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Experimentally obtained X-ray diffraction (XRD) patterns can be difficult to solve, precluding the full characterization of materials, pharmaceuticals, and geological compounds. Herein, we propose a method based upon a multi-objective…

Materials Science · Physics 2024-07-09 Stefano Racioppi , Alberto Otero De la Roza , Samad Hajinazar , Eva Zurek

AMORPH utilizes a new Bayesian statistical approach to interpreting X-ray diffraction results of samples with both crystalline and amorphous components. AMORPH fits X-ray diffraction patterns with a mixture of narrow and wide components,…

Data Analysis, Statistics and Probability · Physics 2018-08-15 Michael C. Rowe , Brendon J. Brewer

X-ray diffraction (XRD) is an essential technique to determine a material's crystal structure in high-throughput experimentation, and has recently been incorporated in artificially intelligent agents in autonomous scientific discovery…

Dynamically compressed materials in longitudinal waves are described by two physical models: hydrostatic pressure, with equal, normal, principal stresses or material uniaxially strained in the wave propagation direction. These models are…

Materials Science · Physics 2025-09-01 S. J. Burns , Danae N. Polsin

X-ray diffraction with high spatial resolution is commonly used to characterize (poly-)crystalline samples with, for example, respect to local strain, residual stress, grain boundaries and texture. However, the investigation of highly…

The challenge of imaging low-density objects in an electron microscope without causing beam damage is significant in modern TEM. This is especially true for life science imaging, where the sample, rather than the instrument, still…

Optics · Physics 2025-01-29 Francisco Vega Ibáñez , Jo Verbeeck

Energy-dispersive X-ray diffraction (EDXRD) is extremely insensitive to sample morphology when implemented in a back-reflection geometry. The capabilities of this non-invasive technique for cultural heritage applications have been explored…

Instrumentation and Detectors · Physics 2021-11-19 Craig I. Hiley , Graeme M. Hansford , Nicholas Eastaugh

Autonomous synthesis and characterization of inorganic materials requires the automatic and accurate analysis of X-ray diffraction spectra. For this task, we designed a probabilistic deep learning algorithm to identify complex multi-phase…

Materials Science · Physics 2021-05-27 Nathan J. Szymanski , Christopher J. Bartel , Yan Zeng , Qingsong Tu , Gerbrand Ceder

Powder X-ray diffraction (XRD) is a foundational technique for characterizing crystalline materials. However, the reliable interpretation of XRD patterns, particularly in multiphase systems, remains a manual and expertise-demanding task. As…

Materials Science · Physics 2026-02-24 Yuxing Fei , Matthew J. McDermott , Christopher L. Rom , Shilong Wang , Gerbrand Ceder

Solving crystal structures from kinematical X-ray or electron diffraction patterns of single crystals requires many more diffracted beams to be recorded than there are atoms in the structure, since the phases of the structure factors can…

Materials Science · Physics 2023-02-13 Christoph T. Koch

When an X-ray area detector based on a single crystalline material, for instance, a state of the art hybrid pixel detector, is illuminated from a point source by monochromatic radiation, a pattern of lines appears which overlays the…

Instrumentation and Detectors · Physics 2014-08-01 Christian Gollwitzer , Michael Krumrey

In this work, experimental and data analysis procedures were developed and applied for studying amino acid crystals by means of X-ray phase measurements. It clearly demonstrated the sensitivity of invariant triplet phases to electronic…

Polarizing optical microscopy and differential scanning calorimetry are used to determine the phase sequence of three liquid crystalline 4-pentylphenyl-4'-n-alkyloxythiobenzoates with n = 9, 10, 11. The X-ray diffraction method is applied…

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…

A growing number of shock compression experiments, especially those involving laser compression, are taking advantage of in situ x-ray diffraction as a tool to interrogate structure and microstructure evolution. Although these experiments…

Scientific researchers frequently use the in situ synchrotron high-energy powder X-ray diffraction (XRD) technique to examine the crystallographic structures of materials in functional devices such as rechargeable battery materials. We…

We present time-resolved X-ray diffraction measurements using advanced timing schemes that provide high temporal resolution while also maintaining a high flux in the X-ray probe beam. The method employs patterned probe pulse sequences that…

Two-dimensional (2D) materials are among the most studied ones nowadays, because of their unique properties. These materials are made of, single- or few atom-thick layers assembled by van der Waals forces, hence allowing a variety of…

Mesoscale and Nanoscale Physics · Physics 2020-12-17 Pascal Puech , Iann Gerber , Fabrice Piazza , Marc Monthioux

We propose a novel data-driven approach for analyzing synchrotron Laue X-ray microdiffraction scans based on machine learning algorithms. The basic architecture and major components of the method are formulated mathematically. We…

Materials Science · Physics 2020-10-12 Yintao Song , Nobumichi Tamura , Chenbo Zhang , Mostafa Karami , Xian Chen

This paper describes the application of a laser diffraction technique to the study of electroconvection in nematic liquid crystal cells. It allows a real-time quantitative access to pattern wave lengths and amplitudes. The diffraction…

Strongly Correlated Electrons · Physics 2009-11-07 Th. John , U. Behn , R. Stannarius