Questions tagged [x-ray-diffraction]

Questions about the information collection from the atomic structure of materials using x-rays.

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11 votes
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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 ...
uhoh's user avatar
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8 votes
0 answers
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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 ...
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7 votes
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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 ...
mykd's user avatar
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7 votes
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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 ...
mykd's user avatar
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3 votes
0 answers
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Obtaining RDF from provided structure factor

I have a test structure factor dataset from water O-O pairs and I am trying to get the $g_{OO}(r)$. ...
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3 votes
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How can I add the extra elements in the available CIF file for refinement?

I have prepared Lithium ferrite samples doped with Zinc, Titanium, and Manganese. After taking the XRD data I wanted to perform Rietveld refinement. But the problem is that I have cif data available ...
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2 votes
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How to generate pole figures from limited amounts of area detector X-ray diffraction from thin films (explain it like I'm five years old)

Historically powder X-ray diffraction was the go-to method for reconstructing crystal structure. X-ray sources were limited in intensity and emittance and so to collect data in a reasonable amount of ...
uhoh's user avatar
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