• Nuclear Engineering and Technology
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• v.52 no.10
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• pp.2285-2289
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• 2020

Protactinium contamination is a mayor issue in the thorium fuel cycle. We investigate, in this work, the consequences of Pa incorporation in vacancy defects and interstitials in Th, ThC and ThN. We calculate charge transfers and lattice distortions due to these incorporations as well as migration paths and energies involved in the diffusion of Pa.

• Journal of the Korean Vacuum Society
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• v.12 no.1
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• pp.70-77
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• 2003

It is well Down that the growth of carbon nanotubes (CNTs) by chemical vapor deposition (CVD) using a transition metal catalyst is greatly enhanced in a nitrogen environment. We show here that the enhanced growth is closely related to the activated nitrogen and it's incorporation into the CNT wall and cap during growth. This behavior is consistent with theoretical calculations of CNx thin films, showing that nitrogen incorporation to the graphitic basal plane reduces the elastic strain energy for curving the graphitic layer. Enhanced CNT growth by nitrogen incorporation is thus due to a decrease in the activation energies required for nucleation and growth of the tubular graphitic layer.

• Korean Journal of Materials Research
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• v.21 no.12
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• pp.639-643
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• 2011

Zinc oxide as an optoelectronic device material was studied to utilize its wide band gap of 3.37 eV and high exciton biding energy of 60 meV. Using anti-site nitrogen to generate p-type zinc oxide has shown a deep acceptor level and low solubility. To increase the nitrogen solubility in zinc oxide, group 13 elements (aluminum, gallium, and indium) was co-added to nitrogen. The effect of aluminum on nitrogen solubility in a $3{\times}3{\times}2$ zinc oxide super cell containing 72 atoms was investigated using density functional theory with hybrid functionals of Heyd, Scuseria, and Ernzerhof (HSE). Aluminum and nitrogen were substituted for zinc and oxygen sites in the super cell, respectively. The band gap of the undoped super cell was calculated to be 3.36 eV from the density of states, and was in good agreement with the experimentally obtained value. Formation energies of a nitrogen molecule and nitric oxide in the zinc oxide super cell in zinc-rich conditions were lower than those in oxygen-rich conditions. When the number of nitrogen molecules near the aluminum increased from one to four in the super cell, their formation energies decreased to approach the valence band maximum to some degree. However, the acceptor level of nitrogen in zinc oxide with the co-incorporation of aluminum was still deep.

• Journal of the Korean Vacuum Society
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• v.7 no.4
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• pp.328-333
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• 1998

Lattice-matched InAIAs epilayers were grown on (001) InP substrate by low pressure metalorganic chemical vapor deposition. The effects of growth conditions on the properties of InAIAs were analyzed, and InGaAs/InAIAs single and multiple quantum wells were successfully grown. It was observed that the optical property of InAIAs epilayers was improved in the temperature range of 620~$700^{\circ}C$ as the growth temperature increased due to the reduction of oxygen incorporation, however, the crystallinity decreased at temperatures higher than $750^{\circ}C$ due to the degraded crystallinity of the bufter layers. The enhanced incorporation of AI into epilayer was observed at high $AsH_3$flow rates and it was explained in terms of the differences in bond strengths of AI-As and In-As. The measured photoluminescence peak energies from InGaAs/InAIAs single quantum wells were consistent with the calculated ones based on transfer matrix method. High-order satellite peaks and fine thickness fringes were observed by high-resolution x-ray diffraction, implying that the high-quality multiple quantum wells with abrupt heterointerfaces were grown.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.23 no.6
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• pp.296-301
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• 2013

Carbon coils could be synthesized using $C_2H_2/H_2$ as source gases and $SF_6$ as an incorporated additive gas under the thermal chemical vapor deposition system. A 304-type stainless steel was used as a substrate with nickel powders as the catalyst. The surface of the substrate was pretreated using a sand paper or a mechanical drill to enhance the production yield of the carbon coils. The characteristics of the deposited carbon nanomaterials on the substrates were investigated according to the surface state on the stainless steel substrate. The protrusion induced by the grooves on the substrate surface could enhance the formation of the carbon nanomaterials having the coils geometries. The cause for the enhancement of the carbon coils formation by the grooves was suggested and discussed with the surface energies for the interaction between as-growing carbon elements. Finally, we could obtain the massive production yield of the carbon coils by the surface pretreatment using SiC sand papers on the several tens grooved stainless steel substrate.

• Bulletin of the Korean Chemical Society
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• v.26 no.9
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• pp.1339-1343
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• 2005

The N-inversion energies and nucleophilic ring-opening reactions of N-substituted aziridine compounds are investigated using B3LYP/6-31+$G^*$ methods, where substituents (R) on the nitrogen atom has been H (1), Me (2), Ph (3), Bn (4), CHMePh (5), $CO_2Me$ (6), COPh (7) and $SO_2Ph$ (8). The N-inversion energy with X group are decreased as the following order: R = CHMePh (17.06 kcal/mol) $\gt$ Me (16.97) $\gt$ Bn (16.70) $\gt$ H (16.64) $\gt$ $SO_2Ph$ (12.18) $\gt$ Ph (8.91) $\gt$ COPh (5.75) $\gt$ $CO_2Me$ (5.48). For reactivity of the ring opening toward cyanide ion, the aziridine 6 (R=$CO_2Me$) is shown to be the most reactive one. During the ring opening of aziridine 6 by CN$^{\ominus}$, the torsional OCNC angle becomes near to $180^{\circ}$, where the geometry allows for the effective incorporation of electrons of the nitrogen atom to the C=O bond. It would be a possible driving force for nucleophilic ring opening reaction as well as decreasing the N-inversion energy barrier. Regarding to the regioselectivity, the orientation of nucleophile in ring opening reaction appears to be different in the case of 9 and 10. The results are discussed in terms of steric/electronic effect of the $C_2$-substituents.

• Bulletin of the Korean Chemical Society
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• v.15 no.9
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• pp.713-718
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• 1994

Manganese-incorporated neodymium oxide systems with a variety of Mn mol% were prepared to investigate the effect of doping on the electrical properties of neodymium oxide. XRD, XPS, SEM, DSC, and TG techniques were used to analyze the specimens. The systems containing 2, 5, 8, and 10 mol% Mn were found to be solid solutions by X-ray diffraction analysis and the lattice parameters were obtained for the single-phase hexagonal structure by the Nelson-Riley method. The lattice parameters, a and c, decreased with increasing Mn mol%. Scanning electron photomicrographs of the specimens showed that the grain size decreased with increasing Mn mol%. The curves of log conductivity plotted as a function of 1/T in the temperature range from 500 to 1000$^{\circ}C$ at $PO_2$'s of $10^{-5}$ to $10^{-1}$ atm for the specimens were divided into high-and low-temperature regions with inflection points near 820-890$^{\circ}C$. The activation energies obtained from the slopes were 0.53-0.87 eV for low-temperature region and 1.40-1.91 eV for high-temperature region. The electrical conductivities increased with increasing Mn mol% and $PO_2$, indicating that all the specimens were p-type semiconductors. At $PO_2$'s below $10^{-3}$ atm, the electrical conductivity was affected by the chemisorption of oxygen molecule in the temperature range of 660 to 850$^{\circ}C$. It is suggested that electron holes generated by oxygen incorporation into the oxide are charge carriers for the electrical conduction in the high-temperature region and the system includes ionic conduction owing to the diffusion of oxygen atoms in the low-temperature region.