Since zeolites are notoriously difficult to prepare as large single crystals, structure determination usually relies on powder X-ray diffraction (XRD). However, structure solution (i.e., deriving an initial structural model) directly from powder XRD data is often very difficult due to the diffraction phase problem and the high degree of overlap between the individual reflections, particularly f...

A deep machine-learning technique based on a convolutional neural network (CNN) is introduced. It has been used for the classification of powder X-ray diffraction (XRD) patterns in terms of crystal system, extinction group and space group. About 150 000 powder XRD patterns were collected and used as input for the CNN with no handcrafted engineering involved, and thereby an appropriate CNN archi...

Rhombohedral-cubic transformation in Bi2Te3 doped-Pb1-xGexTe alloys is presented. Samples of Bi2Te3 doped Pb1-xGexTe were prepared by powder metallurgy approach. These powder samples were examined by high-temperature XRD and SEM/EDS. A bulk (pressed powder) cylindrical specimen was used for dilatometery characterizations. According to the XRD examinations it seems that upon increasing the tempe...

Single crystalline BaTiO3 (BT) was prepared using TiCl4, BaCl2 and oxalic acid. The structure of the prepared nanocrystalline BT powders were a tetragonal perovskite according to XRD and HRTEM analysis. Annealing powder to 750C show that pure BT phase was formed according to XRD, TG, and FTIR spectroscopy. The TEM images of the prepared powder reveal spherical morphology of BT, while a finger t...

High energy 2D X-ray powder diffraction experiments are widely used for lattice strain measurement. The 2D to 1D conversion of diffraction patterns is a necessary step used to prepare the data for full pattern refinement, but is inefficient when only peak centre position information is required for lattice strain evaluation. The multi-step conversion process is likely to lead to increased error...

Powder of La0.6Sr0.4CoO3-α (LSCO) was synthesized by a combined citrate-EDTA method. The as-synthesized LSCO powder was calcined, respectively at temperatures of 800, 900 and 1000 °C with different heating/cooling rates which are 2, 5, 10 and 15 °C min. The effects of heat treatments on the phase formation of perovskite phase of LSCO were investigated by powder X-ray diffraction (XRD). The XRD ...

We report a strategy for structure determination of organic materials in which complete solid-state nuclear magnetic resonance (NMR) spectral data is utilized within the context of structure determination from powder X-ray diffraction (XRD) data. Following determination of the crystal structure from powder XRD data, first-principles density functional theory-based techniques within the GIPAW ap...

Data from X-ray powder diffraction (XRD) were subjected to a partial least-squares regression analysis (PLS) to build a calibration model for predicting the polymorphic content of carbamazepine (CBZ). The effectiveness of the PLS method in the construction of calibration models was analyzed by a scientific approach based on a regulation vector. CBZ forms I and III were characterized by differen...