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Since the discovery of the quasicrystal, approximately 100 stable quasicrystals are identified. To date, the existence of quasicrystals is verified using transmission electron microscopy; however, this technique requires significantly more elaboration than rapid and automatic powder X‐ray diffraction. Therefore, to facilitate the search for novel quasicrystals, developing a rapid technique for phase‐identification from powder diffraction patterns is desirable. This paper reports the identification of a new Al–Si–Ru quasicrystal using deep learning technologies from multiphase powder patterns, from which it is difficult to discriminate the presence of quasicrystalline phases even for well‐trained human experts. Deep neural networks trained with artificially generated multiphase powder patterns determine the presence of quasicrystals with an accuracy >92% from actual powder patterns. Specifically, 440 powder patterns are screened using the trained classifier, from which the Al–Si–Ru quasicrystal is identified. This study demonstrates an excellent potential of deep learning to identify an unknown phase of a targeted structure from powder patterns even when existing in a multiphase sample.

This study sheds light on the kinetics of crystallisation of two Zr-based metal–organic frameworks (MOFs), namely Zr 6 -MOF-808 and Zr 6 -MOF-801, using in situ powder x-ray diffraction (PXRD). Once a room temperature synthesis for the two MOFs was designed for the very small scale, a successful series of in situ PXRD experiments over the range of 10 °C–40 °C yielded high quality quantitative information on the kinetics of crystallisation for both MOFs. These findings indicate the importance of the solubility of the linker and its connectivity: while the rate of nucleation and the resulting particle size of the MOF (Zr 6 -MOF-801), with the less soluble and lower connected linker, was strongly temperature dependent, the growth and particle size of Zr 6 -MOF-808 was hardly impacted by an increase in temperature. This work highlights the importance of careful preliminary research and helps to improve future MOF synthesis design to efficiently achieve the desired particle size distribution.

In this paper, we report the results of the first study focused on the thermal stability and dehydration dynamics of the natural zeolite mineral ferrierite. A sample from Monastir, Sardinia [(Na0.56K1.19Mg2.02Ca0.52Sr0.14) (Al6.89Si29.04)O72·17.86H2O; a = 19.2241(3) Å; b = 14.1563(2) Å; c = 7.5106(1) Å, V = 2043.95(7) Å3] was investigated by thermogravimetric analysis and in-situ synchrotron X-ray powder diffraction. Thermogravimetric data show that H2O release begins already in the range 50-100 °C and is complete at ∼600 °C. The results of the structure refinements performed in Immm space group by Rietveld analysis with data collected up to 670 °C show that ferrierite belongs to the group of zeolites that do not undergo phase transitions. Upon heating to 670 °C, ferrierite behaves as a non-collapsible structure displaying only a slight contraction of the unit-cell volume (ΔV = -3%). The unit-cell parameter reductions are anisotropic, more pronounced for a than for b and c (Δa = -1.6%; Δb = -0.76%; Δc = -0.70%). This anisotropic response to a temperature increase is interpreted as due to the presence in the ferrierite framework of five-membered ring chains of SiO4 tetrahedra, which impart a higher structural rigidity along b and c. Upon dehydration we observe: (1) the gradual H2O loss, beginning with the molecules hosted in the 10MR channel, is almost complete at 670 °C, in good agreement with the TG data; (2) as a consequence of the decreased H2O content, Mg and K migrate from their original positions, moving from the center of the 10MR channel toward the walls to coordinate the framework oxygen atoms. The observation of transmission electron microscopy selected-area electron diffraction patterns revealed defective crystals with an occasional and moderate structural disorder. Beyond providing information on the thermal stability and behavior of natural ferrierite, the results of this work have significant implications for possible technological applications. These data allow for comparison with the dehydration kinetics/mechanisms of the corresponding synthetic phases, clarifying the role played by framework and extra-framework species on the high-temperature behavior of porous materials with ferrierite topology. Moreover, the information on the thermal behavior of natural ferrierite can be used to predict the energetic performances of analogous synthetic Si-pure counterparts, namely \"zeosil-electrolyte\" systems, under non-ambient conditions. Specifically, the very high thermal stability of ferrierite determined in this study, coupled with the baric behavior determined in other investigations, suggests that the \"Si-FER-electrolyte\" system may be an excellent candidate for use as an energy reservoir. Indeed, ferrierite exhibits the so-called \"spring behavior,\" i.e., upon compression in water or in an electrolyte solution, it converts the mechanical energy into interfacial energy, and-when pressure is released-it can completely restore the supplied mechanical energy accumulated during the compression step.

For more than 80 years, the scientific community has extensively used International Centre for Diffraction Data's (ICDD®) Powder Diffraction File (PDF®) for material characterization, including powder X-ray diffraction analysis. Historically, PDF was made available for two major material types: one for inorganic analysis and the other for organic analysis. In the early years of the PDF, this two-material approach was implemented due to limited computer capabilities. With Release 2024, ICDD provides a comprehensive database consisting of the entire PDF in one database called PDF-5+, comprised of more than one million entries (1,061,898). The PDF-5+ with a relational database (RDB) construct houses extensive chemical, physical, bibliographic, and crystallographic data, including atomic coordinates and raw data, enabling qualitative and quantitative phase analysis. This wealth of information in one database is advantageous for phase identification, materials characterization, and several data mining applications in materials science. A database of this size needs rigorous data curation and structural and chemical classifications to optimize pattern search/match and characterization methods. Each entry in the PDF has an editorially assigned quality mark. An editorial comment will describe the reason if an entry does not meet the top-quality mark. The editorial processes of ICDD's quality management system are unique in that they are ISO 9001:2015 certified. Among several classifications implemented in PDF-5+, subfiles (such as Bioactive, Pharmaceuticals, Minerals, etc.) directly impact the search/match in minimizing false positives. Scientists with specific field expertise continuously review these subfiles to maintain their quality. This paper describes the features of PDF with an emphasis on the newly released PDF-5+.

The demand for powder X‐ray diffraction analysis continues to increase in a variety of scientific fields, as the excellent beam quality of high‐brightness synchrotron light sources enables the acquisition of high‐quality measurement data with high intensity and angular resolution. Synchrotron powder diffraction has enabled the rapid measurement of many samples and various in situ/operando experiments in nonambient sample environments. To meet the demands for even higher throughput measurements using high‐energy X‐rays at SPring‐8, a high‐throughput and high‐resolution powder diffraction system has been developed. This system is combined with six sets of two‐dimensional (2D) CdTe detectors for high‐energy X‐rays, and various automation systems, including a system for automatic switching among large sample environmental equipment, have been developed in the third experimental hutch of the insertion device beamline BL13XU at SPring‐8. In this diffractometer system, high‐brilliance and high‐energy X‐rays ranging from 16 to 72 keV are available. The powder diffraction data measured under ambient and various nonambient conditions can be analysed using Rietveld refinement and the pair distribution function. Using the 2D CdTe detectors with variable sample‐to‐detector distance, three types of scan modes have been established: standard, single‐step and high‐resolution. A major feature is the ability to measure a whole powder pattern with millisecond resolution. Equally important, this system can measure powder diffraction data with high Q exceeding 30 Å−1 within several tens of seconds. This capability is expected to contribute significantly to new research avenues using machine learning and artificial intelligence by utilizing the large amount of data obtained from high‐throughput measurements. A high‐throughput and high‐resolution powder X‐ray diffractometer has been developed in the third experimental hutch of BL13XU, SPring‐8. The diffractometer is equipped with six sets of 2D CdTe detectors and an automation system including sample exchange and equipment switching. Performance and demonstration results are presented.

The utilization of synchrotron X-ray powder diffraction (SXPD) has allowed us to better understand materials properties on the basis of charge densities and electrostatic potentials as well as atomic configurations in crystals. This article describes capability of SXPD in visualizing materials properties by a revisit to charge density studies and electrostatic potential imaging in manganese oxides, spin crossover complexes, transition metal cyanides, etc. Results obtained in our studies clearly warrant further research on visualization of electrostatic properties taking into account nanostructure analysis by total scattering.

One of the challenges of all synchrotron facilities is to offer the highest performance detectors for all their specific experiments, in particular for X‐ray diffraction imaging and its high throughput data collection. In that context, the DiffAbs beamline, the Detectors and the Design and Engineering groups at Synchrotron SOLEIL, in collaboration with ImXPAD and Cegitek companies, have developed an original and unique detector with a circular shape. This detector is based on the hybrid pixel photon‐counting technology and consists of the specific assembly of 20 hybrid pixel array detector (XPAD) modules. This article aims to demonstrate the main characteristics of the CirPAD (for Circular Pixel Array Detector) and its performance – i.e. excellent pixel quality, flat‐field correction, high‐count‐rate performance, etc. Additionally, the powder X‐ray diffraction pattern of an LaB6 reference sample is presented and refined. The obtained results demonstrate the high quality of the data recorded from the CirPAD, which allows the proposal of its use to all scientific communities interested in performing experiments at the DiffAbs beamline. The DiffAbs beamline, the Detectors and the Design and Engineering groups at Synchrotron SOLEIL, in collaboration with ImXPAD and Cegitek companies, have developed an original and unique detector with a circular shape. This detector is based on the hybrid pixel photon‐counting technology and consists of the specific assembly of 20 hybrid pixel array detector (XPAD) modules.

Hybrid photon counting detectors have significantly advanced synchrotron research. In particular, the introduction of large cadmium telluride‐based detectors in 2015 enabled a whole new range of high‐energy X‐ray measurements. This article describes the specifications of the new PILATUS4 cadmium telluride detector and presents results from prototype testing for high‐energy powder X‐ray diffraction studies conducted at two synchrotrons. The experiments concern time‐resolved in situ solid‐state reactions at MAX IV (Sweden) and fast‐scanning X‐ray diffraction computed tomography of a battery cell at the ESRF (France). The detector's high quantum efficiency up to 100 keV, combined with a maximum frame rate of 4000 Hz, enables fast data collection. This study demonstrates how these capabilities contribute to improved time and spatial resolution in high‐energy powder X‐ray diffraction studies, facilitating advancements in materials, chemical and energy research. Demonstrations are presented of a PILATUS4 CdTe hybrid photon counting detector prototype for high‐energy powder X‐ray diffraction in materials, chemical and energy research at up to 4 kHz frame rate.

The single photon counting microstrip detector MYTHEN III was developed at the Paul Scherrer Institute to satisfy the increasing demands in detector performance of synchrotron radiation experiments, focusing on time‐resolved and on‐edge powder diffraction measurements. Similar to MYTHEN II, the detector installed on the Material Science beamline covers 120° in 2θ. It is based on the MYTHEN III.0 readout chip wire‐bonded to silicon strip sensors with a pitch of 50 µm, and it provides improved performance and features with respect to the previous version. Taking advantage of the three independent comparators of MYTHEN III, it is possible to obtain an improvement in the maximum count rate capability of the detector at 90% efficiency from 2.9 ± 0.8 Mphotons s−1 strip−1 to 11 ± 2 Mphotons s−1 strip−1 thanks to the detection of pile‐up at high photon flux. The readout chip offers additional operation modes such as pump–probe and digital on‐chip interpolation. The maximum frame rate is up to 360 kHz in 8‐bit mode with dead‐time‐free readout. The minimum detectable energy of MYTHEN III is 4.3 ± 0.3 keV with a minimum equivalent noise charge (ENC) of 121 ± 8 electrons and a threshold dispersion below 33 ± 10 eV. The energy calibration is affected by temperature by less than 0.5% °C−1. This paper presents a comprehensive overview of the MYTHEN III detector system with performance benchmarks, and highlights the improvements reached in powder diffraction experiments compared with the previous detector generation. This paper describes in detail the upgraded MYTHEN III single photon counting microstrip detector developed for powder diffraction, and its performance.

The article describes a facile method for the preparation of a conjugate composed of silver nanoparticles and graphene oxide (Ag@GO) via chemical reduction of silver precursors in the presence of graphene oxide (GO) while sonicating the solution. The Ag@GO was characterized by X-ray photoelectron spectroscopy, X-ray powder diffraction, and energy-dispersive X-ray spectroscopy. The nanocomposite undergoes a color change from yellow to colorless in presence of Hg(II), and this effect is based on the disappearance of the localized surface plasmon resonance absorption of the AgNPs due to the formation of silver-mercury amalgam. The presence of GO, on the other hand, prevents the agglomeration of the AgNPs and enhances the stability of the nanocomposite material in solution. Hence, the probe represents a viable optical probe for the determination of mercury(II) ions in that it can be used to visually detect Hg(II) concentrations as low as 100 μM. The instrumental LOD is 338 nM. Graphical Abstract The mercury(II) ions interact with AgNP in Ag@GO nanocomposite and result in formation of AgHg amalgam. Therefore LSPR absorbance band of AgNPs starts to vanish. This mechanism can be used for developing a sensor for mercury(II) ions detection.