Questions tagged [x-ray-diffraction]
Questions about the information collection from the atomic structure of materials using x-rays.
8
questions
4
votes
0answers
33 views
How to analyse structure factors calculated from a mixture of isotropic amorphous substrates
I am looking for a way to computationally analyse the interactions between two molecular species (as solute and solvent) in an isotropic mixture using X-ray scattering. Is there a guideline as to how ...
5
votes
0answers
37 views
How to calculate small and wide-angle X-ray scattering spectra for the hydration shell restricted by a distance radius criteria
My main aim is to extract the SWAXS spectra for the hydration shell surrounding a solvated molecule and I am unfamiliar with the idea of excluded solvent volume. I tried looking online but many ...
10
votes
2answers
108 views
Is there a free online repository where I can download X-ray diffraction (XRD) data?
It's as the title of the question states. To be specific, I'm wondering if there are any free online repositories where I can download (.csv or .txt. or .xsl) files for x-ray diffraction (XRD) data.
6
votes
0answers
43 views
How to reproduce 2D small-angle X-ray scattering (SAXS) interferogram of water via ab-initio MD methods?
I am trying to reproduce the 2D SAXS interference pattern of bulk water via ab-initio MD methods as shown in the figure below:
The main aim is to recreate figure (a) via averaging MD configurations ...
5
votes
0answers
29 views
Fitting of mesostructure diffraction peaks
I've got synchrotron X-ray powder diffraction data where nice mesostructure diffraction peaks are observed at a very low angles. Does anybody know how to gain relevant information from these data? ...
5
votes
1answer
59 views
Order of diffraction pattern confusion in XRD experiment
Somewhere I came across this phrase:
"expected diffraction angle for first order reflection."
With respect to XRD do I take this as a rule of thumb that the diffraction will always be a ...
10
votes
1answer
77 views
Pattern X-Ray Diffraction Fitting
Assuming I have an experimental powder XRD spectra and I have a number of computational structures without any knowledge of which is correct, how can I simulate the powder XRD spectra? Once I have ...
9
votes
0answers
71 views
Have FDTD methods made inroads into dynamical simulation of electron and/or X-ray scattering by crystals?
I'm afraid this question might be too basic or too naive or both, but here goes!
For optical diffraction by periodic nano-structures (gratings, semiconductor manufacturing metrology) the rigorous ...
