 벽면 이동 검증등을 수행하였으며, 그 결과치가 실험치의 데이터와 일치함을 보였다.

• 한국수소및신에너지학회논문집
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• 제9권1호
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• pp.31-37
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• 1998

Ti-Cr-V의 3원계 합금에 대하여 결정구조 격자상수 및 $30^{\circ}C$에서의 수소저장 특성을 조사하였다. 실험영역에서 Ti-Cr-V의 3원계 합금은 거의 모두 bcc구조를 갖는 단일상으로 구성되어 있고, 수소저장용량 및 유효수소저장용량은 합금 조성의 Ti/Cr비에 크게 의존하였으며, Ti/Cr비 약 0.75에서 그 최대치를 보였다. 합금들의 격자상수는 Ti/Cr비가 증가함에 따라 직선적으로 증가하였다. Ti/Cr비와 격자상수, 수소저장용량 및 유효수소 저장용량의 관계를 각 원소의 수소와의 친화력 및 순금속에서의 격자상수의 차이로써 설명하였다.

• 한국세라믹학회지
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• 제44권8호
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• pp.412-418
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• 2007

The atomic scale details of the melting of solid argon were monitored with the aid of molecular dynamics simulations. The potential energy distribution is substantially disturbed by an increase in the interatomic distance and the random of set distance from the lattice points, with increasing temperature. The potential energy barriers between the lattice points decrease in magnitude with the temperature. Eventually, at the melting point, these barriers can be overcome by atoms that are excited with the entropy gain acquired when the atoms obtain rotational freedom in their atomic motion, and the rotational freedom leads to the collapse of the crystal structure. Furthermore, it was found that the surface of crystals plays an important role in the melting process: the surface eliminates the barrier for the nucleation of the liquid phase and facilitates the melting process. Moreover, the atomic structure of the surface varies with increasing temperature, first via surface roughening and then, before the bulk melts, via surface melting.

• Journal of Magnetics
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• 제19권2호
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• pp.116-120
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• 2014

The spin-lattice relaxation time, $T_1$, for $^{69}Ga$, $^{71}Ga$, and $^{75}As$ nuclei in GaAs:$Mn^{2+}$ single crystals was measured as a function of temperature. The values of $T_1$ for $^{69}Ga$, $^{71}Ga$, and $^{75}As$ nuclei were found to decrease with increasing temperature. The $T_1$ values in GaAs:$Mn^{2+}$ crystal are similar to those in pure GaAs crystal. The calculated activation energies for the $^{69}Ga$, $^{71}Ga$, and $^{75}As$ nuclei are 4.34, 4.07, and 3.99 kJ/mol. It turns out that the paramagnetic impurity effect of $Mn^{2+}$ ion doped in GaAs single crystal was not strong on the spin-lattice relaxation time.

• Steel and Composite Structures
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• 제27권2호
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• pp.135-147
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• 2018

Quasi-static three-point bending tests on sandwich beams with expanded metal sheets as core were conducted. Relationships between the force and displacement at the mid-span of the sandwich beams were obtained from the experiments. Numerical simulations were carried out using ABAQUS/EXPLCIT and the results were thoroughly compared with the experimental results. A parametric analysis was performed using a Box-Behnken design (BBD) for the design of experiments (DOE) techniques and a finite element modeling. Then, the influence of the core layers number, size of the cell and, thickness of the substrates was investigated. The results showed that the increase in the size of the expanded metal cell in a reasonable range was required to improve the performance of the structure under bending collapse. It was found that core layers number and size of the cell was key factors governing the quasi-static response of the sandwich beams with lattice cores.

• 한국가시화정보학회:학술대회논문집
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• 한국가시화정보학회 2006년도 추계학술대회 논문집
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• pp.86-91
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• 2006

In this parer, we present the bubble forming and motion in the micro channel by using the two-dimensional numerical computation and experiment. In the numerical computation, The Lattice Boltzmann method(LBM) and free-energy model is used to treat the interfacial force and deformation of binary fluid system, drawn in to a micro channel and a numerical simulation is carried out by using the parallel computation method. The urn in this investigation is to examine the applicability of LBM to numerical analysis and experimental method of binary fluid separation and motion in the micro channel.

• Bulletin of the Korean Chemical Society
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• 제18권8호
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• pp.841-850
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• 1997

A simple molecular theory of mixtures is formulated based on the nonrandom two-fluid lattice-hole theory of fluids. The model is applicable to mixtures over a density range from zero to liquid density. Pure fluids can be completely characterized with only two molecular parameters and an additional binary interaction energy is required for a binary mixture. The thermodynamic properties of ternary and higher order mixtures are completely defined in terms of the pure fluid parameters and the binary interaction energies. The Quantitative prediction of vapor-liquid, and solid-vapor equilibria of various mixtures are demonstrated. The model is useful, in particular, for mixtures whose molecules differ greatly in size. For real mixtures, satisfactory agreements are resulted from experiment. Also, the equation of state (EOS) is characterized well, even the liquid-liquid equilibria behaviors of organic mixtures and polymer solutions with a temperature-dependent binary interaction energy parameter.

• Bulletin of the Korean Chemical Society
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• 제11권5호
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• pp.438-446
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• 1990

In order to elucidate conformational properties of bilayer semiflexible amphiphile molecules, we derive a expression of free energy separation with respect to bilayer width, and segment density profiles on the basis of cubic lattice model. Our result shows that at the moderate surface coverage region (i.e., ${\sigma}$ < 0.35), bilayer system tends to have thermodynamically favorable bilayer width corresponding to free energy minimum condition resulting from the major contribution of attractive interaction between chain segments. However such a favorable bilayer width do not occur in the region of high surface converage (i.e., ${\sigma}$> 0.4) where repulsive interaction between chain segments is considered to be dominant.

• Bulletin of the Korean Chemical Society
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• 제29권10호
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• pp.1969-1972
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• 2008

In this study, horse spleen apoferritins were induced to form biominerals using up to 3000 Fe atoms per protein molecule. The morphology and crystallinity of the nanometer-sized biominerals formed in the ferritins were then analyzed using field emission-energy filtering-transmission electron microscopy (FE-TEM). The ferritins were found to have reconstitution yields of 60-70% in the experiments. The mean core size of the ferritins varied somewhat with protein concentrations, indicating that crystal growth in ferritins could be controlled via protein concentrations. The core mineral size increased with the amount of Fe used. Lattice fringes of the core, associated with good crystallinity, were found in all samples. The lattice fringe images of a single domain ferrihydrite mineral appeared frequently in the (011) planes (d-spacing of 0.246 nm) under [100] zone axis in all samples of this study. In addition, the lattice image occasionally revealed fringes corresponding to the (100) planes (d = 0.254 nm) from the [001] zone axis, indicating the characteristic pattern of hexagonal crystal lattice. Diffraction patterns in the minerals identified as ferrihydrite were fitted well into the space group of $P3_{1c}$.