• Journal of the Korean Ceramic Society
• /
• v.32 no.5
• /
• pp.635-641
• /
• 1995

The effects of A-site substitution with alkaline-earth ions (Ca, Sr and Ba) on the perovskite-phase formation and dielectric properties for Pb1-xMx(Zn1/3Nb2/3)O3 (0.0 x 0.5)-based relaxors were studied. Considerable improvements in the sinterability and the extent fo perovskite formation were observed with increasing the A-site substitution (x) and sintering temperature. The maximum dielectric permittivity appeared at x=0.1 for Sr and Ba substitutiion, while the relative dielectric permittivity was almost invariant in the case of Ca ion substitution. Curie temperature decreased with increasing relative amount of Sr and Ba ions but was almost invariant in case of Ca ion substitution. With increasing the amount of x, the diffuseness parameter ($\delta$) increased but the maximum dielectric constant decreased, demonstrating an enhanced diffuse phase transition (DPT) in the presence of alkaline-earth cations.

• Korean Journal of Materials Research
• /
• v.17 no.7
• /
• pp.358-360
• /
• 2007

Cobalt subtitution on NiSi is investigated by using an ab-initio calculation. Firstly, a relaxed NiSi structure is calculated and the calculated lattice parameters are compared with experimentally determined lattice parameters. The calculated values are smaller than the experimental values by about 2%. As the calculation is based on 0 K, and the experimental measurement is performed at room temperature, those values are in good agreement. Next, a Co atom substitutes a Ni and Si site, respectively, to evaluate the preferable site between them. Co prefers Ni site to Si site. The calculated total energy also indicates that the Co substitution to Ni site stabilizes the NiSi structure. Therefore, the thermal stability of NiSi with Co addition can be achieved by the structure stabilization of NiSi by Co substitution into Ni site of NiSi.

• Journal of the Semiconductor & Display Technology
• /
• v.6 no.3
• /
• pp.13-17
• /
• 2007

Effect of Co substitution on crystal structures of two nickel silicides, NiSi and $NiSi_2$, is investigated by using an ab initio calculation. Relaxed NiSi and $NiSi_2$ structures are calculated and the calculated lattice parameters are in good agreement with experimentally determined lattice parameters within about 2%. A Co atom substitutes a Ni and Si site, respectively, to evaluate the preferable site between them. Co prefers Ni site to Si site in both NiSi and $NiSi_2$. The calculated total energy also indicates that the Co substitution to Ni site stabilizes both the NiSi and $NiSi_2$ structures. Co also prefers Ni site in $NiSi_2$ to that in NiSi, indicating that $NiSi_2$ becomes more stable than NiSi with Co substitution. As Co addition to NiSi improves its thermal stability experimentally, this indicates that the energy barrier between the two phases is high enough to prevent the phase transformation from NiSi to $NiSi_2$ up to high temperature.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
• /
• 1995.11a
• /
• pp.217-220
• /
• 1995

By substituting Cd$\^$2+/ into both A-site and B-site in PNN-PZ-PT ternary perovskite material, it is possible to determine the effects of the substitution site of Cd$\^$2+/ on sintering behavior. Sintering was performed in the temperature range from 1000$^{\circ}C$ to 1300$^{\circ}C$. The substitution site of Cd$\^$2+/ is identified by XPS spectra. Although Cd$\^$2+/ is substituted into both A-site and B-site in PNN-PZ-PT, Cd$\^$2+/ prefers A-site to B-site. The density is influenced by substitution site of Cd$\^$2+/. If Cd$\^$2+/ replaces Pv$\^$2+/, weight gain is observed during sinterig process. On the contrary, if Cd$\^$2+/ replaces Ni$\^$2+/, weight loss is promoted during sintering. From these weight changes, it is believed that Cd$\^$2+/ changes the bonding strength between B-site cation and oxygen of octahedron in perovskite structure. The changes of lattice parameters as a function of Cd$\^$2+/ content were consistent with those of the bonding strength. The densities of A-site-doped compositions were higher than those of B-site-doped composition.

• Korean Journal of Materials Research
• /
• v.20 no.2
• /
• pp.55-59
• /
• 2010

$Na^+$ ion conductivity can be improved by the substitution of an Mg atom for an Al atom to form a nonstoichiometric $Na^+$ $\beta$-alumina. We performed a first principles study to investigate the most stable substitution site of an Mg atom and the resulting structural change of the nonstoichiometric $Na^+$ $\beta$-alumina. Al atoms were classified as four different layers in the spinel block that are separated by conduction planes in the nonstoichiometric $Na^+$ $\beta$-alumina. The substitution of an Mg atom for an Al atom at a tetragonal site was more favorable than that at an octahedral site. The substitution in the spinel block was more favorable than that close to the conduction plane. This result was well explained by the volume changes of the polyhedrons, by the standard deviation of the Mg-O distance, and by the comparison with bulk MgO structure. Our result indicates that the most preferable site for the Mg atom was the tetrahedral site at the spinel block in the nonstoichiometric $Na^+$ $\beta$-alumina.

• Journal of the Korean Ceramic Society
• /
• v.33 no.10
• /
• pp.1131-1137
• /
• 1996

The dielectric properties and phase stabilities of Pb(Zn0.6Mg0.4)1/3Nb2/3O3 [PZMN]system were investigated into substitution of A-site with Ba, Sr and Ca ions. The A-site substitutions led to the complexity of components of perovskite phase and then DPT coefficient increased. The A-site substitutions of Ba or Sr ion perovskite single phase could be easily formed by columbite process due to increase of perovskite phase stability. The variation of lattice parameters in specimen obeyed Vegard's law and curie temperature and dielectric constant of specimen decreased linearly. But Ca substitution led to perovskite phae instability. The lattice parameter dielectric constant and curie temperature of specimens drasticaly decreased with formation of pyrochlore phase.

• Journal of the Korean Ceramic Society
• /
• v.28 no.9
• /
• pp.689-695
• /
• 1991

Dielectric properties of Ba1-$\chi$Sr$\chi$Ti1-yCayO3-y ceramics, where Sr and Ca were doped to Ba-site and Ti-site within the range of 0 x 0.24 and 0 y 0.05, respectively, were investigated. The substitution of Ca for Ti, which maintained the high resistivity of these formulations after sintering in a reducing atmosphere, was confirmed. Ca addition decreased the tetragonality c/a, increased the unit cell volume, and lowered Curie temperature, which were attributed to the occupancy of Ca2+ ions on Ti-sites. The lowering of Curie temperature by Ca addition was affected by the substitution of Sr for Ba-site; within 2 mol% of Ca, Curie temperature was lowered at a rate of 2$0^{\circ}C$ and 16$^{\circ}C$ per mol% of Ca at x=0 and x=0.08, respectively. Whereas the resistivity of the formulations without Ca was reduced to 107 {{{{ OMEGA }}cm, when sintered at low oxygen partial pressure of 10-9 MPa, the resistivity value higher than 1011 {{{{ OMEGA }}cm was maintained for the formulations containing Ca more than 0.5 mol%. Dielectric loss factor, tan$\delta$, was about 1% for most formulations.

• Journal of Korean Society for Atmospheric Environment
• /
• v.14 no.1
• /
• pp.25-33
• /
• 1998

We have studied the reduction of NO by propane over perovskite-type oxides prepared by malic acid method. The catalysts were modified to enhance the activity by substitution by substitution of metal into A or B site of perovskite oxides. In addition, the reaction conditions, such as temperature, $O_2$ concentration, space velocity have been studed. In the $LaCoO_3$ type catalyst, the partial substitution of Ba, Sr into A site enhanced the catalytic activity in the reduction of NO. In the $La_{0.6}Sr_{0.4}Co_{1-x}Fe_xO_3(x=0 \sim 1.9)$ catalyst, the partial substitution of Fe into B site enhanced the conversion of NO, but excess amount of Fe decreased the conversion of NO. The surface area and catalytic activity of perovskite catalysts prepared by malic acid method showed higher values than those of solid reaction method. In the $La_{0.6}Sr_{0.4}Co_{1-x}Fe_xO_3$ catalyst, the conversion of NO increased with increasing $O_2$ concentration and contact time. The introduction of water into reactant feed decreased the catalytic activity.

• Journal of the Korean Crystal Growth and Crystal Technology
• /
• v.17 no.5
• /
• pp.192-195
• /
• 2007

Structural and electronic properties of bulk GaN with nitrogen vacancy($V_N$), oxygen substitution on nitrogen site($O_N$), and complex of nitrogen vacancy and oxygen substitution on nitrogen site($V_N-O_N$) were investigated using the first principle calculations. It was found that stability of defect formation is dependent on the epilayer growth conditions. The complex of $V_N-O_N$ is energetically the most favorable state in a condition of Ga-rich, however, oxygen substitution in nitrogen site is the most favorable state in N-rich condition. The electronic property of complex with negative charge states at $\Gamma$ point was changed from semiconductor to metal. On the contrary, the properties of nitrogen vacancy except for neutral charge state have shown the semiconductor characteristics at $\Gamma$ point. In the oxygen substitution on nitrogen site, the energy differences between conduction band minimum and Fermi level were smaller than that of defect-free GaN.

• BMB Reports
• /
• v.31 no.4
• /
• pp.399-404
• /
• 1998

In order to gain further insight on the relationship between structure and function of glutathione S-transferase (GST), the six active-site mutants, R13T, K44T, Q51A, Q64A, S65A, and D98A, of human GST P1-1 were expressed in Escherichia coli and purified to electrophoretic homogeneity by affinity chromatography on immobilized GSH. The active-site mutants showed marked differences in substrate specificity. The substitution of Gln51 with threonine resulted in a drastic decrease in the specific activities to <10% of the wild-type value. The substitution of Arg13 with threonine resulted in more decreased specific activity toward cumene hydroperoxide and in the $I_{50}$ values of S-(2,4-dinitrophenyl) glutathione and benanstatin A. These results suggest that the substitution of Arg13 with threonine changes the conformation of the active site to increase the affinity for the product or electrophilic substrate. Lys44 seems to be in the vicinity of the H-site of hGST P1-1 or may contribute to some extents to the electrophile binding.