Journal of Applied Crystallography最新文献

The direct resynthesis of precursor from spent lithium-ion batteries (LIBs) via co-precipitation is a crucial step in closed-loop cathode recycling systems. However, design and operation strategies for producing high-purity precursors have not been comprehensively explored or optimized. Herein, we propose the optimization of co-precipitation during the recovery of spent LIBs to achieve impurity-free precursor resynthesis. By incorporating the thermodynamic equilibrium model of the leaching solution of spent LIBs into a population balance equation (PBE) model, we identified the operating ranges that prevented the formation of impurities. Bayesian optimization was employed within the screened operating ranges to determine the optimal operating conditions for minimizing both operation time and maximum particle size. This optimization was performed for both unseeded batch and semi-batch systems. The results demonstrate that the selection of an optimal semi-batch operation can reduce the operation time by 23.33% and increase the particle size by 54.75%, owing to the high nucleation and particle growth rate during the initial time step. By employing an optimization approach based on the PBE model, this study provides detailed operational guidelines for batch and semi-batch co-precipitation, enabling the production of high-purity precursor materials from spent LIBs, while minimizing both operating time and maximum particle size.

Bayesian analysis has been applied to polarized neutron reflectivity data. Reflectivity data from a magnetic TbCo thin-film structure were studied using a combination of a Monte Carlo Markov-chain algorithm, likelihood estimation and error modeling. By utilizing Bayesian analysis, it was possible to investigate the uniqueness of the solution beyond reconstructing the magnetic and structure parameters. The expedience of this approach has been demonstrated, as several probable reconstructions were found (the multimodality case) concerning the isotopic composition of the surface cover layer. Such multimodal reconstruction emphasizes the importance of rigorous data analysis instead of the direct data fitting approach, especially in the case of poor statistically conditioned data typical for neutron reflectivity experiments. This article presents details of the analysis and a discussion of multimodality.

PyFaults is an open-source Python library designed to model stacking fault disorder in crystalline materials and qualitatively assess the characteristic selective broadening effects in powder X-ray diffraction (PXRD). Here, the main capabilities of PyFaults are presented, including unit cell and supercell model construction, PXRD pattern calculation, assessment against experimental PXRD, and methods for rapid screening of candidate models within a set of possible stacking vectors and fault occurrence probabilities. This program aims to serve as a computationally inexpensive tool for identifying and screening potential stacking fault models in materials with planar disorder. Three diverse case studies, involving GaN, Li₂MnO₃ and Li₃YCl₆, are presented to illustrate the program functionality across a range of structure types and stacking fault modalities.

Layer groups are three-dimensional crystallographic groups that have translational symmetries in two dimensions. This paper discusses the layer group symmetries of the patterns arising from two-way twofold weaves found in the baskets, trays and mats of the Batak, an indigenous community in the Philippines. This study reports 44 distinct Batak weave patterns, culled from existing studies on Batak basketry; from museums, exhibits and social enterprises focusing on Batak products in the Philippines; and from a two-day visit to a Batak community in Palawan. The method used in this study to determine the symmetry group of a two-way twofold weave was to first codify the weave by means of a design, which is a 2-coloring of a regular tiling by squares where a tile is colored one of two colors, depending on whether a weft is over a warp or vice versa in the corresponding weave. Next, the side-preserving and side-reversing symmetries of the weave were derived from the color symmetry group structure of its corresponding design. The symmetry groups found are of 15 layer group types, out of the 80 layer groups known in crystallography.