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
1 answer
203 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 ...
Tristan Maxson's user avatar
11 votes
0 answers
126 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 ...
uhoh's user avatar
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10 votes
2 answers
3k 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.
jboy's user avatar
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8 votes
0 answers
244 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 ...
mykd's user avatar
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7 votes
0 answers
160 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 ...
mykd's user avatar
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7 votes
0 answers
66 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 ...
mykd's user avatar
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6 votes
1 answer
484 views

How are the simulated powder diffraction patterns calculated in CCDC Mercury?

From my understanding, programs like CCDC Mercury and VESTA are able to extract some information from imported .CIF files of molecules but then complete calculations to output a simulated X-ray ...
John's user avatar
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5 votes
1 answer
103 views

How easy is it to distinguish water from ions in xray crystallography?

I'm interested in bound ions in protein xray crystal structures. Of course a lot of structures include biologically significant ions, such as Mg2+ in the active site of an enzyme. But a lot of ...
Alex I's user avatar
  • 1,038
5 votes
1 answer
44 views

Navigating through the various ceramic characterisation techniques?

We synthesis a lot of ceramic catalysts. For a long time now, we are facing problems in accurately and efficiently characterising the synthesized powders. We have identified the main problems as ...
bewulf's user avatar
  • 59
5 votes
1 answer
4k 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 ...
user586228's user avatar
5 votes
0 answers
34 views

Fitting of mesostructure diffraction peaks [closed]

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? ...
gryphys's user avatar
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3 votes
1 answer
285 views

1T phase MoS2 CIF File

The peak shift for XRD of the 1T and 2H phases of $\ce{MoS2}$ differs by a few degrees (just below 10 degrees for 1T, 14 degrees for 2H). In Rietveld Refinement, a standard CIF file can be used for ...
user4740's user avatar
3 votes
2 answers
278 views

How to quantify the lattice distortion from XRD?

In real crystals, the atoms may not always sit at their ideal lattice sites. How to quantify this lattice distortion? Based on my understanding from X-ray diffraction books, the Radial Distribution ...
Sufyan's user avatar
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3 votes
0 answers
33 views

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 $g_{OO}(r)$. ...
mykd's user avatar
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3 votes
0 answers
32 views

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 ...
Raj Roshan's user avatar
2 votes
0 answers
40 views

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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