Periodic Reporting for period 3 - MatMech (Live Tapings of Material Formation: Unravelling formation mechanisms in materials chemistry through Multimodal X-ray total scattering studies)
Berichtszeitraum: 2022-02-01 bis 2023-07-31
We have also developed new methods for Pair Distribution Function analysis, taking advantage of structure mining and Machine Learning methods. With the continued development of these methods, it will be possible to overcome a huge bottleneck in structural analysis, namely identifying a model for further data analysis. We expect this to have an impact not only in Pair Distribution Function analysis, but in scattering data analysis in general.
The project progress has been heavily affected by the COVID-19 pandemic, as most of our scheduled synchrotron beamtimes have been cancelled or postponed, which delays progress in all work packages. We expect to be able to do the planned experiments when travel restrictions ease but currently, the content of the work packages have been adjusted to be feasible under the current restraints. We have therefore focused more on development of data analysis methods than originally planned.
In the remaining part of the project, where synchrotron travel and in situ experiments will again be possible, we expect to do extensive studies of the formation of especially mixed metal oxides. While we have established that the ionic clusters present in solution affect the formation of simple binary oxides, we now want to move on to establish how doping or incorporation of a second and third metal in the structure takes place. With more complex experiments again becoming possible, we will furthermore be able to combine our total scattering experiments with more spectroscopy experiments.
We will also continue our work using data science methods for analysis of scattering data. In a collaboration with researchers from Department of Chemistry University of Copenhagen, we have recently started using e.g. interpretive Machine Learning in the analysis of X-ray scattering data.