Two forms of Pf1 Inovirus: X-ray diffraction studies on a structural phase transition and a calculated libration normal mode of the asymmetric unit

Inovirus is a helical array of alpha-helical protein asymmetric units surrounding a DNA core. X-ray fibre diffraction studies show that the Pf1 species of Inovirus can undergo a reversible temperature-induced transition between two similar structural forms having slightly different virion helix parameters. Molecular models of the two forms show no evidence for altered interactions between the protein and either the solvent or the viral DNA; but there are significant differences in the shape and orientation of the protein asymmetric unit, related to the changes in the virion parameters. Normal modes involving libration of whole asymmetric units are in a frequency range with appreciable entropy of libration, and the structural transition may be related to changes in libration.

Two forms of PF1 INOVIRUS: X-ray diffraction studies on a structural phase transition and a calculated libration normal mode of the assymetric unit

Inovirus is a helical array of agr-helical protein asymmetric units surrounding a DNA core. X-ray fibre diffraction studies show that the Pf1 species of Inovirus can undergo a reversible temperature-induced transition between two similar structural forms having slightly different virion helix parameters. Molecular models of the two forms show no evidence for altered interactions between the protein and either the solvent or the viral DNA; but there are significant differences in the shape and orientation of the protein asymmetric unit, related to the changes in the virion parameters. Normal modes involving libration of whole asymmetric units are in a frequency range with appreciable entropy of libration, and the structural transition may be related to changes in libration.

Lattice embedding and equilibrium geometry of metal-halogen chains in the two-band extended Hubbard model

Two-band extended Hubbard model studies show that the shift in optical gap of the metal-halogen (MX) chain upon embedding in a crystalline environment depends upon alternation in the site-diagonal electron-lattice interaction parameter (epsilon(M)) and the strength of electron-electron interactions at the metal site (U(M)). The equilibrium geometry studies on isolated chains show that the MX chains tend to distort for alternating epsilon(M) and small U(M) values.

Phase stability and dielectric properties of ceramics in the Pb(Zn1/3Nb2/3)O3-Pb(Ni1/3Nb2/3)O3-PbTio3 relaxor ferroelectric system

The perovskite structure in Pb(Zn1/3Nb2/3)O3 can be stabilized by the addition of Pb(Ni1/3Nb2/3)O3 and PbTiO3.Pb(Ni1/3Nb2/3)O3 assists in lowering the sintering temperature and shifting the Curie temperature of ceramics while PbTiO3 helps to optimize the dielectric properties. The phase stability and dielectric properties of several compositions in the Pb(Zn1/3Nb2/3)O3-Pb(Ni1/3Nb2/3)O3-PbTiO3 ternary relaxor ferroelectric system were investigated for possible capacitor applications. The effect of calcining and sintering temperature on the stability of perovskite phase in PZN rich compositions was studied extensively as a function of composition. The boundary line separating perovskite and mixed phases was determined for compositions near PZN. Several compositions can be sintered below 1050°C. The dielectric properties of compositions near the mixed phase boundary showed strong dependence on the percentage of pyrochlore phase. Compositions with a dielectric constant of 12.500 at room temperature have been identified which meet Z5T and Y5U specifications for dielectric constant and tan δ.

The CaO-SrO-CuO-O-2 system: Phase equilibria and thermodynamic properties at 1123 K

Phase relationships in the CaO-SrO-CuO system in pure oxygen at 1.01 x 10(5) Pa pressure were determined by equilibrating different compositions at 1123 K for similar to 120 h and analyzing the phases present in the quenched samples using X-ray diffraction (XRD), optical and scanning electron microscopy, and energy dispersive analysis of X-rays (EDAX). Four solid solution series were observed in the system, The CawSr1-wO monoxide solid solution with rock-salt structure was found to exhibit an asymmetric miscibility gap, The mixing properties of the monoxide system were deduced using a subregular solution model, For the (CaxSr1-x)(2)CuO3 series, a complete solid solution range with orthorhombic space group Immm was obtained. Calcium substituted for strontium up to 68 at. % in SrCuO2+delta and 51.5 at. % in Sr14Cu24O41-delta. The tie lines between the solid solutions were determined accurately, The activity-composition relations in (CaxSr1-x)(2)CuO3, CaySr1-yCuO2+delta, and (Ca2Sr1-z)(14)Cu24O41-delta solid solutions were determined from experimental tie lines. Activities in the (CaxSr1-x)(2)CuO3 and CaySr1-yCuO2+delta series were close to the predictions of the Temkin model, The behavior of the (CazSr1-(z))(14)Cu24O41-delta solid solution was more complex, with the activity of SrCu(24/14)O-(41-delta/14) exhibiting both positive and negative deviations from ideality. Gibbs energy of formation of the CaCuO2+delta metastable phase at 1123 K was deduced from an analysis of the phase diagram.

Metastable phase relations and europium(II) luminescence of barium hexa-aluminates prepared by gel to crystallite conversion

Wet chemical reaction of hydrated alumina gels, Al2O3.yH(2)O(80and 5phase is evident from the splitting of (00l) reflections, on heat treatment above 1600 degrees C, indicating the subsolidus decomposition to 0.82BaO 6Al(2)O3 and 1.32BaO 6Al(2)O(3). High resolution electron microscopy reveals extensive distribution of the blocking defects and structural intergrowths. The metastable Ba-hexa-aluminates doped with Eu(II), exhibit predominantly the 436nm emission band for all the 'x' values. No deterioration in emission intensity is noticed on long term preservation of the phosphors. Differences prevailing in literature on the phase relations in Ba-hexa-aluminates can be attributed to preparative route dependent metastability.

Nonequilibrium-phase transition and 'specific-heat' singularity in the kinetic Ising model: A Monte Carlo study

The nonequilibrium-phase transition has been studied by Monte Carlo simulation in a ferromagnetically interacting (nearest-neighbour) kinetic Ising model in presence of a sinusoidally oscillating magnetic field. The ('specific-heat') temperature derivative of energies (averaged over a full cycle of the oscillating field) diverge near the dynamic transition point.

Phase evolution and densification of spray pyrolysed ZrO2-Al2O3 powders

Devitrification of spray pyrolysed, amorphous ZrO2-Al2O3 solid solution produces nanocrystalline microstructures (grain sizes 10-20 nm). In this study, spray pyrolysed amorphous ZrO2-40 mol% Al2O3 powder displayed good sinterability during decomposition, after spraying, of the nitrate precursors up to 1023K. Hot pressing of fully pyrolysed, pre-sintered (more than 70% dense) pellets at 923K and 750 MPa produced an amorphous pellet with less than 2% porosity. The results indicate the possibility of producing dense, amorphous pellets that can be heat treated further to produce nanocrystalline microstructures conducive for superplasticity.

Grain size effects on charge-ordering, phase segregation and related properties of rare-earth manganates, Nd(0.5)A(0.5)MnO(3) (A = Ca or Sr)

Grain size has marked effects on charge-ordering and other properties of Nd(0.5)A(0.5)MnO(3) (A=Ca or Sr). Thus, the anti-ferromagnetic (AFM) transition in Nd0.5Ca0.5MnO3 is observed distinctly only in samples sintered at 1273 K or higher. The sample with a small grain size (sintered at 1173 K) shows evidence for greater ferromagnetic (FM) interaction at low temperatures, probably due to phase segregation. The FM transition as well as the charge-ordering transition in Nd0.5Sr0.5MnO3 becomes sharper in samples sintered at 1273 K or higher. The sample sintered at 1173 K does not show the AFM-CO transition around 150 K and is FM down to low temperatures; the apparent T-c-T-co gap decreases with the increase in the grain size. The samples sintered at lower temperatures (<1673 K) show evidence for greater segregation of the AFM and FM domains. (C) 2002 Elsevier Science Ltd. All rights reserved.

Phase transformation and semiconductor-metal transition in thin films of VO2 deposited by low-pressure metalorganic chemical vapor deposition

Thin films of the semiconducting, monoclinic vanadium dioxide, VO2(M) have been prepared on ordinary glass by two methods: directly by low-pressure metalorganic chemical vapor deposition (MOCVD), and by argon-annealing films of the VO2(B) phase deposited by MOCVD. The composition and microstructure of the films have been examined by x-ray diffraction, scanning electron microscopy, and transmission electron microscopy. Films made predominantly of either the B or the M phase, as deposited, can only be obtained over a narrow range of deposition temperatures. At the lower end of this temperature range, the as-deposited films are strongly oriented, although the substrate is glass. This can be understood from the drive to minimize surface energy. Films of the B phase have a platelet morphology, which leads to an unusual microstructure at the lower-deposition temperatures. Those grown at similar to370 degreesC convert to the metallic, rutile (R) phase when annealed at 550 degreesC, whereas those deposited at 420 degreesC transform to the R phase only at 580 degreesC. (When cooled to room temperature, the annealed films convert reversibly from the R phase to the M phase.) Electron microscopy shows that annealing leads to disintegration of the single crystalline VO2(B) platelets into small crystallites of VO2(R), although the platelet morphology is retained. When the annealing temperature is relatively low, these crystallites are nanometer sized. At a higher-annealing temperature, the transformation leads to well-connected and similarly oriented large grains of VO2(R), enveloped in the original platelet. The semiconductor-metal transition near 68 degreesC leads to a large jump in resistivity in all the VO2(M) films, nearly as large as in epitaxial films on single-crystal substrates. When the annealed films contain well-connected large grains, the transition is very sharp. Even when preferred orientation is present, the transition is not as sharp in as-deposited VO2(M), because the crystallites are not densely packed as in annealed VO2(B). However, the high degree of orientation in these films leads to a narrow temperature hysteresis. (C) 2002 American Institute of Physics.

Role of B2O3 on the phase stability and long phosphorescence of SrAl2O4 : Eu, Dy

The role of B2O3 addition on the long phosphorescence of SrAl2O4:Eu2+, Dy3+ has been investigated. B2O3 is just not an inert high temperature solvent (flux) to accelerate grain growth, according to SEM results. B2O3 has a substitutional effect, even at low concentrations. by way of incorporation of BO4 in the corner-shared AlO4 framework of the distorted 'stuffed' tridymite structure of SrAl2O4. which is discernible from the IR and solid-state MAS NMR spectral data. With increasing concentrations, B2O3 reacts with SrAl2O4 to form Sr4Al4O25 together with Sr-borate (SrB2O4) as the glassy phase, as evidenced by XRD and SEM studies. At high B2O3 contents, Sr4Al14O25 converts to SrAl2B2O7 (cubic and hexagonal), SrAl12O19 and Sr-borate (SrB4O7) glass. Sr4Al14O25:Eu2+, Dy3+ has also been independently synthesized to realize the blue emitting (lambda(em)approximate to490 nm) phosphor. The afterglow decay as well as thermoluminescence studies reveal that Sr4Al14O25:Eu, Dy exhibits equally long phosphorescence as that of SrAl2O4:Eu2+, Dy3+. In both cases, long phosphorescence is noticed only when BO4 is present along with Dy3+ and Eu2+. Here Dy3+ because of its higher charge density than Eu2+ prefers to occupy the Sr sites in the neighbourhood of BO4, as the effective charge on borate is more negative than that of AlO4. Thus. Dy3+ forms a substitutional defect complex with borate and acts as an acceptor-type defect center. These defects Eu2+ ions and the subsequent thermal release of hole at room temperature followed by the trap the hole generated by the excitation of recombination with electron resulting in the long persistent phosphorescence. (C) 2003 Elsevier Science B.V. All rights reserved.

Effects of phase inhomogeneity and boundary conditions on the dynamic response of SMA wire actuators

This paper reports the simulation results from the dynamic analysis of a Shape Memory Alloy (SMA) actuator. The emphasis is on understanding the dynamic behavior under various loading rates and boundary conditions, resulting in complex scenarios such as thermal and stress gradients. Also, due to the polycrystalline nature of SMA wires, presence of microstructural inhomogeneity is inevitable. Probing the effect of inhomogeneity on the dynamic behavior can facilitate the prediction of life and characteristics of SMA wire actuator under varieties of boundary and loading conditions. To study the effect of these factors, an initial boundary value problem of SMA wire is formulated. This is subsequently solved using finite element method. The dynamic response of the SMA wire actuator is analyzed under mechanical loading and results are reported. Effect of loading rate, micro-structural inhomogeneity and thermal boundary conditions on the dynamic response of SMA wire actuator is investigated and the simulation results are reported.

Phase Characterization and Study of Molecular Order of a Three-Ring Mesogen by (13)C NMR in Smectic C and Nematic Phases

Molecules exhibiting a thermotropic liquid-crystalline property have acquired significant importance due to their sensitivity to external stimuli such as temperature, mechanical forces, and electric and magnetic fields. As a result, several novel mesogens have been synthesized by the introduction of various functional groups in the vicinity of the aromatic core as well as in the side chains and their properties have been studied. In the present study, we report three-ring mesogens with hydroxyl groups at one terminal. These mesogens were synthesized by a multistep route, and structural characterization was accomplished by spectral techniques. The mesophase properties were studied by hot-stage optical polarizing microscopy, differential scanning calorimetry, and small-angle X-ray scattering. An enantiotropic nematic phase was noticed for lower homologues, while an additional smectic C phase was found for higher homologues. Solid-state high-resolution natural abundance (13)C NMR studies of a typical mesogen in the solid phase and in the mesophases have been carried out. The (13)C NMR spectrum of the mesogen in the smectic C and nematic phases indicated spontaneous alignment of the molecule in the magnetic field. By utilizing the two-dimensional separated local field (SLF) NMR experiment known as SAMPI4, (13)C-(1)H dipolar couplings have been obtained, which were utilized to determine the orientational order parameters of the mesogen.