• Proceedings of the Korean Institute of Surface Engineering Conference
• /
• 2018.06a
• /
• pp.52-52
• /
• 2018

Only approximately 30% of fossil fuel energy is used; therefore, it is desirable to utilize the huge amounts of waste energy. Thermoelectric (TE) materials that convert heat into electrical power are a promising energy technology. The TE materials can be formed either as thin films or as bulk semiconductors. Generally, thin-film TE materials have low energy conversion rates due to their thinness compared to that in bulk. However, an advantage of a thin-film TE material is that the efficiency can be smartly engineered by controlling the nanostructure and composition. Especially nanostructured TE thin films are useful for mitigating heating problems in highly integrated microelectronic devices by accurately controlling the temperature. Hence, there is a rising interest in thin-film TE devices. These devices have been extensively investigated. It is demonstrated that transparent amorphous oxide semiconductors (TAOS) can be excellent thermoelectric (TE) materials, since their thermal conductivity (${\kappa}$) through a randomly disordered structure is quite low, while their electrical conductivity and carrier mobility (${\mu}$) are high, compared to crystalline semiconductors through the first-principles calculations and the various measurements for the amorphous In-Zn-O (a-IZO) thin film. The calculated phonon dispersion in a-IZO shows non-linear phonon instability, which can prevent the transport of phonon. The a-IZO was measured to have poor ${\kappa}$ and high electrical conductivity compared to crystalline $In_2O_3:Sn$ (c-ITO). These properties show that the TAOS can be an excellent thin-film transparent TE material. It is suggested that the TAOS can be employed to mitigate the heating problem in the transparent display devices.

• Journal of the Korean Magnetics Society
• /
• v.22 no.5
• /
• pp.157-161
• /
• 2012

Magnetism at the interfaces of rocksalt structured half-metals, NaN and CaN were investigated by use of the first-principles band calculations. The electronic structures for the simple interface and mixed interface systems were calculated by the FLAPW (full-potential linearized augmented plane wave) method. From the calculated number of electrons in muffin-tin spheres of each atom, we found, for the simple interface system, that the magnetic moment of the N atom in the CaN (NaN) side is increased (decreased) compared to those of inner N atoms. For the mixed interface system, the magnetic moments of the interface N atoms are similar to the averaged value for the inner N atoms in CaN and NaN side. Among four interface N atoms, the N atom connected to Na atoms in the upper and down layers has the largest magnetic moment and that connected to Ca atoms has the smallest. The number of p electrons in each N atom and the calculated density of states explain well the above situation.

• Korean Journal of Materials Research
• /
• v.17 no.5
• /
• pp.250-255
• /
• 2007

The alloying effects on the electronic structures of Zinc are investigated using the relativistic $DV-X{\alpha}molecular$ orbital method in order to obtain useful information for alloy design. A new parameter which is the d obital energy level(Md) and the bonder order(Bo) of alloying elements in Zinc was introduced and used for prediction of the mechanical properties. The Md correlated with the atomic radius and the electronegativity of elements. The Bo is a measure of the strength of the covalent bond between M and X atoms. First-principles calculations of electronic structures were performed with a series of models composed of a MZn18 cluster and the electronic states were calculated by the discrete variational- $X{\alpha}method$ by using the program code SCAT. The central Zinc atom(M) in the cluster was replaced by various alloying elements. In this study energy level structures of pure Zinc and alloyed Zinc were calculated. From calculated results of energy level structures in MZn18 cluster, We found Md and Bo values for various elements of Zn. In this work, Md and Bo values correlated to the tensile strength for the Zn. These results will give some guide to design of zinc based alloys for high temperature applications and it is possible the excellent alloys design.

• Journal of the Institute of Electronics Engineers of Korea SD
• /
• v.41 no.6
• /
• pp.25-31
• /
• 2004

In this paper, we introduce kinetic Monte Carlo (kMC) methods for simulating diffusion process in nano-scale device fabrication. At first, we review kMC theory and backgrounds and give a simple point defect diffusion process modeling in thermal annealing after ion (electron) implantation into Si crystalline substrate to help understand kinetic Monte Carlo methods. kMC is a kind of Monte Carlo but can simulate time evolution of diffusion process through Poisson probabilistic process. In kMC diffusion process, instead of. solving differential reaction-diffusion equations via conventional finite difference or element methods, it is based on a series of chemical reaction (between atoms and/or defects) or diffusion events according to event rates of all possible events. Every event has its own event rate and time evolution of semiconductor diffusion process is directly simulated. Those event rates can be derived either directly from molecular dynamics (MD) or first-principles (ab-initio) calculations, or from experimental data.

• Resources Recycling
• /
• v.31 no.1
• /
• pp.46-55
• /
• 2022

The recycling of coated cemented carbide scraps is becoming increasingly significant for the recovery of rare metals. However, coatings consisting of Group IV and V transition metal nitrides are one of the challenging factors in obtaining high-purity materials. We investigated the structural, elastic, and mechanical properties of Group IV and V transition-metal nitrides (TiN, VN, ZrN, NbN, HfN, and TaN) using first-principle calculations. Convergence tests were performed to obtain reliable calculated results. The equilibrium structures of the nitrides were in good agreement with those of a previous study, indicating the reliability of the data. Group IV transition metal nitrides show a higher covalent bonding nature. Thus, they exhibit a higher degree of brittleness than that of Group V transition metal nitrides. In contrast, Group V transition metal nitrides show weaker resistance to shear loading and more ductile behavior than Group IV transition metal nitrides because of the metallic bonds characterized by valence electron concentration. The results of the crystal orbital Hamilton population analysis showed good agreement with the shear resistance tendencies of all transition metal nitrides.

• Journal of the Korean Magnetics Society
• /
• v.21 no.2
• /
• pp.43-47
• /
• 2011

It is known that the Fe-Al transition metal compounds have a lot of disagreement about structural stability and magnetism. In this study, the correlation between magnetism and atomic structure of ordered $B_2$, $L1_2$, and $D0_3$ structured Fe-Al compounds has been investigated using the all-electron full-potential linearized augmented plane wave (FLAPW) method based on the generalized gradient approximation (GGA). We found that considered all the structures were calculated to be stabilized in a ferromagnetic state. The calculated spin magnetic moments of the Fe atoms for B2 and $L1_2$ structures were 0.771 and 2.373 ${\mu}_B$, respectively, and that of Fe(I) and Fe(II) in $D0_3$ structure calculated to be 2.409 ${\mu}_B$, 1.911 ${\mu}_B$, respectively. In order to investigate structural stability between $L1_2$ and $D0_3$ structures, we performed the formation enthalpy calculations. As a result, the $D0_3$ structure is found to be more favorable than $L1_2 one by energy difference 16 meV/atom, which is well consistent with the experimental observation. We understood about structural stability and magnetism for Fe-Al compounds in terms of analysis of their atomic and electronic structures.

• Journal of The Korean Association of Information Education
• /
• v.25 no.5
• /
• pp.791-801
• /
• 2021

In this paper, an educational case that can be applied as artificial intelligence literacy education for preservice teachers and incumbent teachers was studied. To this end, a case of educating the operating principle of an artificial neural network that recognizes images is proposed. This training case focuses on the basic principles of artificial neural network operation and implementation, and applies the method of finding parameter optimization solutions required for artificial neural network implementation in a spreadsheet. In this paper, we focused on the artificial neural network of supervised learning method. First, as an artificial neural network principle education case, an artificial neural network education case for recognizing two types of images was proposed. Second, as an artificial neural network extension education case, an artificial neural network education case for recognizing three types of images was proposed. Finally, the results of analyzing artificial neural network training cases and training satisfaction analysis results are presented. Through the proposed training case, it is possible to learn about the operation principle of artificial neural networks, the method of writing training data, the number of parameter calculations executed according to the amount of training data, and parameter optimization. The results of the education satisfaction survey for preservice teachers and incumbent teachers showed a positive response result of over 70% for each survey item, indicating high class application suitability.

• Korean Journal of Materials Research
• /
• v.31 no.12
• /
• pp.682-689
• /
• 2021

NbC, HfC, TaC, and their solid solution ceramics have been identified as the best materials for ultrahigh-temperature ceramics. However, their structural stability and elastic properties are mostly unclear. Thus, we investigated structure and elastic properties of (Nb_1-xTa_x)C and (Nb_1-xHf_x)C solid solutions via ab initio calculations. Our calculated results show that the stability of (Nb_1-xTa_x)C and (Nb_1-xHf_x)C increases with the increase of Hf and Ta content, and (Nb_1-xHf_x)C is more stable than (Nb_1-xTa_x)C at the same content of Hf and Ta. The lattice constants decrease with increasing of Hf and Ta content. (Nb_1-xTa_x)C and (Nb_1-xHf_x)C carbides are mechanically stable and brittle. Bulk modulus of (Nb_1-xTa_x)C increases with increasing Ta content. In contrast, bulk modulus of (Nb_1-xHf_x)C decreases with increasing Hf content. Hardness of solid solutions shows the highest values at the (Nb_0.25Ta_0.75)C and (Nb_0.75Hf_0.25)C. In particular, (Nb_0.75Hf_0.25)C shows the highest hardness for the current system. The results indicate that the overall mechanical properties of (Nb_1-xHf_x)C solid solutions are superior to those of (Nb_1-xTa_x)C solid solutions. Therefore, controlling the Hf and Ta element and content of the (Nb_1-xTa_x)C and (Nb_1-xHf_x)C Solid solution is crucial for optimizing the material properties.

• Journal of the Korean Magnetics Society
• /
• v.27 no.2
• /
• pp.41-48
• /
• 2017

Recent study shows that ordered alloy of $L1_2$ $XPt_3$ (M = V, Cr, Mn, Co, and Fe) exhibits various magnetic phases such as ferromagnetic-to-antiferromagnetic transition at the $MnPt_3$ surface. Moreover, it has been argued that $CrPt_3$, in particular, possess large magnetocrystalline anisotropy and Kerr rotation with possible violation of Hund's rule. As such, we extend our work to thickness dependence of the magnetic structure of $CrPt_3$ thin film using density functional theory. Magnetic ground state of the bulk $CrPt_3$ turns out to be ferromagnetic (FM), where other magnetic phases such as A-type (A-AF), C-type (C-AF), and G-type antiferromagnetic (G-AF) state have higher total energies than FM by 0.517, 0.591, and 0.183 eV, respectively, and magnetic moments of Cr in bulk are respectively 2.807 (FM), 2.805 (A-AF), 2.794 (C-AF) and $2.869_{{\mu}_B}$ (G-AF). We extend our study to $CrPt_3$(001) thin films with CrPt-and Pt-termination. The thickness and surface-termination dependences of magnetism are investigated for 3-9 monolayers (ML), where different magnetic phases from bulk emerge: C-AF for CrPt-terminated 3 ML and G-AF for Pt-terminated 5 ML have energy difference relative to FM by 8 and 54 meV, respectively. Furthermore, thickness- and surface-termination-dependent magnetocrystalline anisotropies of the $CrPt_3$(001) films are discussed.