• Proceeding of EDISON Challenge
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• 2017.03a
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• pp.110-117
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• 2017

Multiscale Simulation은 sub-nano scale의 전자 구조에서부터 macro scale의 multibody system에 이르기까지 다양한 시간/공간 스케일을 관통하는 시뮬레이션 기법이다. 즉, 전자수준에서의 변화로 인한 분자 전체의 구조 변화와 그에 따른 기능의 변화를 알 수 있는 simulation 방법으로 다양한 스케일에서 분자의 정보를 얻을 수 있다는 점에서 최근 중요하게 여겨지는 시뮬레이션 방법 중 하나이다. 따라서 본 연구에서는 몇 가지의 EDISON_CHEM 솔버들을 조합하여 Multiscale Simulation의 가능성을 제시하고자 한다. 또한, 세부적으로 양자계산 시에 어떤 이론을 선택하여 계산하면 더 정확한지, basis set 선택 시 발생하는 basis set superposition error(BSSE)로 인한 분자 수준의 물성의 오차는 어느정도 인지 알아보고자 했다. 본 연구에서는 비교적 간단하지만 온실 가스이자 에너지원으로 각광받고 있는 메탄을 대상으로 하였다. 다양한 시공간 스케일을 다루는 에디슨 솔버들 중에 양자 수준의 계산을 할 수 있는 솔버로는 "GAMESS"를 이용했고, 이 결과를 통해 분자 수준의 물성을 알아보기 위한 솔버로는 "사용자 지정 역장을 사용한 일반 분자동력학(general_MD)"과 "두가지 서로 다른 종류의 LJ입자에 대한 분자동력 시뮬레이션 프로그램(sejong_lj))"을 이용했다. 메탄의 상 전이 과정에 대한 연구 결과 Hartree fock (HF) self-consistent theory를 통해 얻은 force field 보다는 Second-order Møller-Plesset (MP2) perturbation theory로 얻은 force field가 더 정확한 상 전이 온도를 예측한다는 것을 메탄의 coarse-grained simulation을 통해 알 수 있었다. 또한, MP2 이론으로 구한 force field에서 BSSE를 보정해주면 실험적으로 구한 메탄의 상 전이 온도와 더 근사한 값의 시뮬레이션 결과를 얻을 수 있었다. 이를 통해 전자 간의 상호작용을 더 정교하게 계산하는 MP2 이론으로 force field를 구해서 BSSE를 보정해주면 계산의 결과가 정확해진다는 것을 알 수 있었으며 이것이 EDISON_CHEM의 솔버들로 가능하다는 것을 제시하였다.

• Journal of the Korean Society for Heat Treatment
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• v.31 no.1
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• pp.12-17
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• 2018

We investigated the corrosion behavior of commercially pure cold working processed (CP)-Ti with coarse-grained (CG) microstructure heat-treated at $400^{\circ}C$ and $600^{\circ}C$, respectively. It is observed that corrosion resistance of as-received CP-Ti heat-treated at $400^{\circ}C$, at which recrystallization proceeds, is largely improved. Interestingly, the mechanical property of CP-Ti sample at $400^{\circ}C$ was scarcely deteriorated. It is attributed to the decrease of the defects such as strain variance and dislocation density. On the other hand, the annealing treatment at $600^{\circ}C$ of CP-Ti plate causes to grain growth with the noticeable reduction of mechanical property. Hence, it is considered that defect density such as strain and dislocation density is important microstructural parameter for the improvement of corrosion resistance. The introduction of proper annealing treatment can help to improve corrosion resistance without scarifying mechanical property of CP-Ti.

• Proceedings of the Korean Society for Technology of Plasticity Conference
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• 2007.10a
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• pp.25-26
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• 2007

At the time when nanostructured materials (NSMs) are becoming a major focus of materials research, the attention of researchers is turning more to their mechanical performance. In contrast with conventional coarse grained materials, which are either strong or ductile, but rarely both at the same time, it is expected that with NSMs both high strength and ductility can be achieved and confirmed by several experimental studies. In spite of the significant interest and efforts in the mechanical properties of NSMs, deformation mechanisms during plastic deformation as well as elastic deformation are not well established yet. In this talk, the deformation mechanisms of NSMs under various grain sizes, temperatures and strain rates were investigated. It is based on recent modelling that appears to provide a conclusive description of the phenomenology and the mechanisms underlying the mechanical properties of NSMs. Based on the theoretical model that provides an adequate description of the grain size dependence of elasticity and plasticity covering all grain size range from coarse down to the nanoscale, the tensile deformation response of NSMs, especially focusing on the deformation mechanisms was investigated.

• Proceedings of the Korean Powder Metallurgy Institute Conference
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• 2006.09b
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• pp.994-995
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• 2006

The microstructure of the extruded Al-20Si bars showed a homogeneous distribution of eutectic Si and primary Si particles embedded in the Al matrix. The grain size of ${\alpha}-Al$ varied from 150 to 600 nm and the size of the eutectic Si and primary Si in the extruded bars was about 100 - 200 nm. The room temperature tensile strength of the alloy with a powder size $<26{\mu}m$ was 322 MPa, while for the coarser powder ($45-106{\mu}m$) it was 230 MPa. With decreasing powder size from $45-106{\mu}m$ to $<26{\mu}m$, the specific wear of all the alloys decreased significantly at all sliding speeds due to the higher strength achieved by ultrafine-grained constituent phases. The fracture mechanism of failure in tension testing and wear testing was also studied.

• Journal of Powder Materials
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• v.27 no.3
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• pp.203-209
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• 2020

The automotive industry has focused on the development of metallic materials with high specific strength, which can meet both fuel economy and safety goals. Here, a new class of ultrafine-grained high-Mn steels containing nano-scale oxides is developed using powder metallurgy. First, high-energy mechanical milling is performed to dissolve alloying elements in Fe and reduce the grain size to the nanometer regime. Second, the ball-milled powder is consolidated using spark plasma sintering. During spark plasma sintering, nanoscale manganese oxides are generated in Fe-15Mn steels, while other nanoscale oxides (e.g., aluminum, silicon, titanium) are produced in Fe-15Mn-3Al-3Si and Fe-15Mn-3Ti steels. Finally, the phases and resulting hardness of a variety of high-Mn steels are compared. As a result, the sintered pallets exhibit superior hardness when elements with higher oxygen affinity are added; these elements attract oxygen from Mn and form nanoscale oxides that can greatly improve the strength of high-Mn steels.

• Journal of the Mineralogical Society of Korea
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• v.20 no.4
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• pp.255-260
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• 2007

The loess on the Chinese loess plateau is not only the accumulation of Asian dust but also the source materials of Hwangsa. The eolian carbonates of the loess were dissolved and reprecipitated to form secondary pedogenic carbonates by the post-depositional weathering during the interglacial time. Mineralogical analysis shows that the secondary calcites are composed mostly of a nanosized fibrous calcite with rather constant width ($30{\sim}50nm$) and highly variable length. The nano calcite is the major authigenic mineral, which occurs as the fine-grained matrix of the loess and paleosol. The nano calcite was recently reported in the Hwangsa, where it was originated from the source regions of Chinese loess plateau.

• Korean Journal of Materials Research
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• v.31 no.9
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• pp.488-495
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• 2021

Solid state grain growth (SSCG) is a method of growing large single crystals from seed single crystals by abnormal grain growth in a small-grained matrix. During grain growth, pores are often trapped in the matrix and remain in single crystals. Aerosol deposition (AD) is a method of manufacturing films with almost full density from nano grains by causing high energy collision between substrates and ceramic powders. AD and SSCG are used to grow single crystals with few pores. BaTiO₃ films are coated on (100) SrTiO₃ seeds by AD. To generate grain growth, BaTiO₃ films are heated to 1,300 ℃ and held for 10 h, and entire films are grown as single crystals. The condition of grain growth driving force is ∆G_max < ∆G_c ≤ ∆G_seed. On the other hand, the condition of grain growth driving force in BaTiO₃ AD films heat-treated at 1,100 and 1,200 ℃ is ∆G_c < ∆G_max, and single crystals are not grown.

• Journal of information and communication convergence engineering
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• v.7 no.4
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• pp.530-534
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• 2009

C-axis-oriented ZnO thin films were successfully deposited on p-Si (100) in an RF magnetron sputtering system. Deposition conditions such as deposition power, working pressure, and oxygen gas ratio $O_2/(O_2+Ar)$ were varied. Crystalline structures of the deposited ZnO films were investigated by a scanning electron microscope (SEM) technique. Results show that the deposition parameters can have a strong impact on the preferred orientations and grain sizes of the deposited ZnO films.

• Proceedings of the Korean Society for Technology of Plasticity Conference
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• 1998.03a
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• pp.72-75
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• 1998

High temperature deformation behavior of Al85Ni10Y5 alloy extrudates fabricated with amorphous ribbons was investigated at temperature range form 300 to 550$^{\circ}C$ by torsion tests. Thermal properties of amorphous ribbons as a function of aging temperature was studied by Differential Scanning Calorimetry(DSC). The Al phase crystallite firstly formed in the amorphous ribbons and its crystallization temperature(Tx) was ∼210$^{\circ}C$. During the processings of consolidation and extrusion, nano-grained structure was formed in the Al85Ni10Y5 alloy extrudates. The as-extrudated Al85Ni10Y5 alloy and the Al85Ni10Y5 alloy annealed at 250$^{\circ}C$ for 1 hour showed the flow curve of DRV(dynamic recovery) during hot deformation at 400-550$^{\circ}C$. On the other hand, the Al85Ni10Y5 alloy annealed at 400$^{\circ}C$ for 1 hour showed the flow curve of DRX(dynamic recrystallization) during hot deformation at 450-500$^{\circ}C$.

• Proceedings of the Korean Powder Metallurgy Institute Conference
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• 2006.09a
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• pp.344-345
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• 2006

The linear intercept (LI) method was used to quantitatively measure the intercepts of WC grains in nano-grained WC-10Co hardmetal. When the surveyed intercept numbers of WC grain exceeded 200, the statistic data for the mean grain size of WC were reproduced. The discriminative minimal grain size of used LI method was 12 nm; the maximum intercept of WC grain was 109 nm; the average intercept of WC grains was 45 nm and the corresponding 3D mean grain size of WC was 70 nm which is agreeable with the XRD outcome.