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Grazing incidence X-ray diffraction (GIXD) is widely used for the structural characterization of thin films, particularly for analyzing phase composition and the orientation distribution of crystallites. While various tools exist for…

The in situ synchrotron high-energy X-ray powder diffraction (XRD) technique is highly utilized by researchers to analyze the crystallographic structures of materials in functional devices (e.g., battery materials) or in complex sample…

Image and Video Processing · Electrical Eng. & Systems 2022-12-16 Howard Yanxon , James Weng , Hannah Parraga , Wenqian Xu , Uta Ruett , Nicholas Schwarz

Accurate crystal structure determination is critical across all scientific disciplines involving crystalline materials. However, solving and refining inorganic crystal structures from powder X-ray diffraction (PXRD) data is traditionally a…

Materials Science · Physics 2024-09-10 Qi Li , Rui Jiao , Liming Wu , Tiannian Zhu , Wenbing Huang , Shifeng Jin , Yang Liu , Hongming Weng , Xiaolong Chen

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

High-energy X-ray diffraction methods can non-destructively map the 3D microstructure and associated attributes of metallic polycrystalline engineering materials in their bulk form. These methods are often combined with external stimuli…

Accurately determining the crystallographic structure of a material, organic or inorganic, is a critical primary step in material development and analysis. The most common practices involve analysis of diffraction patterns produced in…

Powder X-ray diffraction analysis is a critical component of materials characterization methodologies. Discerning characteristic Bragg intensity peaks and assigning them to known crystalline phases is the first qualitative step of…

Materials Science · Physics 2023-04-12 Jaimie Greasley , Patrick Hosein

Grazing Incidence X-ray Diffraction (GIXD) is a surface sensitive X-ray investigation technique (or geometry configuration) that can reveal the structural properties of a film deposited on a flat substrate. The term grazing indicates that…

Soft Condensed Matter · Physics 2015-12-29 Samuele Lilliu , Thomas Dane

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…

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…

Materials Science · Physics 2026-05-26 Kaixiang Su , Osman Goni Ridwan , Hongfei Xue , Qiang Zhu

X-ray diffraction (XRD) data acquisition and analysis is among the most time-consuming steps in the development cycle of novel thin-film materials. We propose a machine-learning-enabled approach to predict crystallographic dimensionality…

Perovskite oxides such as LaFeO$_3$ are a well-studied family of materials that possess a wide range of useful and novel properties. Successfully synthesizing perovskite oxide samples usually requires a significant number of growth attempts…

Materials Science · Physics 2025-04-09 Patrick T. Gemperline , Rajendra Paudel , Rama K. Vasudevan , Ryan B. Comes

Analyzing large X-ray diffraction (XRD) datasets is a key step in high-throughput mapping of the compositional phase diagrams of combinatorial materials libraries. Optimizing and automating this task can help accelerate the process of…

Modern Flash X-ray diffraction Imaging (FXI) acquires diffraction signals from single biomolecules at a high repetition rate from X-ray Free Electron Lasers (XFELs), easily obtaining millions of 2D diffraction patterns from a single…

Image and Video Processing · Electrical Eng. & Systems 2020-10-28 Jing Liu , Stefan Engblom , Carl Nettelblad

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…

The interaction of high-energy electrons and X-ray photons with soft semiconductors such as halide perovskites is essential for the characterisation and understanding of these optoelectronic materials. Using nano-probe diffraction…

Spectroscopic data, particularly diffraction data, contain detailed crystal and microstructure information and thus are crucial for materials discovery. Powder X-ray diffraction (XRD) patterns are greatly effective in identifying crystals.…

Materials Science · Physics 2025-02-18 Bin Cao , Yang Liu , Zinan Zheng , Ruifeng Tan , Jia Li , Tong-yi Zhang

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…

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…

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