Journal of Applied Crystallography最新文献

Next-generation light source facilities offer extreme spatial and temporal resolving power, enabling multiscale, ultra-fast and dynamic characterizations. However, a trade-off between acquisition efficiency and data quality needs to be made to fully unleash the resolving potential, for which purpose powerful denoising algorithms to improve the signal-to-noise ratio of the acquired X-ray images are desirable. Yet, existing models based on machine learning mostly require massive and diverse labeled training data. Here we introduce a self-supervised pre-training algorithm with blind denoising capability by exploring the intrinsic physical symmetry of X-ray patterns without requiring high signal-to-noise ratio reference data. The algorithm is more efficient and effective than algorithms without symmetry involved, including an supervised algorithm. It allows us to recover physical information from spatially and temporally resolved data acquired in X-ray diffraction/scattering and pair distribution function experiments, where pattern symmetry is often well preserved. This study facilitates photon-hungry experiments as well as in situ experiments with dynamic loading.

From the historical roots of metalworking to the forefront of modern nanotechnology, functional materials have played a pivotal role in transforming societies, and their influence is poised to persist into the future. Encompassing a wide array of solid-state materials, spanning semiconductors to polymers, molecular crystals to nanoparticles, functional materials find application in critical sectors such as electronics, computers, information, communication, biotechnology, aerospace, defense, environment, energy, medicine and consumer products. This feature article delves into diverse instances of functional materials, exploring their structures, their properties and the underlying mechanisms that contribute to their outstanding performance across fields like batteries, photovoltaics, magnetics and heterogeneous catalysts. The field of structural sciences serves as the cornerstone for unraveling the intricate relationship between structure, dynamics and function. Acting as a bridge, it connects the fundamental understanding of materials to their practical applications.

This study aims to investigate the fracture, molecular mobility and crystallization behaviors of amorphous griseofulvin (GSF) in the presence of polyvinylpyrrolidone (PVP). In the presence of 10%(w/w) PVP K90, the fracture resistance of griseofulvin was greatly improved. Compared with the pure GSF system, the average fracture temperature of the griseofulvin–PVP K90 system was decreased to approximately −6.1°C. More importantly, a statistical study revealed that the direct connection between fracture and nucleation of griseofulvin was weakened in the presence of PVP K90. This study also explored the effects of PVP K90 on the molecular dynamics and crystallization behaviors of amorphous GSF. In the presence of PVP K90, the crystal growth kinetics and molecular dynamics were both slowed down. Interestingly, needle-like crystal growth was observed, exhibiting approximately the same rates as the bubble-induced process. These findings are important for understanding the complex mechanisms of physical stability of polymer-based amorphous solid dispersions.

The structural and electronic properties of pure graphene, graphene with a vacancy, graphene with two vacancies and molybdenum-doped graphene were investigated. In addition, the adsorption of Mo atoms on graphene (G), reduced graphene (rG) and reduced graphene oxide (rGO) was examined. The possible energies of different active adsorption sites of nanostructured Mo-decorated G, rG and rGO have been calculated using density functional theory (DFT). Mo atoms are predicted to create bonds with six C atoms in G, three C atoms in rG, and both C and O atoms in rGO sheets after geometry optimizations. The study focused on changing the electronic structure of G, including opening the zero band gap and controlling the band structure, which was done by creating defects and adding impurities. The present study revealed a significant correlation between the adsorption of the Mo atom and the characteristics exhibited by frontier orbitals. The results indicated that the adsorption characteristics of Mo atoms in pure G, rG and rGO are different, despite chemisorption being the common mechanism. Specifically, Mo-decorated rG exhibited higher adsorption energy, while Mo-decorated G demonstrated a lower adsorption energy. According to these findings, it is reasonable to anticipate that Mo-decorated rG could be applied as a novel adsorbent for the removal of pollutants.

The 500 mm-diameter aluminium alloy neutron window in the SANS diffractometer SANS-J at JRR-3, Tokai, Japan, has been replaced by an ultrahigh-purity aluminium (5N-Al, >99.999%) window. Although the 5N-Al window is three times thicker than the alloy window to compensate for the lower tensile strength, the background intensity in the small-angle neutron scattering (SANS) curve was successfully decreased by a factor of 10 at the maximum. The 5N-Al window is suitable not only for large-diameter neutron windows in SANS diffractometers but also for windows in their environmental apparatus which cannot be made of single-crystal silicon or other ceramics due to their poor availability, fracture strength, processability or affinity with metallic materials.