CFGrote
commented
4 years ago hi roman,
----- Original Message ----- From: "Roman Shopa" notifications@github.com To: "eucall-software/simex_platform" simex_platform@noreply.github.com Cc: "Subscribed" subscribed@noreply.github.com Sent: Thursday, 14 November, 2019 12:24:30 Subject: [eucall-software/simex_platform] Diffraction of infinite lattice/large scale crystal (#176)
My question might be out of scope yet of high importance for the comparison x ray diffraction on nano- and large-scale objects. In Deliverable D4.5 report, there's a discussion on singFEL and CrystFEL outcomes for the case of nano-scaled Fe2O3 crystals if compared to obtained by simulation package mercury, but for the ideal infinite lattice (Figure 2 and Figure 3). I wonder whether it is possible to perform such simulation for a large periodic structure using SimEx.
no, only finite systems are currently supported (by available calculators). but new calculators will be appreciated.
Going further, is it even possible to extend the range of experiments within the framework to, say, non-linear phenomena, e.g. multi-photon excitation, parametric down-conversion or second harmonic generation? Such effects might require models for laser-plasma interactions.
The key problem here might be the limitation for Xraypack (demo-only XMDYN, as far as I see), hence it is impossible to include the impact of intense x rays on core electrons (which is essential since photon energies are above the electron binding energies). I guess Xraypack is indeed capable to model such phenomena.
yes, xraypac includes these effects . please get in touch with zoltan.jurek@desy.de to obtain the full version.
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rshopa
My question might be out of scope yet of high importance for the comparison x ray diffraction on nano- and large-scale objects. In Deliverable D4.5 report, there's a discussion on singFEL and CrystFEL outcomes for the case of nano-scaled Fe2O3 crystals if compared to obtained by simulation package mercury, but for the ideal infinite lattice (Figure 2 and Figure 3). I wonder whether it is possible to perform such simulation for a large periodic structure using SimEx.
Going further, is it even possible to extend the range of experiments within the framework to, say, non-linear phenomena, e.g. multi-photon excitation, parametric down-conversion or second harmonic generation? Such effects might require models for laser-plasma interactions.
The key problem here might be the limitation for Xraypac (demo-only XMDYN, as far as I see), hence it is impossible to include the impact of intense x rays on core electrons (which is essential since photon energies are above the electron binding energies). I guess Xraypack is indeed capable to model such phenomena.