The following articles are a selection of those recently accepted for publication in Journal of Applied Crystallography.
Accurate optimization of amino acid form factors for computing small-angle X-ray scattering intensity of atomistic protein structures
Coarse-grained form factors are developed from a novel computational method for amino acid residues to enhance the computational efficiency of solution small angle X-ray scattering modeling. The method is based on fitting the Fourier transform of protein electron density, and the resulting protein scattering intensity profiles are consistent with theoretical atomistic profiles and experimental data.
Measurement and modeling of polarized specular neutron reflectivity in large magnetic fields
A procedure is described for polarized neutron reflectometry when the Zeeman corrections are significant, which occurs when both the magnetic anisotropy and the applied magnetic field are significant. Calculations and a recommended procedure for an example system are provided.
Modelling of cation displacements in SrTiO3 by means of multi-energy anomalous X-ray diffuse scattering
The X-ray diffuse scattering pattern of SrTiO3 has been measured and simulated. It is shown that the structural model based on the displacement of the Sr2+ and Ti4+ cations is ambiguous, whereas the method of multi-energy anomalous diffuse scattering yields an unambiguous solution.
Martensite adaption through epitaxial nano transition layers in TiNiCu shape memory alloys
The crystallographic origin of ultralow superelastic fatigue in NiTi-based shape memory alloys is explored. Ti-rich precipitates are coupled to austenite and martensite, and serve as epitaxial seeds during the repeated phase transformations.
Investigation of dissimilar metal welds by energy-resolved neutron imaging
Energy-resolved neutron imaging is used for a nondestructive study of bulk internal microstructure, elemental composition and distribution of voids in dissimilar metal-alloy welds of ∼10 mm thickness. All these characteristics are measured simultaneously in one experiment with a few hundred micrometre spatial resolution.
Symmetrized Bingham distribution for representing texture: parameter estimation with respect to crystal and sample symmetries
This short communication presents a symmetrized Bingham distribution for the modeling of crystallographic texture which can account for arbitrary crystallographic and statistical sample (resulting from material processing) symmetries. Additionally, an efficient computational scheme is presented for parameter estimation.
Nanoscale order in the frustrated mixed conductor La5.6WO12−δ
A combination of neutron and X-ray diffraction together with pair distribution function and EXAFS analysis is shown to solve the crystal structure for the highly disordered proton and electron conductor La5.6WO12−δ on average and local length scales.