Phase sensitive x-ray diffraction imaging of defects in biological macromolecular crystals

Conventional x-ray diffraction topography is currently used to map defects in the bulk of protein crystals, but the lack of sufficient contrast is frequently a limiting factor. We experimentally demonstrate that this barrier can be circumvented using a method that combines phase sensitive and diffraction imaging principles. Details of defects revealed in tetragonal lysozyme and cubic ferritin crystals are presented and discussed. The approach enabling the detection of the phase changes of diffracted x rays should prove to be useful in the study of defect structures in a broad range of biological macromolecular crystals.     

An apodized cubic phase mask used in a wavefront coding system to extend the depth of field

The point spread function (PSF) caused by a wavefront coding system with a cubic phase mask has big side-lobes which leads to bad image restoration. This paper proposes a novel apodized cubic phase mask to suppress the side-lobes of the PSF. Simulated annealing algorithm is used to optimize the cubic and the truncation parameter of the phase mask. The system with the novel phase mask has better performance in the modulation transfer function (MTF) especially in low-and-medium spatial frequency region. The simulation results show that the restored images with the novel phase mask are superior to the one with the classic cubic phase mask in contrast and ringing effect. The experimental results show that the side-lobes of the PSF are suppressed by using the apodized cubic phase mask.     

Dye-laser threshold in a protein solution

We propose to study the cooperative effects in a system exhibiting a phase transition by measuring the temperature dependence of the threshold pumping power required for laser oscillation from organic dyes in the sample. In the present experiments, we have chosen a protein (lysozyme) as the substance with a phase transition. Comparing measurements of optical absorption, fluorescence and optical rotation spectra, we found two types of temperature-dependent phase transition in lysozyme. The role of the coherent intermolecular interaction is discussed.     

Cubic sinusoidal phase mask: Another choice to extend the depth of field of incoherent imaging system

Wave-front coding is a well known technique used to extend the depth of field of incoherent imaging system. The core of this technique lies in the design of suitable phase masks, among which the most important one is the cubic phase mask suggested by Dowski and Cathey (1995) [1]. In this paper, we propose a new type called cubic sinusoidal phase mask which is generated by combing the cubic one and another component having the sinusoidal form. Numerical evaluations and real experimental results demonstrate that the composite phase mask is superior to the original cubic phase mask with parameters optimized and provides another choice to achieve the goal of depth extension.     

Impurity-stabilized zinc-blende phase of wurtzite compounds

We propose here a new approach to stabilizing the cubic zinc blende phase of semiconductors that are usually more stable in the hexagonal wurtzite phase. We show that this can be done by taking advantage of the valence and conduction band offsets between the cubic and the hexagonal phases. Due to this band offset, it will cost less energy to insert electrons by shallow donors, or insert holes by 3d acceptors in the zinc blende structure, thus stabilizing the cubic phase.     

Cubic ZnO films obtained at low pressure by molecular beam epitaxy

A zinc oxide thin film in cubic crystalline phase, which is usually prepared under high pressure, has been grown on the Mg O(001) substrate by a three-step growth using plasma-assisted molecular beam epitaxy. The cubic structure is confirmed by in-situ reflection high energy electron diffraction measurements and simulations. The x-ray photoelectron spectroscopy reveals that the outer-layer surface of the film(less than 5 nm thick) is of ZnO phase while the buffer layer above the substrate is of ZnMgO phase, which is further confirmed by the band edge transmissions at the wavelengths of about 390 nm and 280 nm, respectively. The x-ray diffraction exhibits no peaks related to wurtzite ZnO phase in the film. The cubic ZnO film is presumably considered to be of the rock-salt phase. This work suggests that the metastable cubic ZnO films, which are of applicational interest for p-type doping, can be epitaxially grown on the rock-salt substrates without the usually needed high pressure conditions.     

Microstrain sensitivity of orbital and electronic phase separation in SrCrO3

An orbital ordering transition and electronic phase coexistence have been discovered in SrCrO3. This cubic, orbitally-degenerate perovskite transforms to a tetragonal phase with partial orbital order. The tetragonal phase is antiferromagnetic below 35-40 K, whereas the cubic phase remains paramagnetic at low temperatures. The orbital ordering temperature (35-70 K) and coexistence of the two electronic phases are very sensitive to lattice strain. X-ray measurements show a preferential conversion of the most strained regions in the cubic phase. This reveals that small fluctuations in microstrain are sufficient to drive long range separation of competing electronic phases even in undoped cubic oxides.     

The stability of the simple cubic phase of phosphorus

The transition from the rhombohedral phase to the simple cubic phase of phosphorus under pressure is studied within the local density-functional formalism with use of the norm-conserving pseudopotential. The calculated transition pressure is 15.8GPa, which is in good agreement with the measured value, 10GPa. The bonding in the simple cubic phase is shown to be predominantly covalent. It is found that the instability of the simple cubic structure under low pressures is understood by a Peierls' instability, which is just the same as the case of arsenic. It is also shown that the mixing of atomic 3d-orbitals in the occupied states is important for stabilizing the simple cubic structure under high pressures.     

Surface stabilized cubic phase of CsPbI_3 and CsPbBr_3 at room temperature

Inorganic halide perovskites CsPb X_3(X = I, Br) have attracted tremendous attention in solar cell applications. However, the bulk form of the cubic phase CsPb X_3, which offers moderate direct bandgaps, is metastable at room temperature and tends to transform into a tetragonal or orthorhombic phase. Here, our density functional theory calculation results found that the surface energies of the cubic phase are smaller than those of the orthorhombic phase, although the bulk counterpart of the cubic phase is less stable than that of the orthorhombic phase. These results suggest a surface stabilization strategy to maintain the stability of the cubic phase at room temperature that an enlarged portion of surfaces shall change the relative stability of the two phases in nanostructured CsPb X_3. This strategy, which may potentially solve the long-standing stability issue of cubic CsPb X_3, was demonstrated to be feasible by our calculations in zero-, one-, and two-dimensional nanostructures. In particular, confined sizes from few to tens of nanometers could keep the cubic phase as the most thermally favored form at room temperature. Our predicted values in particular cases, such as the zero-dimensional form of CsPbI_3,are highly consistent with experimental values, suggesting that our model is reasonable and our results are reliable. These predicted critical sizes give the upper and lower limits of the confined sizes, which may guide experimentalists to synthesize these nanostructures and promote likely practical applications such as solar cells and flexible displays using CsPb X_3 nanostructures.     

Simulation of light scattering by large particles with randomly distributed spherical or cubic inclusions

An algorithm for simulation of light scattering by large spherical or cubic particles containing large spherical or cubic inclusions is developed. The computational procedure is based on ray tracing and a direct simulation Monte Carlo method. The proposed technique is capable of calculating scattering and polarization phase functions produced by an ensemble of randomly oriented particles containing large sized randomly distributed inclusions. In order to demonstrate the capacity of the computational procedure, the influence of the size of the inclusion on the scattering and polarization phase functions is examined in two configurations: spherical host with a concentric cubic inclusion and a cubic host with randomly distributed spherical inclusions.     

Phase diagrams of the CoMnO system in air

A retrospective critical analysis of phase diagrams of the CoMnO system in air has been made. A high-temperature phase equilibrium of the CoMnO system in air and phase diagrams of this system under different cooling conditions (quenching in water, quenching in air, cooling at rate of 25°K h^?1) have been constructed. A comparative analysis of these diagrams shows that whatever the cooling rate, cooling does not preserve the high-temperature state of the system and is accompanied (depending on cooling conditions, temperature and Co/Mn ratio) by one or more of the following phenomena: (1) oxidation of the Co_NMn_1?NO solution to spinel-type solid solutions (2) merging of a cubic and tetragonal spinel phase and formation of a homogeneous tetragonally distorted spinel (3) tetragonal distortion of the spinel lattice (4) decomposition of the cubic spinel into a cubic and tetragonal spinel. (5) decomposition of the cubic spinel into a cubic, tetragonal and slightly distorted tetragonal spinel. Therefore, the form of the phase diagram of the CoMnO system in air is entirely determined by the method of cooling.     

Pulsed-laser-induced transformation path of graphite to diamond via an intermediate rhombohedral graphite

The new phase transformation of hexagonal graphite to cubic diamond was experimentally produced without catalyst, using a high-power pulsed laser. Interestingly, by the X-ray diffraction spectra, it was proved that this transition was not direct, but through an intermediate rhombohedral phase. Furthermore, it is important that the rhombohedral phase, as the theoretical transformation path of hexagonal graphite to cubic diamond, was first truly substantiated by our experimental results. The transformation mechanism was suggested that diamond with hexagonal structure was obtained by the direct transforming of hexagonal graphite to hexagonal diamond, and diamond with cubic structure was formed by the indirect transforming, i.e., hexagonal graphite to rhombohedral graphite to cubic diamond. Received: 7 February 2000 / Accepted: 28 March 2000 / Published online: 9 November 2000     

Nonlinear photonic crystals: III. Cubic nonlinearity

Abstract

Weakly nonlinear interactions between wavepackets in a lossless periodic dielectric medium are studied based on the classical Maxwell equations with a cubic nonlinearity. We consider nonlinear processes such that: (i) the amplitude of the wave component due to the nonlinearity does not exceed the amplitude of its linear component; (ii) the spatial range of a probing wavepacket is much smaller than the dimension of the medium sample, and it is not too small compared with the dimension of the primitive cell. These nonlinear processes are naturally described in terms of the cubic interaction phase function based on the dispersion relations of the underlying linear periodic medium. It turns out that only a few quadruplets of modes have significant nonlinear interactions. They are singled out by a system of selection rules including the group velocity, frequency and phase matching conditions. It turns out that the intrinsic symmetries of the cubic interaction phase stemming from assumed inversion symmetry of the dispersion relations play a significant role in the cubic nonlinear interactions. We also study canonical forms of the cubic interaction phase leading to a complete quantitative classification of all possible significant cubic interactions. The classification is ultimately based on a universal system of indices reflecting the intensity of nonlinear interactions.     

Effect of Ni doping on the phase stability and conductivity of scandia-stabilized zirconia

The effect of Ni doping on the phase stability and conductivity of scandia-stabilized zirconia (SSZ) thick film was studied. A free-standing 10SSZ thick-film (10 mol% Sc₂O₃-stabilized zirconia, ~ 10 μm thick) that was previously in contact with a Ni layer during co-firing was fabricated. The 10SSZ thick-film showed a cubic phase in contrast to the rhombohedral phase shown for a bulk 10SSZ sample. The Ni content in the SSZ thick film was ~ 1.7 mol%. The effect of Ni on the cubic phase formation was also confirmed by the similar observation of the cubic phase in the Ni-doped bulk 10SSZ sample. The observed conductivity behavior also supported the XRD observation. Ni was found to hinder the transformation of the cubic phase to the rhombohedral on cooling in 10SSZ samples after a reduction treatment.     

A Ginzburg-Landau Theory For Ni-Mn-Ga

We present an effective Ginzburg-Landau theory for ferromagnetic cubic Ni-Mn-Ga in which structural and magnetic phase transitions take place. The general problem of a cubic ferromagnet is taken into account by fitting the parameters of the Ginzburg-Landau functional to experimental data. This enables us to obtain a realistic phase diagram for Ni-Mn-Ga.     

High resolution 1H NMR of a lipid cubic phase using a solution NMR probe

The cubic mesophase formed by monoacylglycerols and water is an important medium for the in meso crystallogenesis of membrane proteins. To investigate molecular level lipid and additive interactions within the cubic phase, a method was developed for improving the resolution of (1)H NMR spectra when using a conventional solution state NMR probe. Using this approach we obtained well-resolved J-coupling multiplets in the one-dimensional NMR spectrum of the cubic-Ia3d phase prepared with hydrated monoolein. A high resolution t-ROESY two-dimensional (1)H NMR spectrum of the cubic-Ia3d phase is also reported. Using this new methodology, we have investigated the interaction of two additive molecules, L-tryptophan and ruthenium-tris(2,2-bipyridyl) dichloride (rubipy), with the cubic mesophase. Based on the measured chemical shift differences when changing from an aqueous solution to the cubic phase, we conclude that L-tryptophan experiences specific interactions with the bilayer interface, whereas rubipy remains in the aqueous channels and does not associate with the lipid bilayer.     

Structural transformation from the AlCuFe icosahedral phase to the 1/1 cubic (AlSi)CuFe approximant phase; three dimensional models of translation defects

Unusual results are obtained by High Resolution Electron Microscopy (HREM) studies of the 1/1 cubic approximant phase of the (AlSi)CuFe icosahedral phase. We study, in a 3D model of AlCuFe icosahedral phase, the possibilities of transformation of this structure into a periodic cubic structure. We propose a model of transformation coherent with the experimental results. Received 31 May 1999 and Received in final form 23 December 1999     

Absence of relaxor-like ferroelectric phase transition in (Pb,Sr)TiO3 thin films

We have performed dielectric and micro-Raman spectroscopy measurements in the 298–673 K temperature range in polycrystalline Pb_0.50Sr_0.50TiO₃ thin films prepared by a soft chemical method. The phase transition have been investigated by dielectric measurements at various frequencies during the heating cycle. It was found that the temperature corresponding to the peak value of the dielectric constant is frequency-independent, indicating a non-relaxor ferroelectric behavior. However, the dielectric constant versus temperature curves associated with the ferroelectric to paraelectric phase transition showed a broad maximum peak at around 433 K. The observed behavior is explained in terms of a diffuse phase transition. The obtained Raman spectra indicate the presence of a local symmetry disorder, due to a higher strontium concentration in the host lattice. The monitoring of some modes, conducted in the Pb_0.50Sr_0.50TiO₃ thin films, showed that the ferroelectric tetragonal phase undergoes a transition to the paraelectric cubic phase at around 423 K. However, the Raman activity did not disappear, as would be expected from a transition to the cubic paraelectric phase. The strong Raman spectrum observed for this cubic phase is indicative that a diffuse-type phase transition is taking place. This behavior is attributed to distortions of the perovskite structure, allowing the persistence of low-symmetry phase features in cubic phase high above the transition temperature. This result is in contrast to the forbidden first-order Raman spectrum, which would be expected from a cubic paraelectric phase, such as the one observed at high temperature in pure PbTiO₃ perovskite. PACS 78.30.-j; 77.80.Bh; 64.70.Kb; 68.55.-a; 77.22.-a; 77.55.+f