• Korean Journal of Materials Research
• /
• v.12 no.1
• /
• pp.44-47
• /
• 2002

DV(Discrete Variation)-X${\alpha}$ cluster calculation was employed to calculate the electronic states of ${\gamma}'- Fe_4N$ which was one of iron nitride phases synthesized from plasma ion nitriding to improve surface hardness and wear resistance. The result of calculated electron density of states for Fe was similar to the result of band calculation. The cluster used for calculation of electronic states of ${\gamma}'-Fe_4N$ was based on $Fe_{14}N$ cluster which comprises 15 atoms. Finally the electronic states of ${\gamma}'- Fe_4N$ such as net-charge, band order, energy level, electron wave-function, and contour map for electron density were derived by the calculation.

• Proceedings of the KSR Conference
• /
• 2010.06a
• /
• pp.621-626
• /
• 2010

According to development of method and device of Finite Element Analysis, the strength of welded joint is demonstrated by Finite Element Analysis not classical calculations. On the FEA, all of the joints for carbody are assumed to be ideal connections and the yield stress of welded joint is assumed to be the same to base metal. On these assumption, FEA is appropriate to evaluate the overall stability and strength of whole carbody. The classical calculation is appropriate to evaluate strength of specific welded joint and to determine the weld method and properties. Some project request strength calculation of the specific welded joints in addition to FEA, because of the demonstration of stability. The objective of this paper is the check of the consistency of the FEA result for the welded joints by the stress comparison between Detailed FE Model and classical calculation and the evaluation of the reliability of FEA result.

• Korean Journal of Materials Research
• /
• v.25 no.12
• /
• pp.713-718
• /
• 2015

A new method is proposed for the calculation of the unrelaxed surface energy of spinel ferrite. The surface energy calculation consists of (1) setting the central and computational domains in the semi-infinite real lattice, having a specific surface, and having an infinite real lattice; (2) calculation of the lattice energies produced by the associated portion of each ion in the relative domain; and (3) dividing the difference between the semi-infinite lattice energy and the infinite lattice energy on the exposed surface area in the central domain. The surface energy was found to converge with a slight expansion of the domain in the real lattice. This method is superior to any other so far reported due to its simple concept and reduced computing burden. The unrelaxed surface energies of the (100), (110), and (111) of $ZnFe_2O_4$ and $Fe_3O_4$ were evaluated by using in the semi-infinite real lattices containing only one surface. For the normal spinel $ZnFe_2O_4$, the(100), which consisted of tetrahedral coordinated $Zn^{2+}$ was electrostatically the most stable surface. But, for the inverses pinel $Fe_3O_4$, the(111), which consisted of tetrahedral coordinated $Fe^{3+}$ and octahedral coordinated $Fe^{2+}$ was electrostatically the most stable surface.

• Korean Journal of Materials Research
• /
• v.16 no.8
• /
• pp.473-478
• /
• 2006

The coherent interface energies and misfit strain energies of Fe/XN (X=Ti, Zr, Hf) systems were calculated by first principles method. The interface energies in Fe/TiN, Fe/ZrN and Fe/HfN systems were 0.343, 0.114, and 0.030 $J/m^2$, respectively. Influence of bond energy was estimated using the discrete lattice plane/nearest neighbor broken bond(DLP/NNBB) model. It was found that the dependence of interface energy on the type of nitride was closely related to changes of the bond energies between Fe, X and N atoms before and after formation of the Fe/XN interfaces. The misfit strain energies in Fe/TiN, Fe/ZrN, and Fe/HfN systems were 0.239, 1.229, and 0.955 eV per 16 atoms(Fe; 8 atoms and XN; 8 atoms). More misfit strain energy was generated as the difference of lattice parameters between the bulk Fe and the bulk XNs increased.

• Journal of Magnetics
• /
• v.6 no.3
• /
• pp.80-82
• /
• 2001

We have investigated magnetism of $Fe_2 /Ir_4$(001) superlattice in terms of a first-principles calculation by using an all-electron full-potential linearized augmented plane-wave (FLAPW) method within the generalized gradient approximation (GGA). We considered two magnetic states, the ferromagnetic (FM) and antiferromagnetic (AFM) coupled states between the Fe layers. It was found that the FM state was energetically more stable than the AFM one by 0.166 eV. Calculated magnetic moments of the Fe layers were, in absolute values, 2.45$\mu_B$ and 2.30 $\mu_B$for the FM and AFM states, respectively. We also found that the Ir layers had very small magnetic moments less than 0.1 $\mu_B$ for both magnetic states. In all the magnetic states, the subinterface Ir layers were coupled antiferromagnetically to the interface Ir layers, while the interface Ir layers were always coupled frerromagnetically to the interface Fe layers. These results contradicted to recent experimental reports of magnetically "dead"Fe layers in Fe/Ir superlattices for which the Fe layer thickness was less than two atomic layers. We attributed that the experimentally observed "dead"Fe layers were due to possible interdiffusion between Ir and Fe layers.en Ir and Fe layers.

• Journal of the Korean Magnetics Society
• /
• v.21 no.1
• /
• pp.1-4
• /
• 2011

We have studied magnetic structure and magnetic anisotropy energy of cubic transition metal mono-oxide cluster FeO and MnO using OpenMX method based on density functional method. The calculation results show that the antiferromagnetic spin arrangement has the lowest energy for FeO and MnO due to the superexchange interactions. The magnetic anisotropy is only found for antiferromagnetically ordered FeO cluster, since occupied electron of 3d down-spin level induces the spin-orbit couplings with <111> directed angular momentum.

• Proceedings of the Korean Society for Technology of Plasticity Conference
• /
• 2008.10a
• /
• pp.226-229
• /
• 2008

Hot press forming is an advanced forming technology fur manufacturing of complex and crash-resistant automotive parts using ultra high strength steels. The 3-dimensional FE analysis of hot press forming process, in which process the deformation, heat transfer and phase transformation behavior are fully coupled, is carried out. The vast amount of material properties for the FE analysis is obtained from material properties calculation software which is based on thermodynamic calculations. The overall methodology for the FE analysis of HPF process and the analysis results are discussed here.

• Journal of the Korean Dietetic Association
• /
• v.5 no.1
• /
• pp.100-115
• /
• 1999

With the growing number of nutrient calculation software packages on the market, there are need to compare each programs. Since each program use different nutrient databases, the result of calculation may be different in value. In this study, we use three(A, B, C) most popular program package to compare the result of nutrient calculation. For the analysis, 24hour recall data from 97 preschool children, 66 university students and 95 aged persons were used. For the calculation if subjects gave the complete recipe, recipes from the subjects were used. Otherwise, recipe from the program database were used. Common 15 nutrients of which all program can give results, are analyzed and compared for mean nutrient intake and nutrient intake for food groups. Ten nutrients among 15 nutrients which have RDA were analyzed for % of RDA and the distribution of RDA. Mean nutrient intake of Fe, vitamin A, Na were statistically different among results of the calculation using three programs(p<0.001). The distribution of Fe, vitamin A and vitamin $B_2$, niacin were statistically different among three results of the calculation using three program(p<0.001, p<0.05). Nutrient intakes of food groups were statistically different in cereal and products, bean and products, vegetables, fruits, fishes and shellfishes, milk and products, beverages, and seasonings(p<0.0001). It is hard to say that the difference among three program are coming from the difference from nutrient database or recipe database in this study. With these result, we conclude that it is necessary to evaluate nutrient database and recipe database as the foremost consideration in selecting nutrient calculation software. Those differences should be considered when interpreting results, comparing results with other studies, and when developing treatment plans in the clinical settings.

• Electrical & Electronic Materials
• /
• v.3 no.2
• /
• pp.131-137
• /
• 1990

스퍼터링시 타겟에서 튀어나오는 원자의 방출각도분포를 새로운 함수로 표현하고 이를 이용하여 박막의 두께와 조성분초를 예측하는 방법을 구하였다. 2원계 RbFe박막의 복합타겟 마그네트론 스퍼터에 의해 제작된 박막의 조성 및 두께해석에 본 모델을 적용한 결과, 스퍼터시 Tb는 overcosine, Fe는 undercosine 방출분포를 갖는다는 것이 밝혀졌으며 이를 이용하여 실용디스크의 대면적균일화 방안의 도출기반을 마련하게 되었다.

• Journal of the Korean Magnetics Society
• /
• v.5 no.5
• /
• pp.679-682
• /
• 1995

The observed high-field magnetization curves of $Sm_{2}Fe_{17}N_{3.0}$ at 4.2 K and 296 K are well reproduced by the calculation using the Sm-Fe exchange field $2\mu\textrm{B}H_{ex}\;=\;320\;K$ and two crystalline electric field parameters ${A_{0}}^{2}=\;-910\;K$ and ${A_{1}}^{0}=\;200\;K$. The calculation shows that during the magnetization process along the hard axis at 4.2 K, the Sm moment rotates toward the direction antiparallel to H when H < 110 kOe and then returns to the field direction with further increase of the field. At 296 K, the Sm moment rotates toward the direction antiparallel to H monotonously with increasing field and finally becomes antiparallel to H when $H{\geq}H_{A}=210\;kOe$. The particular magnetization process of the Sm moment can be explained by the field-induced noncollinear coupling between the spin and orbital moments of the Sm ion.