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The molecular rearrangements of most fluids under flow and deformation do not directly follow the macroscopic strain field. In this work, we describe a phenomenological method for characterizing such non-affine deformation via the…
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…
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}…
We show that the information gained in spectroscopic experiments regarding the number and distribution of atomic environments can be used as a valuable constraint in the refinement of the atomic-scale structures of nanostructured or…
Equations for the reduced structure function and atomic pair distribution function (PDF) of a textured polycrystalline sample are formulated in terms of the orientational distribution function (ODF) and the structure function from a single…
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…
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…
Symmetry-adapted distortion modes provide a natural way to describe distorted structures derived from higher-symmetry parent phases. Structural refinements using symmetry-mode amplitudes as fit variables have been used for at least 10 years…
Many crystalline materials show chemical short range order and relaxation of neighboring atoms. Local structural information can be obtained by analyzing the atomic pair distribution function (PDF) obtained from powder diffraction data. In…
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…
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…
Determination of crystal structures of nanocrystalline or amorphous compounds is a great challenge in solid states chemistry and physics. Pair distribution function (PDF) analysis of X-Ray or neutron total scattering data has proven to be a…
Understanding structure-property relationships is essential for advancing technologies based on thin films. X-ray pair distribution function (PDF) analysis can access relevant atomic structure details spanning local-, mid-, and long-range…
The atomic pair distribution function (PDF) for nano-particles has to be corrected with a shape factor, also known as form factor, in order to take size and shape effects into consideration. For most anisotropic shapes an analytical…
High angular resolution diffusion imaging data is the observed characteristic function for the local diffusion of water molecules in tissue. This data is used to infer structural information in brain imaging. Nonparametric scalar measures…
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…
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…
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…
Time-resolved X-ray scattering patterns from photoexcited molecules in solution are in many cases anisotropic at the ultrafast time scales accessible at X-ray Free Electron Lasers (XFELs). This anisotropy arises from the interaction of a…
A method is presented for finding anisotropic distribution functions for stellar systems with known, spherically symmetric, densities, which depends only on the two classical integrals of the energy and the magnitude of the angular…