it was a great discussion [at the DPG] [...].
As mentioned I am a thin film grower so what I would expect to gain from XRD data is the following:
learn whether a sample grows well or not on a specific substrate and whether there are known often occurring defect phases (unwanted off-stoichiometry phases)
get an estimate of the out-of-plane lattice parameter to compare with my results (might also be interesting for theory calculations as experimental input parameter)
(thin film growers usually assume the in-plane parameters to match the substrate so that's less interesting unless one wants to write a paper and actually proof this to make sure the assumption is correct -> nice if possible to also store in-plane scans but low priority)
What type of data would be necessary:
on the sample:
film material
substrate material and orientation
growth method (e.g. MBE, PLD, ...)
details on growth (substrate temperature, chamber pressure (and composition if applicable e.g."grown under ozone atmosphere") and maybe a method specific detail like laser fluence for PLD) would be appreciated but are not necessary
meta data of scan:
x-ray tube cathode material (usually Cu but has to be included to make sure) or x-ray energy
monochromator/monochromatic: yes or no
machine manufacturer but include options "custom" and "synchrotron XRD"
detector type
known setup artifacts (I expect answers like "no" or "yes broad peak at ...°" or "yes glued on Si waver that might be visible", meaning in the latter case that the holder material is sufficient since I then can look up the expected peak positions myself, but of course if the uploader already specifies that that would be appreciated)
actual scan data:
measured intensity over 2theta and theta (also called omega sometimes), the data must be absorber corrected in cases where the absorber changes during the scan
if chi or phi change during the scan there should be an option for a chi and phi column (should not be the case for the basic out-of-plane scans that I am most interested in, but would be necessary to extend to the possibility to upload in-plane scans)
Dear Markus,
it was a great discussion [at the DPG] [...]. As mentioned I am a thin film grower so what I would expect to gain from XRD data is the following:
learn whether a sample grows well or not on a specific substrate and whether there are known often occurring defect phases (unwanted off-stoichiometry phases)
get an estimate of the out-of-plane lattice parameter to compare with my results (might also be interesting for theory calculations as experimental input parameter)
(thin film growers usually assume the in-plane parameters to match the substrate so that's less interesting unless one wants to write a paper and actually proof this to make sure the assumption is correct -> nice if possible to also store in-plane scans but low priority)
What type of data would be necessary: on the sample:
meta data of scan:
actual scan data:
[...]
Best, Rebecca