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From: Allen H. <aj...@gm...> - 2023-03-03 04:56:45
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Hi Dominik! Thanks so much for this discussion/information regarding the package! This is great news! Yes, I had a feeling it was 2theta-omega, but wasn't sure on this... and you are of course correct it really only makes sense for epitaxial crystals to use radial scans (with the exception of the omega-rocking curve). Coming from the machine side, I'm used to using the machines only in angle space, not in Qspace - so it takes a bit of head scratching here and there to mentally go back and forth... I'm still learning from your examples here. A few q's... I need to make an InGaP for my current work, and I see the example for InP in the docs. I have in the past imported CIF's for say CuInSe2, and that worked out ok... but wasn't sure if I should ask about making a class like AlGaAs... there are a number of mixtures that are similar to the AlGaAs issue - are these difficult to create? I could stick to a common star-file ICDD file example of InGaP, but I wasn't sure if that was limiting for modelling purposes. [I'm hoping to start simple here so probably thinking about a new class is a bad idea to start with.] Lastly- an idea that might be cute... I'm tempted to try and draw lines ontop of the RSM diffraction spot presentation... one could probably show what a 2-theta-omega or omega or theta scan looked like at specific angles but represented in q-space as a line or even curved square for planar detectors... would this be farily easy to plot directly onto the same axes? I guess we'd have to generate the poins in q-space based on the scan parameters and then add them to the plot... Thanks so much for the excellent package! I'm enjoying learning from the examples and the mailing list here. Big cheers, -Allen Allen Hall aj...@gm... al...@al... (old:ah...@il...) On Sat, Feb 25, 2023 at 10:50 AM Dominik Kriegner < dom...@gm...> wrote: > Dear Allen, > > the simpack_xrd_InAs_fitting of course models a radial 2theta-omega scan. > The documentation examples ( > https://xrayutilities.sourceforge.io/simulations.html) also clearly > specify that all models are for crystal truncation rod analysis (and are > mostly tested for the symmetric 2theta-omega case). A pure 2theta scan > would make not so much sense for an epitaxial system. so pure 2Theta scans > can actually (somewhat limited) in xrayutilities only be simulated for > powder/textured samples. > > So actually all "XRD" simulation examples are basically what you look for. > I think the example file simpack_xrd_SiGe_superlattice.py could be > particularly interesting since it shows also how a slightly more complex > layer structure can be built. > > hope this helps > Dominik > |
