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

• Korean Journal of Materials Research
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• v.15 no.9
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• pp.566-576
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• 2005

This paper describes an ab Initio study on interface energies, misfit strain energies, and electron structures at coherent interfaces Fe(bcc structure)/MCs(NaCl structure M=Ti, Zr, Hf). The interface energies at relaxed interfaces Fe/TiC, Fe/ZrC and Fe/HfC were 0.263, 0.153 and $0.271 J/m^2$, respectively. It was understood that the dependence of interface energy on the type of carbide was closely related to changes of the binding energies between Fe, M and C atoms before and after formation of the interfaces Fe/MCs with the help of the DLP/NNBB (Discrete Lattice Plane/ Nearest Neighbour Broken Bond) model and data of the electron structures. The misfit strain energies in Fe/TiC, Fe/ZrC and Fe/HfC systems were 0.390, 1.692 and 1.408 eV per 16 atoms(Fe: 8 atoms and MC; 8 atoms). More misfit energy was generated as difference of lattice parameters between the bulk Fe and the bulk MCs increased.

• Proceedings of the Korea Association of Crystal Growth Conference
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• 1999.06a
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• pp.81-114
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• 1999

The strain, surface and inerfacial energies of III-V ternary systems were calculated for three kinds of structure modes: the Frank-van der Merwe (FM) mode, the Stranski-Krastanov (SK) mode an the Volmer-Wever (VW) mode. The free energy for each mode was estimated as functions of the thickness and composition or lattice misfit. Through comparison of the free energy of each mode, it was found that the thickness-composition phase diagrams of III-V ternary systems can be determined only by considering the balance of the free energy and three kinds of structure modes appear in the phase diagrams. The SK mode appears only when the lattice misfit is large and/or the lattice layer is thick. The most stable structure of the SK mode is a cluster with four lattice layers or minimum thickness on a wetting layer of increasing lattice layers. The VW mode appears when the lattice misfit is large and the lattice layer is thin and only in the InPSb/InP and GaPSb/GaP systems which have the largest lattice misfit of III-V ternary systems. The stable region of the SK mode in the GaPSb/GaP and InPSb/InP phase diagrams is largest of all because the composition dependence of the strain energy of these systems is stronger than that of the other systems. The critical number of lattice layers below which tow-dimensional (2D) layers precede the three-dimensional (3D) nucleation in the SK mode at x=1.0 depnds on the lattice misfit.

• Applied Microscopy
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• v.27 no.4
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• pp.483-488
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• 1997

A misfit dislocation generation in InAs epilayers grown on (001) InP substrates (oriented $2^{\circ}$ off (001) toward the [110] direction) using metalorganic chemical-vapor deposition was studied. The InAs film of 17 nm thickness grown at $405^{\circ}C$ showed the three different arrays of dislocations: a straight orthogonal array to the <110> direction, an array to the >100> direction, and an array tilted by a degree of $5\sim45^{\circ}$ from the [110] direction. All of the dislocations had a/2<101> Burgers vectors inclined $45^{\circ}$ to the interface. Upon annealing at $660^{\circ}C$ the InAs films with 60, 140 and 220 nm thicknesses, most of the misfit dislocations became the Lomer type $(\sim100%)$ oriented exactly along the >110> direction. These misfit dislocation spacings were decreased with increasing the InAs thickness up to 220 nm thickness. This phenomena was interpreted by the relationship between the dislocation interaction energy among parallel misfit dislocations and the opposite remnant InAs epilayer strain energy. The distance between misfit dislocations was measured by transmission electron microscopy.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.9 no.4
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• pp.387-395
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• 1999

The strain, surface and interfacial energies of III-V ternary systems were calculated for three kinds of structure modes: the Frank-van der Merwe(FM) mode, the Stanski-Krastanov(SK) mode and the Volmer-Weber(VW) mode. The free energy for each mode was estimated as functions of thickness and composition or lattice misfit. Through comparison of the free energy of each mode, it was found that the thickness-composition phase diagrams of III-V ternary systems can be determined only by considering the balance of the free energy and three kinds of structure modes appear in the phase diagrams. The SK mode appears only when the lattice misfit is large and/or the lattice layer is thick. The most stable structure of the SK mode is a cluster with four lattice layers or minimum thickness on a wetting layer of increasing lattice layers. The VW mode appears when the lattice misfit is large and the lattice layer is thin and only in the INPSb/InP and GaPSb/GaP system which have the largest lattice misfit of III-V ternary systems. The stable region of the SK mode in the GaPSb/GaP and InPSb/InP phase diagrams is largest of all because the composition dependence of the strain energy of these systems is stronger than that of the other systems. The critical number of lattice layers below which two-dimensional(2D) layers precede the three-dimensional(3D) nucleation in the SK mode at x=1.0 depends on the lattice misfit.

• Applied Microscopy
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• v.36 no.spc1
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• pp.41-46
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• 2006

Interfacial atomic structure (chemical structure) of a Pd/ZnO hetero junction was investigated by atomic resolution high voltage transmission electron microscopy (ARHVTEM). A misfit dislocation did not work as a stress accommodation mechanism in the ZnO(0001)/Pd (111) interface. But the periodic stress localization occurred in the ZnO($10\bar{1}0$)/(200) interface. The periodicity of the local strain coincided with that of misfit dislocation. Atomic structure image of the ARHVTEM showed that an atomic arrangement across the interface was in the order of O-Zn-Pd. It was shown that mechanical weakness of the ZnO(0001)/Pd(111) interface against cyclic heating is attributable to the absence of the periodic stress localization of the misfit dislocation.

• Advances in nano research
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• v.5 no.4
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• pp.303-311
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• 2017

The continuum elasticity model is applied to investigate quantitatively the growth features and nucleation mechanism of quantum dots, nanopits, and joint QDs-nanopits structures in GaInAlN quasyternary systems. We have shown that for GaInAlN material system at the critical strain of ${\varepsilon}^*=0.039$ the sign of critical energy and volume is changed. We assume that at ${\varepsilon}={\varepsilon}^*$ the mechanism of the nucleation is changed from the growth of quantum dots to the nucleation of nanopits. Obviously, at small misfit (${\varepsilon}$ < ${\varepsilon}^*$), the bulk nucleation mechanism dominates. However, at ${\varepsilon}$ > ${\varepsilon}^*$, when the energy barrier becomes negative as well as a larger misfit provides a low-barrier path for the formation of dislocations, the nucleation of pits becomes energetically preferable. The free energy of mixing for $Ga_{1-x-y}In_xAl_yN$ quasiternary system was calculated and studied and its 3D sketch was plotted.

• Transactions of the Korean hydrogen and new energy society
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• v.16 no.3
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• pp.238-243
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• 2005

Mg and Mg-based alloys are most important hydrogen storage materials. It is a lightweight and low-cost materials with high hydrogen storage capacity. However, the formation of hydride at high temperature, the deterioration effect, the hydriding and dehydriding kinetics are bad factor for application. In this study, Mg and Ni have been produced by hydrogen induced mechanical alloying(HIMA) process. The raw materials, Mg(purity 99.9%) chip and Ni(purity 99.95%) chip was prepared by using a planetary ball mill apparatus(FRITSCH pulverisette 5). The balls to chips mass ratio(BCR) are 30:1. The hydrogen pressure induced 2.0MPa and milling times were 12, 24, 48, 72, 96 hours with a rotating speed of 200rpm. X-ray diffraction(XRD) analysis was made to characterize the crystallite size and misfit strain. The crystallite size measured by laser particle size analysis(PSA). Microstructure changes were investigated by scanning electron microscopy(SEM) and the transmission electron microscopy(TEM). The hydrogen storage properties were evaluated by using an Sivert's type automatic pressure-composition-therm(PCT) apparatus.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2003.05d
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• pp.45-48
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• 2003

BiSrCaCuO thin films were fabricated by atomic layer-by-layer deposition using an ion beam sputtering method. 10 wt% and 90 wt% ozone mixed with oxygen were used with ultraviolet light irradiation to assist oxidation. At early stages of the atomic layer by layer deposition, two dimensional epitaxial growth which covers the substrate surface would be suppressed by the stress and strain caused by the lattice misfit, then three dimensional growth takes place. Since Cu element is the most difficult to oxidize, only Sr and Bi react with each other predominantly, and forms a buffer layer on the substrate in an amorphous-like structure, which is changed to $SrBi_2O_4$ by in-situ anneal.

• Korean Journal of Materials Research
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• v.5 no.8
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• pp.936-944
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• 1995

The effects of Spinodal decomposition induced phase separated microstructure of InGaAsP/InP heterostructure on photoluminescence(PL) intensity and FWHM(full-width at half maximum) were investigated in this study. Lattice mismatches were measured by double crystal x-ray diffractometer, and the microstructures of phase separated InGaAsP were observed by transmission electron microscopy. It was found that the misfit stress calculated from lattice mismatch was related to the periodicity of Spinodal modulation. Strong dependence of PL intensity and FWHM on the modulation periodicity was also found. For systematic understanding of these observations, the interaction elastic strain energy function induced by misfit stress was proposed. The calculation illustrated that the microstructure of the epilayer such as Spinodal decomposition played an important role in determining the optoelectronic properties such as PL intensity and PL FWHM.