• 한국재료학회지
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• 제17권7호
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• pp.358-360
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• 2007

Cobalt subtitution on NiSi is investigated by using an ab-initio calculation. Firstly, a relaxed NiSi structure is calculated and the calculated lattice parameters are compared with experimentally determined lattice parameters. The calculated values are smaller than the experimental values by about 2%. As the calculation is based on 0 K, and the experimental measurement is performed at room temperature, those values are in good agreement. Next, a Co atom substitutes a Ni and Si site, respectively, to evaluate the preferable site between them. Co prefers Ni site to Si site. The calculated total energy also indicates that the Co substitution to Ni site stabilizes the NiSi structure. Therefore, the thermal stability of NiSi with Co addition can be achieved by the structure stabilization of NiSi by Co substitution into Ni site of NiSi.

• 반도체디스플레이기술학회지
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• 제7권1호
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• pp.7-10
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• 2008

Effect of Pd addition on crystal structures of two nickel silicides, NiSi and $NiSi_2$, is investigated by using an ab initio calculation. A Pd atom substitutes a Ni and Si site, respectively, to evaluate the preferable site between them. Pd prefers Ni site to Si site in NiSi, while it prefers Si site to Ni site in $NiSi_2$. The calculated total energy also indicates that the Pd substitution to Si site stabilizes the $NiSi_2$ structure. This calculated data matches well with the experimental data obtained from Atom probe.

• Bulletin of the Korean Chemical Society
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• 제26권1호
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• pp.32-33
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• 2005

• Bulletin of the Korean Chemical Society
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• 제26권4호
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• pp.679-681
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• 2005

• Bulletin of the Korean Chemical Society
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• 제32권7호
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• pp.2169-2170
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• 2011

• Bulletin of the Korean Chemical Society
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• 제16권10호
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• pp.915-923
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• 1995

The parameters for an empirical net atomic charge calculation method, Modified Partial Equalization of Orbital Electronegativity (MPEOE), were determined for the atoms in organosilicon compounds and zeolites. For the organosilicon family, the empirical parameters were determined by introducing both experimental and ab initio observables as constraints, these are the experimental and ab initio dipole moments, and the ab initio electrostatic potential of the organosilicon molecules. The Mulliken population was also introduced though it is not a quantum mechanical observable. For the parameter optimization of the atoms in the aluminosilicates, the dipole moments and the electrostatic potentials which calculated from the 6-31G** ab initio wave function were used as constraints. The empirically calculated atomic charges of the organosilicons could reproduce both the experimental and the ab inito dipole moments well. The empirical atomic charges of the aluminosilicates could reproduce the ab initio electrostatic potentials well also.

• 대한화학회지
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• 제42권1호
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• pp.1-8
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• 1998

티아졸 고리를 포함하는 lexitroposin에서, DNA minor groove의 염기쌍과 결합하는 부분인 티아졸의 분자정전기전위를 ab initio계산을 통해 구하였으며 protonate된 티아졸의 두 가지 가능한 형태에 대해 MNDO 및 ab initio방법으로 기하학적 구조를 최적화 하였다. 최적화된 구조에 대해 6-31G및 6-31G* basis set을 사용하여 양성자 친화도를 구하였으며 아울러 티아졸의 양성자 친화도에 미치는 치환기 효과를 알아보기 위해 전자를 주는 기와 전자를 끄는 기를 치환시킨 여러 치환 치아졸에 대해 양성자 친화도를 조사하였다. 그 결과 티아졸의 질소 원자가 DNA minor groove 쪽으로 배향되고 전자를 주는 기가 치환될 때 양성자 친화도가 증가됨을 알 수 있었다.

• 대한화학회지
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• 제43권4호
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• pp.378-383
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• 1999

파라-치환 피리딘의 치환기 효과를 조사하기 위하여 Ab initio 계산을 수행하였다. 여러 치환 피리딘의 최적화 된 구조로부터 정전기전위를 계산한 결과 피리딘의 질소 원자에서 최소값을 나타내었으며, 최소정전기전위 값은 Hammett 치환기 상수, ${\sigma}_p$ 및 ${\Delta}pKa$와 홀륭한 상관성이 있음을 알았다. 그 결과 최소정전기전위가 치환기 효과를 나타내는 척도로 사용될 수 있음을 알 수 있었다.

• 반도체디스플레이기술학회지
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• 제6권3호
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• pp.13-17
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• 2007

Effect of Co substitution on crystal structures of two nickel silicides, NiSi and $NiSi_2$, is investigated by using an ab initio calculation. Relaxed NiSi and $NiSi_2$ structures are calculated and the calculated lattice parameters are in good agreement with experimentally determined lattice parameters within about 2%. A Co atom substitutes a Ni and Si site, respectively, to evaluate the preferable site between them. Co prefers Ni site to Si site in both NiSi and $NiSi_2$. The calculated total energy also indicates that the Co substitution to Ni site stabilizes both the NiSi and $NiSi_2$ structures. Co also prefers Ni site in $NiSi_2$ to that in NiSi, indicating that $NiSi_2$ becomes more stable than NiSi with Co substitution. As Co addition to NiSi improves its thermal stability experimentally, this indicates that the energy barrier between the two phases is high enough to prevent the phase transformation from NiSi to $NiSi_2$ up to high temperature.

• 한국재료학회지
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• 제33권10호
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• pp.422-429
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• 2023

High-strength low-alloy steel is one of the widely used materials in onshore and offshore plant engineering. We investigated the alloying effect of solute atoms in α-Fe based alloy using ab initio calculations. Empirical equations were used to establish the effect of alloying on the Vicker's hardness, screw energy coefficient, and edge dislocation energy coefficient of the steel. Screw and edge energy coefficients were improved by the addition of V and Cr solute atoms. In addition, the addition of trace quantities of V, Cr, and Mn enhanced abrasion resistance. Solute atoms and contents with excellent mechanical properties were selected and their thermal conductivity and thermal expansion behavior were investigated. The addition of Cr atom is expected to form alloys with low thermal conductivity and thermal expansion coefficient. This study provides a better understanding of the state-of-the-art research in low-alloy steel and can be used to guide researchers to explore and develop α-Fe based alloys with improved properties, that can be fabricated in smart and cost-effective manners.