Related papers: xPDFsuite: an end-to-end software solution for hig…
PDFgetX3 is a new software application for converting X-ray powder diffraction data to atomic pair distribution function (PDF). PDFgetX3 has been designed for ease of use, speed and automated operation. The software can readily process…
SUePDF is a graphic-user-interface program written in MATLAB to achieve quantitative pair distribution functions (PDF) from electron diffraction data. The program facilitates the structural studies of amorphous materials and small…
We examine the equations to obtain atomic pair distribution functions (PDFs) from x-ray, neutron and electron powder diffraction data with a view to obtaining reliable and accurate PDFs from the raw data using a largely \emph{ad hoc}…
The open-source python package diffpy.mpdf, part of the DiffPy suite for diffraction and pair distribution function analysis, provides a user-friendly approach for performing magnetic pair distribution function (mPDF) analysis. The package…
This paper explores the development and testing of a simple absorption correction model for processing x-ray powder diffraction data from Debye-Scherrer geometry laboratory x-ray experiments. This may be used as a pre-processing step before…
In this thesis we investigate high throughput computational methods for processing large quantities of data collected from synchrotrons and their application to spectral analysis of powder diffraction data. We also present the main product…
We present PDFFlow, a new software for fast evaluation of parton distribution functions (PDFs) designed for platforms with hardware accelerators. PDFs are essential for the calculation of particle physics observables through Monte Carlo…
An approach is described for studying texture in nanostructured materials. The approach implements the real space texture PDF, txPDF, laid out in [Gong and Billinge (2018) arXiv:1805.10342 [cond-mat]]. It is demonstrated on a fiber textured…
We present PDFFlow, a new software for fast evaluation of parton distribution functions (PDFs) designed for platforms with hardware accelerators. PDFs are essential for the calculation of particle physics observables through Monte Carlo…
A cloud-hosted web-based software application, nmfMapping, for carrying out a nonnegative matrix factorization of a set of powder diffraction or atomic pair distribution function datasets is described. This app allows structure scientists…
In this work, we explored data acquisition protocols and improved data reduction protocols using PDFgetX3 to obtain reliable data for atomic pair distribution function (PDF) analysis from a laboratory-based Mo x-ray source. A variable…
Xsuite is a newly developed modular simulation package combining in a single flexible and modern framework the capabilities of different tools developed at CERN in the past decades, notably Sixtrack, Sixtracklib, COMBI and PyHEADTAIL. The…
Powder X-ray Diffraction (PXRD) and Pair Distribution Function (PDF) analysis are well-established techniques for investigation of atomic configurations in crystalline materials, and the two are related by a Fourier transformation. In PXRD…
We extends pair distribution function (PDF) analysis into the small-angle scattering (SAS) regime and describe the data collection protocol for optimum data quality. We also present the PDFgetS3 software package that can be readily used to…
We provide an overview of the xFitter open-source software package, review the general capabilities of the program, and highlight applications relevant to the Snowmass study. An updated version of the program (2.2.0) is available on CERN…
In this article we report the release of a new program for batch processing and visualization of powder diffraction data. The program, which is free-of-charge for non-commercial use and can be obtained with its detailed documentation from…
High-quality total scattering data, a key tool for understanding atomic-scale structure in disordered materials, require stable instrumentation and access to high momentum transfers. This is now routine at dedicated synchrotron…
We demonstrate spatial mapping of the local and nano-scale structure of thin film objects using spatially resolved PDF analysis of synchrotron x-ray diffraction data. This is demonstrated in a lab-on-chip combinatorial array of sample spots…
A new approach is presented to obtain candidate structures from atomic pair distribution function (PDF) data in a highly automated way. It fetches, from web-based structural databases, all the structures meeting the experimenter's search…
An image plate (IP) detector coupled with high energy synchrotron radiation was used for atomic pair distribution function (PDF) analysis, with high probed momentum transfer \Qmax $\leq 28.5$ \RAA from crystalline materials. Materials with…