• Journal of the Mineralogical Society of Korea
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• v.27 no.4
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• pp.271-281
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• 2014

The physicochemical properties of clay minerals have been investigated at the atomistic to nano scale. The microscopic studies are often challenging to perform by using experimental approaches alone. In particular, hydroxyl groups of octahedral sheets in 2:1 clay minerals have been hypothesized to impact the sorption process of metal cations; however, X-ray based techniques alone, a common tool for mineral structure examination, cannot properly test the hypothesis. The current study has examined whether computational mineralogy techniques can be applied to examine the hydroxyl structures of clay minerals. Based on quantum-mechanics and molecular-mechanics computational methods, geometry optimizations were carried out for representative dioctahedral and trioctahedral phyllosilicate minerals. Both methods well reproduced the experimental lattice parameters; however, for structural distortion occurring in the tetrahedral or octahedral sheets, molecular mechanics showed significant deviations from experimental data. The orientation angle of the hydroxyl with respect to (001) basal plane is determined by the balance of repulsion between the hydroxyl proton and Si cations of tetrahedral sites; the quantum-mechanics method predicted $25-26^{\circ}$ for the angle, whereas the angle predicted by the molecular-mechanics method was much higher by $10^{\circ}$ (i.e., $35^{\circ}$). These results demonstrate that computational mineralogy techniques are a reliable tool for clay mineral studies and can be used to further elucidate the roles of hydroxyls in metal sorption process.

• Journal of the Korean Magnetics Society
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• v.16 no.1
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• pp.23-27
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• 2006

By substituting Mn or Cr for Co in inverse spinel $CoFe_2O_4,\;Mn_xCo_{1-x}Fe_2O_4\;and\;Cr_xCo_{1-x}Fe_2O_4$ and thin films were prepared by sol-gel method and their structural and magnetic properties were investigated. X-ray diffraction indicates that the cubic lattice constant increase for the Mn substitution while it hardly changes for the Cr substitution. Substitution of $Mn^{2+}$ for octahedral $Co^{2+}$ sites can explain the increase of lattice constant in $Mn_xCo_{1-x}Fe_2O_4$. On the other hand, Substitution of $Cr^{3+}$ for octahedral $Co^{2+}$ and subsequent reduction of $Fe^{3+}$ ion into $Fe^{2+}$ are expected to happen. Mossbauer spectroscopy measurements on $Cr_xCo_{1-x}Fe_2P_4$ indicate the existence of tetrahedral $Fe^{2+}$ ions that are created through reduction of tetrahedral $Fe^{3+}$ ions in order to compensate charge imbalance happened by $Cr^{3+}$ substitution for octahedral $Co^{2+}$ sites. On the other hand, no $Fe^{2+}$ ions were detected by Mossbauer spectroscopy for $Mn_xCo_{1-x}Fe_2O_4$. A migration of $Fe^{3+}$ ions from octahedral to tetrahedral sites In $Mn_xCo_{1-x}Fe_2O_4$ was detected by Mossbauer spectroscopy for x>0.47. Vibrating sample magnetometry measurements on the samples at room temperature revealed that the saturation magnetization increases by Mn and Cr substitution for certain range of x, qualitatively explainable in terms of the comparison of spin magnetic moment among the related transition-metal ions.

• Proceedings of the Korea Water Resources Association Conference
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• 2022.05a
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• pp.93-93
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• 2022

최근 이상기후로 인하여 우리나라 산림에 태풍 및 국지성 호우가 빈번히 발생하고 있다. 이로 인해 사면재해가 많이 발생하고 있으며 그 중 호우로 인한 많은 양의 물과 함께 토석 및 부유물이 중력에 의해 경사면을 따라 흐름 형태를 보이는 토석류 재해는 속도가 매우 빠르고 파괴적이며 그 결과는 비참하기까지 하다. 더구나 인구밀도가 낮은 산지 계곡부 뿐만 아니라 도시지역에서도 토석류 재해가 빈번히 발생하며 국내 및 해외에서도 토석류에 의한 피해사례는 자주 볼 수 있다. 이러한 토석류 재해의 피해를 줄이고자 토석류의 유동성을 저감시키기 위한 대책구조물의 시공이 많이 이루어지고 있으며 최근에는 투과형 구조물 중 하나인 원통형 기둥구조물을 그룹 형태로의 시공하는 경우가 늘어나고 있다. 토석류와 대책구조물 간의 상호작용은 월류(overflow), 쳐오름(run-up), 역류(backwater) 등의 복잡한 흐름 거동을 보인다. 하지만 원통형 대책구조물에 대한연구가 많이 이루어져 있지 않고 대규모 실험 또한 비용이 많이 소요되고 실행하기도 어렵다. 이 연구는 오픈소스 소프트웨어인 OpenFOAM을 사용하여 원통형 대책구조물의 설치 조건에 따라 토석류 흐름에 미치는 영향을 분석하였다. 짧은 시간 내에 흐름이 발생하고 비뉴튼 유체 특성을 갖는 토석류의 유효전단응력이 난류전단응력에 비해 상당히 크므로 난류의 영향은 무시하였다. 계산된 수치모의의 결과를 같은 규모로 시행한 실험결과와 비교분석 및 검증하였다. 공학학적 문제에 적용 가능하도록 비교적 낮은 해상도의 계산 격자를 사용했지만 실험에서 보여지는 토석류의 흐름거동을 양호하게 재현했으며 원통형 대책구조물의 배치조건에 따라 토석류 선단부 유속의 감소 정도 및 시간에 따른 흐름깊이 변화를 분석할 수 있었다. 이 연구는 다양한 조건을 가지는 토석류 흐름을 해석하는데 유용하게 활용할 수 있으며, 추후 복잡한 실제지형 조건을 고려하는 연구를 통하여 적용성을 확보하고자 한다.

• Korean Journal of Crystallography
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• v.9 no.1
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• pp.48-52
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• 1998

The new Nd3Ba5Co4O15 phase was synthesized with Nd2O3, BaCO3, and Co3O4 by solid state reaction at 1200℃ with intermittent grinding. The crystal structure of Nd3Ba5Co4O15 has been refined on X-ray diffraction powder data by means of Rietveld method. The starting model was based on the Nd3.43Ba4.42Co2.23Al1.77O15 structure. The crystal system was hexagonal, space group P63mc(186), a=11.629(3) Å, c=6.842(2) Å. Final R values were Rwp=0.097 and Rp=0.068. The structure consists of clusters of CoVICoIV3O15 in which a CoVI octahedron shares corners with 3CoIV tetrahedra.

• Journal of the Korean Magnetics Society
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• v.16 no.6
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• pp.287-292
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• 2006

Al substituted $CoAl_{0.5}Fe_{1.5}O_{4}$ has been studied with x-ray and neutron diffraction, $M\"{o}ssbauer$ spectroscopy and magnetization measurements. $CoAl_{0.5}Fe_{1.5}O_{4}$ revealed a cubic spinel structure of ferrinmagnetic long range ordering at room temperature, with magnetic moments of $Fe^{3+}(A)(-2.29{\mu}_{B}),\;Fe^{3+}(B)(3.81\;{\mu}_{B}),\;Co^{2+}(B)(2.66{\mu}_{B})$, respectively. The temperature dependence of the magnetic hyperfine field in $^{57}Fe$ nuclei at the tetrahedral (A) and octahedral (B) sites was analyzed based on the $N\'{e}el$ theory of magnetism. In the sample of $CoAl_{0.5}Fe_{1.5}O_{4}$, the interaction A-B interaction and intrasublattice A-A superexchange interaction were antiferromagnetic with strengths of $J_{A-B}=-19.3{\pm}0.2k_{B}\;and\;J_{A-A}=-21.6{\pm}0.2k_{B}$, respectively, while the intrasublattice B-B superexchange interaction was found to be ferromagnetic with a strength of $J_{B-B}=3.8{\pm}0.2k_{B}$.

• Journal of the Korean Magnetics Society
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• v.7 no.2
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• pp.76-81
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• 1997

$Cu_{0.9}Ni_{0.1}Fe_2O_4$ has been studied with Mossbauer spectroscopy and X-ray diffraction. The crystal structure is found to be a cubic spinel with the lattice constant $a_0=8.386{\AA}$. The Curie temperature is determined to be $T_c=755K$ for a heating rate of 5 K/ min. The Mossbauer spectra consist of two six-line patterns corresponding to $Fe^{3+}$ at the tetrahedral(A) and octahedral(B) sites. Debye temperatures for A and B sites are found to be 568 k and 194 K, respectively. Atomic migration of $Cu_{0.9}Ni_{0.1}Fe_2O_4$ begins near 350 K and increases rapidly with increasing temperature such a degree that 71% of the ferric ions as A sites have moved over to the B sites at 550 K.

• Journal of the Korean Magnetics Society
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• v.5 no.1
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• pp.58-63
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• 1995

The crystallographic and magnetic properties of the ferrimagnetic $Ni_{0.5}Co_{0.5}Fe_{2}O_{4}$ have been studied by X-ray and $M\"{o}ssbauer$ measurements. The Crystal structure is found to be spinel structure with the lattice constant $a_{0}=8.346{\pm}0.005\;{\AA}$. $M\"{o}ssbauer$ spectra of $Ni_{0.5}Co_{0.5}Fe_{2}O_{4}$ have been taken at various temperatures rallging from 13 to 780 K. The isomer shifts indicate that the valence states of the Fe ions for tetrahedral(A) and octahedral(B) sites have ferric character. Debye temperatures for the A and B sites are found to be $441{\pm}5\;K$ and $321{\pm}5\;K$, respectively. Atomic migration from the A to the B sites starts near 500 K and increases rapidly with increasing temperature to such a degree that 51 % of the ferric ions at the A sites have moved over to the B sites by 700 K.

• Journal of the Korean Magnetics Society
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• v.17 no.1
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• pp.30-33
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• 2007

The $FeIn_2S_4$ exhibits an inverse spinel which Fe ions are occupied to the octahedral(B) site, while In ions are occupied to both the tetrahedral(A) and the octahedral(B) site. The $N\'{e}el$ temperature($T_N$) is determined to be 13 K. The effective moment of $FeIn_2S_4$ found to be $5.094{\mu}_B$ from the fit of Curie-Weiss inverse susceptibility for the temperature range over $T_N$, implying angular momentum contribution. The angular momentum contribution is shown in $M\"{o}ssbauer$ spectra for the antiferromagnetic ordering region($T{\leq}\;13K$), too. A weak $Fe^{2+}(B)-S^2-Fe^{2+}(B)$ interaction is responsible for a low $N\'{e}el$ temperature($T_N$) in $FeIn_2S_4$ system. The temperature dependence of electric quadrupole interaction is explained by z-axial crystalline field energy.

• Journal of the Korean Magnetics Society
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• v.16 no.1
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• pp.14-17
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• 2006

[ $AIFeO_3$ ]has been studied by x-ray diffraction (XRD), vibrating sample magnetometer, Mossbauer spectroscopy. The crystal structure is found to orthorhombic with the lattice parameters being $a_0=4.983\;{\AA},\;b_0=8.554\;{\AA},\;c_0=9.239\;{\AA}$, Magnetic hysteresis curve for $AIFeO_3$ showed weakly ferromagnetic phase at room temperature and a asymmetric shape dependent on the direction of applied field at low temperature. The Curie temperature determined by the temperature dependence of magnetization is 250 K. Mossbauer spectra of $AIFeO_3$ have been taken from 4.2 K to 295 K. Isomer shift at room temperature are found to be $0.11\~0.32\;mm/s$, which is consistent with ferric state. The absorption lines widths become broader with increasing temperature, which is attributed to the Fe ions distribution of each cation site and anisotropy energy difference of each sublattice.

• Journal of the Korean Magnetics Society
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• v.8 no.3
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• pp.118-124
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• 1998

$Ni_{0.65}Zn_{0.35}Cu_{0.1}Fe{1.9}O_4$ has been studied with Mossbauer spectroscopy and X-ray diffraction. The crystal structure is found to be a cubic spinel with the lattice constant $a_0=8.390{\AA}$. Mossbauer spectra of $Ni_{0.65}Zn_{0.35}Cu_{0.1}Fe{1.9}O_4$ has been taken at various temperatures ranging from 12 K to 705 K. The isomer shift indicates that iron ions are ferric at tetrahedral [A] and octahedral sites [B], respectively. The Neel temperature is determined to be $T_N=705\;K$. As the temperature increases toward $T_N$ a systematic line broadening effect in the Mossbauer spectrum is observed and interpreted to originate from different temperature dependencies of the magnetic hyperfine fields at various iron sites. The quadrupole splitting just on $T_N$ is 0.41 mm/s whereas the quadrupole shift below $T_N$ vanishes. This implies that the orientation of the magnetic hyperfine field with respect to be principal axes of the electric field gradient is random.