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Recent advances in high-throughput experimentation for combinatorial studies have accelerated the discovery and analysis of materials across a wide range of compositions and synthesis conditions. However, many of the more powerful…
One of the long-standing problems in materials science is how to predict a material's structure and then its properties given only its composition. Experimental characterization of crystal structures has been widely used for structure…
Multi-technique high resolution X-ray mapping enhanced by the recent advent of 4th generation synchrotron facilities can produce colossal datasets, challenging traditional analysis methods. Such difficulty is clearly materialized when…
Determining crystal structures from powder X-ray diffraction (PXRD) has been a significant challenge in materials science, particularly when experimental data contain noise or the target structure has a high complexity. While recent AI…
Bragg coherent diffraction imaging (BCDI) phase retrieval becomes rapidly difficult in the strong-phase regime, where a crystal contains distortions beyond half a lattice spacing. An important special case is the phase domain problem, where…
Identification of crystal structures is a crucial stage in the exploration of novel functional materials. This procedure is usually time-consuming and can be false-positive or false-negative. This necessitates a significant level of expert…
Despite the huge advancement in knowledge discovery and data mining techniques, the X-ray diffraction (XRD) analysis process has mostly remained untouched and still involves manual investigation, comparison, and verification. Due to the…
The information content of crystalline materials becomes astronomical when collective electronic behavior and their fluctuations are taken into account. In the past decade, improvements in source brightness and detector technology at modern…
Powder diffraction is a primary structural characterization tool in materials science, yet automated phase identification remains a major bottleneck for autonomous discovery. Existing workflows rely heavily on search--match heuristics and…
The large amount of powder diffraction data for which the corresponding crystal structures have not yet been identified suggests the existence of numerous undiscovered, physically relevant crystal structure prototypes. In this paper, we…
Low power energy dispersive XRD-XRF portable instruments equipped with multiple angle scanning can take advantage of the shorter acquisition time of EDXRD with respect to ADXRD, and bring closer higher accuracy and resolution of…
Accurate description of crystal structures is a prerequisite for predicting the physicochemical properties of materials. However, conventional X-ray diffraction (XRD) characterization often encounters intrinsic bottlenecks when applied to…
Crystalline phase structure is essential for understanding the performance and properties of a material. Therefore, this study identified and quantified the crystalline phase structure of a sample based on the diffraction pattern observed…
With the advent of both modern X-ray fluorescence (XRF) methods and improved analytical reliability requirements the demand for suitable reference samples has increased. Especially in nanotechnology with the very low areal mass depositions,…
The multi-wavelength anomalous diffraction (MAD) method is used to determine phase information in x-ray crystallography by employing dispersion corrections from heavy atoms on coherent x-ray scattering. X-ray free-electron lasers (FELs)…
Quantitative phase analysis is one of the major applications of X-ray powder diffraction. The essential principle of quantitative phase analysis is that the diffraction intensity of a component phase in a mixture is proportional to its…
Materials science datasets are inherently heterogeneous and are available in different modalities such as characterization spectra, atomic structures, microscopic images, and text-based synthesis conditions. The advancements in multi-modal…
Materials identification and structural understanding from powder X-ray diffraction (PXRD) data is a long-standing challenge in materials science, fundamental to discovering and characterizing novel materials. A prerequisite for full…
Analysis of XRD diffraction patterns is one of the keystones of materials science and materials research. With the advancement of data-driven methods for materials design, candidate materials can be quickly screened for the study of a…