In situ monitoring of phase transformation microstructures at Earth's mantle pressure and temperature using multi-grain XRD

A new approach is presented for an in situ investigation of the microstructures of polycrystalline samples undergoing phase transitions at Earth's mantle pressure and temperature. Diffraction experiments are carried out using synchrotron radiation combined with a resistively heated diamond anvil cell up to 25 GPa and 1000 K. Multi-grain analysis is used to follow phase proportions and grain size distributions, and to track individually hundreds of grains in the transforming sample. As an illustration, results are presented of the evolution of microstructure during the α–γ transition in hydrous Mg₂SiO₄·H₂O up to 22 GPa and 940 K.

Determining the shape and periodicity of nanostructures using small-angle X-ray scattering

Small-angle X-ray scattering is used to determine the shape and periodicity of nanostructures patterned with industrially relevant fabrication techniques.

Temperature dependence of thermal expansion tensors of energetic materials

Thermal expansion tensors and their temperature dependence are derived for a set of 13 energetic materials.

Characterization of HAPG mosaic crystals using synchrotron radiation

The mosaic crystal highly annealed pyrolytic graphite (HAPG) has been characterized with respect to its diffraction properties using monochromated synchrotron radiation.

Scattering from phase-separated vesicles. I. An analytical form factor for multiple static domains

A general theory for elastic scattering from laterally heterogeneous vesicles is presented. The analytical form factor for static round domains provides a new and important tool for the quantitative analysis of neutron scattering data from phase-separated vesicles.

Kikuchi pattern analysis of noncentrosymmetric crystals

The influence of noncentrosymmetric crystal structures on electron backscatter diffraction (EBSD) patterns is analysed using the example of zincblende-structure-type semiconductors. EBSD measurements combined with dynamical theory Kikuchi pattern simulations enable the polarity of lattice planes to be assigned.

On the use of molecular dynamics simulation to calculate X-ray thermal diffuse scattering from molecular crystals

A procedure is investigated for calculating single-crystal X-ray thermal diffuse scattering features using a molecular dynamics simulation. The results are compared with experimental observations and the results from previous Monte Carlo simulations.

The atomic scale structure of graphene powder studied by neutron and X-ray diffraction

A study of the atomic structure of multi-layered graphene obtained by chemical exfoliation is described. Wide-angle neutron and X-ray scattering along with computer simulations were used, which yielded a good agreement between the experimental data and the theoretical models.

Small-angle neutron scattering correlation functions of bulk magnetic materials

On the basis of the continuum theory of micromagnetics, the correlation function of the spin-misalignment small-angle neutron scattering cross section of bulk ferromagnets is computed and discussed.

Diffraction analysis of strongly inhomogeneous residual stress depth distributions by modification of the stress scanning method. I. Theoretical concept

On the basis of simulations, a theoretical concept for the evaluation of strongly inhomogeneous residual stress depth gradients by means of the stress scanning method is presented. Simulations for very small gauge volumes are presented for the energy-dispersive case of diffraction.

Diffraction analysis of strongly inhomogeneous residual stress depth distributions by modification of the stress scanning method. II. Experimental implementation

The modified stress scanning concept, which was introduced in the first part of this study, is implemented for the analysis of the strongly inhomogeneous residual stress depth distributions present within a bulk material and an alternately stacked multilayer coating system.

Reliably distinguishing protein nanocrystals from amorphous precipitate by means of depolarized dynamic light scattering

Depolarized dynamic light scattering is applied to distinguish between nucleation and amorphous cluster formation in protein solutions during crystallization.

Empirical correction for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering

Resolution- and temperature-dependent factors such as thermal diffuse scattering can lead to significant errors in charge density studies. The influence on the model of the crystal structure is shown and a simple empirical correction is proposed.

Phase densities and lamellar morphologies of semicrystalline polyethylenes via absolute small-angle X-ray scattering measurements

The analysis of absolute small-angle X-ray scattering measurements reveals that the temperature-dependent density of the liquid-like amorphous phase enclosed between crystalline layers in semicrystalline polyethylene is crystallinity independent and lower than melt-extrapolated values.

Crystallization of high-quality protein crystals using an external electric field

A large amount of local strain is found to be accumulated in tetragonal hen egg white lysozyme crystals grown under an applied field at 20 kHz through analysis of the X-ray rocking-curve profile full width at half-maximum. Comparison with previous results obtained for crystals grown with an applied field at 1 MHz suggests that there is an optimum frequency to achieve an improved quality of protein crystals.

Polarization analysis in neutron small-angle scattering with a novel triplet dynamic nuclear polarization spin filter

A novel neutron spin filter based on the strong spin dependence of the neutron scattering on protons has been developed. Its application as a polarization analyzer is demonstrated in a magnetic SANS experiment with the measurement of the spin-dependent scattering signals of a CuFeNi alloy.

Complementary use of monochromatic and white-beam X-ray micro-diffraction for the investigation of ancient materials

Laue single-crystal and monochromatic powder micro-diffraction mappings are combined to describe the organization of the crystalline phases in archaeological artefacts at the micrometre scale, in relation with the physical properties of these heterogeneous materials.

Structure and morphology of shape-controlled Pd nanocrystals

Information on the shape and size distribution of Pd nanocrystals as well as their surface structure and defects is obtained by combining X-ray diffraction line profile analysis with transmission electron microscopy and surface electrochemistry.

Topology and temperature dependence of the diffuse X-ray scattering in Na_0.5Bi_0.5TiO₃ ferroelectric single crystals

The high-resolution temperature-dependent diffuse X-ray scattering from an Na_0.5Bi_0.5TiO₃ perovskite-based single crystal is measured on the approach to the polymorphic phase transition. The previously unseen topological features of the diffuse scattering and their temperature evolution are reported.

SdsA polymorph isolation and improvement of their crystal quality using nonconventional crystallization techniques

Different crystallization techniques such as vapour diffusion in hanging drops and counterdiffusion in gels allowed the selective isolation of different crystal polymorphs of the SdsA protein from Pseudomonas aeruginosa PAO1 and improved their diffraction quality. Analysis of the three-dimensional structures obtained from the different polymorphs provided insights into the relevance of crystal packing for the interpretation of biological information.

Representational analysis of extended disorder in atomistic ensembles derived from total scattering data

Representational analysis is used to characterize correlated short-range order in large atomistic ensembles. This method, analogous to tight-binding methods, enables the extraction of relevant structural parameters in an orthogonal and local basis that permits robust statistical analysis of crystalline disorder.

Profex: a graphical user interface for the Rietveld refinement program BGMN

Profex is a platform-independent open-source graphical user interface for the Rietveld refinement program BGMN.

AutoFP: a GUI for highly automated Rietveld refinement using an expert system algorithm based on FullProf

AutoFP is distributed freely as a highly automated software toolkit for the widely used Rietveld refinement program FullProf.

SASfit: a tool for small-angle scattering data analysis using a library of analytical expressions

A computer program to perform small-angle X-ray and neutron scattering data evaluation is presented.

Effect of using polyimide capillaries during thermal experiments on the particle size distribution of supported Pt nanoparticles

Evidence is presented that water outgassing from polyimide (Kapton HN-type) capillaries at temperatures as low as 438 K causes the overgrowth of supported Pt catalysts.

Molecular weight–gyration radius relation of globular proteins: a comparison of light scattering, small-angle X-ray scattering and structure-based data

Light scattering and small-angle scattering data indicate that for globular proteins the relation between molecular weight and radius of gyration follows a power law which can be related to the fractal dimension of the proteins.

Neutron Interferometry: Lessons in Experimental Quantum Mechanics, Wave–Particle Duality, and Entanglement

Scattering Methods in Complex Fluids

X-ray Scattering from Semiconductors and Other Materials