• Journal of the Korean Chemical Society
• /
• v.53 no.3
• /
• pp.266-271
• /
• 2009

In the recently synthesized rare earth transition metal carbide $La_7O_{s4}C_9$ one finds one-dimensional organometallic $[O_{s4}C_9]^{21-}$ polymers embedded in a $La^{3+}$ ionic matrix. The electronic structure of the polymeric $[O_{s4}C_9]^{21-}$ chain was investigated by density of states (DOS) and crystal orbital overlap population (COOP), using the extended Huckel algorithm. A fragment molecular orbital analysis is used to study the bonding characteristics of the $C_2$ units in $La_7O_{s4}C_9$ containing $C_2$ units and single C atoms as well. The title compound contains partially filled Os and carbon bands leading to metallic conductivity. As the observed distances already indicated, the calculations show extensive Os-C interactions. The C-C bond distance in the diatomic $C_2$ units ($d_{C-C}$=131 pm) in the solid is significantly increased relative to $${C_2}^{2-}$$ or acetylene, because antibonding $1{\pi}_g$ orbitals are partially filled by the Os-$C_2(1\;{\pi}_g)$ bonding contribution found at and below the Fermi level.

• Nuclear Engineering and Technology
• /
• v.35 no.4
• /
• pp.356-368
• /
• 2003

Material properties such as coolant specific heat, film heat transfer coefficient, cladding thermal conductivity, surface diffusion coefficient of the multi-bubble are improved in MACSIS-Mod1. The axial power and flux profile module was also incorporated with irradiation history. The performance and feasibility of the updated driver fuel pin have been analyzed for nominal parameters based on the conceptual design for the KALIMER breakeven core by MACSIS-MOD1 code. The fuel slug centerline temperature takes the maximum at 700mm from the bottom of the slug in spite of the nearly symmetric axial power distribution. The cladding mid-wall and coolant temperatures take the maximum at the top of the pin. Temperature of the fuel slug surface over the entire irradiation life is much lower than the fuel-clad eutectic reaction temperature. The fission gas release of the driver fuel pin at the end of life is predicted to be $68.61\%$ and plenum pressure is too low to cause cladding yielding. The probability that the fuel pin would fail is estimated to be much less than that allowed in the design criteria. The maximum radial deformation of the fuel pin is $1.93\%$, satisfying the preliminary design criterion ($3\%$) for fuel pin deformation. Therefore the conceptual design parameters of the driver fuel pin for the KALIMER breakeven core are expected to satisfy the preliminary criteria on temperature, fluence limit, deformation limit etc.

• Tribology and Lubricants
• /
• v.17 no.4
• /
• pp.267-275
• /
• 2001

Friction and wear properties of brake friction materials containing different metal fibers (Al, Cu or Steel fibers) were investigated. Based on a simple experimental formulation, friction materials with the same amount of metal fibers were tested using a pad-on-disk type friction tester. Two different materials (gray cast iron and aluminum metal matrix composite (MMC)) were used for disks rubbing against the friction materials. Results front ambient temperature tests revealed that the friction material containing Cu fibers sliding against gray cast iron disk showed a distinct negative $\mu$-v (friction coefficient vs. sliding velocity) relation implying possible stick-slip generation at low speeds. The negative $\mu$- v relation was not observed when the Cu-containing friction materials were rubbed against the Al-MMC counter surface. Elevated temperature tests showed that the friction level and the intensity of friction force oscillation were strongly affected by the thermal conductivity and melting temperature of metallic ingredients of the friction couple. Friction materials slid against cast iron disks exhibited higher friction coefficients than Al-MMC (metal matrix composite) disks during high temperature tests. On the other hand, high temperature test results suggested that copper fibers in the friction material improved fade resistance and that steel fibers were not compatible with Al-MMC disks showing severe material transfer and erratic friction behavior during sliding at elevated temperatures.

• Proceedings of the Korean Vacuum Society Conference
• /
• 2013.08a
• /
• pp.285-285
• /
• 2013

Recently, hexagonal boron nitride (h-BN), which is III-V compound of boron and nitride by strong covalent sp2 bonds has gained great interests as a 2 dimensional insulating material since it has honeycomb structure with like graphene with very small lattice mismatch (1.7%). Unlike graphene that is semi-metallic, h-BN has large band gap up to 6 eV while providing outstanding properties such as high thermal conductivity, mechanical strength, and good chemical stability. Because of these excellent properties, hBN can potentially be used for variety of applications such as dielectric layer, deep UV optoelectronic device, and protective transparent substrate. Low pressure and atmospheric pressure chemical vapor deposition (LPCVD and APCVD) methods have been investigated to synthesize h-BN by using ammonia borane as a precursor. Ammonia borane decomposes to polyiminoborane (BHNH), hydrogen, and borazine. The produced borazine gas is a key material that is a used for the synthesis of h-BN, therefore controlling the condition of decomposed products from ammonia borane is very important. In this paper, we optimize the decomposition of ammonia borane by investigating temperature, amount of precursor, and other parameters to fabricate high quality monolayer h-BN. Synthesized h-BN is characterized by Raman spectroscopy and its absorbance is measured with UV spectrophotometer. Topological variations of the samples are analyzed by atomic force microscopy. Scanning electron microscopy and Scanning transmission Electron microscopy are used for imaging and analysis of structures and surface morphologies.

• Nuclear Engineering and Technology
• /
• v.53 no.2
• /
• pp.592-602
• /
• 2021

Thorium compounds have attracted immense scientific and technological attention with regard to both fundamental and practical implications, owing to unique chemical and physical properties like high melting point, high density and thermal conductivity. Hereby, we investigate the mechanical and thermodynamic stability and report on the structural, electronic and magnetic properties of new silicon-doped cubic ternary thorium phosphides ThSi_xP_1-x (x = 0, 0.25, 0.5, 0.75 and 1). The first-principles density functional theory procedure was adopted within full-potential linearized augmented plane wave (FP-LAPW) method. The exchange and correlation potential terms were treated within Generalized-Gradient-Approximation functional modified by Perdew-Burke-Ernzerrhof parameterizations. The proposed compounds showed mechanical and thermodynamic stable structure and hence can be synthesized experimentally. The calculated lattice parameters, bulk modulus, total energy, density of states, electronic band structure and spin magnetic moments of the compounds revealed considerable correlation to the Si substitution for P and the relative Si/P doping concentration. The electronic and magnetic properties of the doped compounds rendered them non-magnetic but metallic in nature. The main orbital contribution to the Fermi level arises from the hybridization of Th(6d+5f) and (Si+P)3p states. Reported results may have potential implications with regard to both fundamental point of view and technological prospects such as fuel materials for clean nuclear energy.

• Nuclear Engineering and Technology
• /
• v.51 no.5
• /
• pp.1373-1380
• /
• 2019

Besides promising implications as fertile nuclear materials, thorium carbonitrides are of great interest owing to their peculiar physical and chemical properties, such as high density, high melting point, good thermal conductivity. This paper reports first-principles simulation results on the structural, electronic and magnetic properties of cubic thorium carbonitrides $ThC_xN_{(1-x)}$ (X = 0.03125, 0.0625, 0.09375, 0.125, 0.15625) employing formalism of density-functional-theory. For the simulation of physical properties, we incorporated full-potential linearized augmented plane-wave (FPLAPW) method while the exchange-correlation potential terms in Kohn-Sham Equation (KSE) are treated within Generalized-Gradient-Approximation (GGA) in conjunction with Perdew-Bruke-Ernzerhof (PBE) correction. The structural parameters were calculated by fitting total energy into the Murnaghan's equation of state. The lattice constants, bulk moduli, total energy, electronic band structure and spin magnetic moments of the compounds show dependence on the C/N concentration ratio. The electronic and magnetic properties have revealed non-magnetic but metallic character of the compounds. The main contribution to density of states at the Fermi level stems from the comparable spectral intensity of Th (6d+5f) and (C+N) 2p states. In comparison with spin magnetic moments of ThSb and ThBi calculated earlier with LDA+U approach, we observed an enhancement in the spin magnetic moments after carbon-doping into ThN monopnictide.

• Resources Recycling
• /
• v.28 no.3
• /
• pp.3-14
• /
• 2019

Copper is one of the first metals utilized by humankind about 11,500 years ago. But copper is not plentiful metallic element in the earth's crust. Copper has a high thermal and electric conductivity and is relatively corrosion resistant. In principle copper is virtually 100 % recyclable as an element without loss of quality. The recycling of copper scrap reduces the energy consumption and environmental burden, comparing to the primary metal production. Currently, approximately 30% of the global copper supply provides by recycling. Copper scrap is smelted in primary and secondary smelter. Type of furnace and process steps depend on the quality and grade of scrap. Depending on copper content of the secondary raw material, refining is required, which is usually done through electrorefining. This work provides an overview of the primary copper production and recycling process.

• Advances in nano research
• /
• v.15 no.3
• /
• pp.263-275
• /
• 2023

The electron transport properties of Y-type zigzag branched carbon nanotubes (CNTs) are of great significance for micro and nano carbon-based electronic devices and their interconnection. Based on the semi-empirical method combining tight-binding density functional theory and non-equilibrium Green's function, the electron transport properties between the branches of Y-type zigzag branched CNT are studied. The results show that the drain-source current of semiconducting Y-type zigzag branched CNT (8, 0)-(4, 0)-(4, 0) is cut-off and not affected by the gate voltage in a bias voltage range [-0.5 V, 0.5 V]. The current presents a nonlinear change in a bias voltage range [-1.5 V, -0.5 V] and [0.5 V, 1.5 V]. The tangent slope of the current-voltage curve can be changed by the gate voltage to realize the regulation of the current. The regulation effect under negative bias voltage is more significant. For the larger diameter semiconducting Y-type zigzag branched CNT (10, 0)-(5, 0)-(5, 0), only the value of drain-source current increases due to the larger diameter. For metallic Y-type zigzag branched CNT (12, 0)-(6, 0)-(6, 0), the drain-source current presents a linear change in a bias voltage range [-1.5 V, 1.5 V] and is symmetrical about (0, 0). The slope of current-voltage line can be changed by the gate voltage to realize the regulation of the current. For three kinds of Y-type zigzag branched CNT with different diameters and different conductivity, the current-voltage curve trend changes from decline to rise when the branch of drain-source is exchanged. The current regulation effect of semiconducting Y-type zigzag branched CNT under negative bias voltage is also more significant.

• Proceedings of the Korean Vacuum Society Conference
• /
• 2016.02a
• /
• pp.171.2-171.2
• /
• 2016

The 2-dimensiona electron gas (2DEG) layers have opened tremendous interests in the heterooxide interfaces formed between two insulating materials, especially between LaAlO3 and $SrTiO_3$. The 2DEG layers exhibit extremely high mobility and carrier concentrations along with metallic transport phenomena unlike the constituent oxide materials, i.e., $LaAlO_3$ and $SrTiO_3$. The current work inserted artificially the interfacial layer, $Sr_xCa_{1-x}TiO_3$ between $LaAlO_3$ and $SrTiO_3$, with the aim to controlling the 2-dimensional transports. The insertion of the additional materials affect significantly their corresponding electrical transports. Such features have been probed using DC and AC-based characterizations. In particular, impedance spectroscopy was employed as an AC-based characterization tool. Frequency-dependent impedance spectroscopy have been widely applied to a number of electroceramic materials, such as varistors, MLCCs, solid electrolytes, etc. Impedance spectroscopy provides powerful information on the materials system: i) the simultaneous measurement of conductivity and dielectric constants, ii) systematic identification of electrical origins among bulk-, grain boundary-, and electrode-based responses, and iii) the numerical estimation on the uniformity of the electrical origins. Impedance spectroscopy was applied to the $LaAlO_3/Sr_xCa_{1-x}TiO_3/SrTiO_3$ system, in order to understand the 2-dimensional transports in terms of the interfacial design concepts. The 2-dimensional conduction behavior system is analyzed with special emphasis on the underlying mechanisms. Such approach is discussed towards rational optimization of the 2-dimensional nanoelectronic devices.

• Clean Technology
• /
• v.21 no.2
• /
• pp.85-89
• /
• 2015

Utilized in a variety of electronic components, electronic components industry with metallic ink technology was established itself as a major technology research and development was gradually increasing, silver ink that is excellent in conductivity and stability, have long been used in the industry of electronic components in recent years and silver ink has been the size of nanoscale particles dispersed by developing display, an electronic tag, a flexible circuit board or the like used in the semiconductor and electronics as has been highlighted in, however industry modernization of equipment by increasing the production and consumption of products generated during the production process and environmental pollutants by use of waste products is expected to bring a serious environmental problem. In this study, prepared by a wet reduction method, the manufacturing process of the silver nano-ink to the entire process of the environmental impact assessment (LCA) was evaluated using the techniques. Life cycle assessment software GaBi 6 was used as received from the relevant agencies of the silver nano-ink data with reference to the manufacturing process, building inventory was international organization for standardization (ISO) 14040, 14044 compliant LCA conducted over four stages.