Project Details
Projekt
Determination of Structural Correlations in Amorphous Materials by Means of Synchrotron- and Neutron Scattering and Reverse Monte-Carlo-Simulations
Applicant
Professor Dr. Wolf-Christian Pilgrim
Subject Area
Physical Chemistry of Solids and Surfaces, Material Characterisation
Experimental Condensed Matter Physics
Synthesis and Properties of Functional Materials
Experimental Condensed Matter Physics
Synthesis and Properties of Functional Materials
Term
since 2019
Project identifier
Deutsche Forschungsgemeinschaft (DFG) - Project number 398143140
Main results during the first funding period were the successful further development of a Reverse Monte Carlo simulation program (RMC) for disordered molecular systems and new data reduction software for the correction of X-ray scattering data to absolute values. In connection with high-precision X-ray scattering data made accessible with these developments, but also with EXAFS data, the RMC provided first impressive structural results for one amorphous White Light Generator (WLG) and one macroscopic amorphous Second-Harmonics Generator (SHG) each synthesized in the research group. The limitation to only two systems so far is a consequence of the Corona pandemic on the one hand, but also of the misjudgment of the manpower needed for our research work in the first funding period.In the second funding period, the tools now available will be applied to additional organic and inorganic WLGs to identify structure-property relationships that can explain the limitation of this effect to just amorphous materials. Experimentally, the studies will also be more extended more to neutron scattering experiments to understand the correlations between the organic ligands.Recent results also suggest the existence of a sulfur network in the {Sn4S6}-WLGs, which could be interpreted as a vibrational network. Inelastic neutron scattering experiments will be performed to clarify this. So-called excess vibrational densities of states in amorphous systems are however well known for long (Bose peak). This question will be addressed here as well.
DFG Programme
Research Units
