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pkienzle / periodictable

Extensible periodic table for python
http://periodictable.readthedocs.org
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ENH: x-ray scattering factors up to 100keV #12

Open CJ-Wright opened 9 years ago

CJ-Wright commented 9 years ago

Would it be possible to get x-ray scattering factors up to 100 keV? I am doing high energy total scattering and it would be really useful.

pkienzle commented 9 years ago

That would require tables for f1,f2 going up to 100 keV, but the CXRO tables only go to 30 keV.

I'll look around a bit to see if I can find some. Let me know if you have some that I can redistribute.

On Thu, Jan 15, 2015 at 8:50 AM, Christopher J. Wright < notifications@github.com> wrote:

Would it be possible to get x-ray scattering factors up to 100 keV? I am doing high energy total scattering and it would be really useful.

— Reply to this email directly or view it on GitHub https://github.com/pkienzle/periodictable/issues/12.

CJ-Wright commented 9 years ago

I think xraylib and diffpy use an approximation from: D. Waasmaier, A. Kirfel, Acta Cryst. (1995). A51, 416-413 http://dx.doi.org/10.1107/S0108767394013292

Obtained from: https://github.com/diffpy/libdiffpy/blob/e6da708d28dc258c0787a2ccb95ae693e96ad38c/src/diffpy/srreal/scatteringfactordata.cpp

pkienzle commented 9 years ago

I haven't looked at the paper (no access), but I'm surprised sharp absorption edges can be adequately modeled with only five gaussians. This dataset does have the advantage that it provides scattering factors for different ionic configurations, rather than a single number for the atom.

There is also the RTAB database (http://starship.org/RTAB/RTAB.php) which is tabulated out to 10 MeV.

Either one should be fairly easy to incorporate, assuming the data is freely redistributable. Care to fork and implement?

On Thu, Jan 15, 2015 at 3:35 PM, Christopher J. Wright < notifications@github.com> wrote:

I think xraylib and diffpy use an approximation from: D. Waasmaier, A. Kirfel, Acta Cryst. (1995). A51, 416-413 http://dx.doi.org/10.1107/S0108767394013292

Obtained from: https://github.com/diffpy/libdiffpy/blob/e6da708d28dc258c0787a2ccb95ae693e96ad38c/src/diffpy/srreal/scatteringfactordata.cpp

— Reply to this email directly or view it on GitHub https://github.com/pkienzle/periodictable/issues/12#issuecomment-70156696 .

CJ-Wright commented 6 years ago

Also there is xraylib which does have high energy x-ray tables

PetMetz commented 2 years ago

Has there been any further plan to add X-ray scattering data for energies in the 30+ keV range? At least up to 120 keV?