Neutron diffraction from Boro-carbon for efficient structural analysis and defect detection
Nearly 120 IT professionals, scientists and managers from the Photon and Neutron (PaN) community attended the 2nd European PaN EOSC Symposium organised jointly by PaNOSC and ExPaNDS on 26th October 2021. The second part of the first session focused on a selection of use cases relating to some of the tools and services developed in the EOSC projects, for FAIR data catalogues, data analysis and simulation.
Here is the third use case. The presentation starts 1h04m35s in.
Neutron scattering is considered to be a complementary technique to electron microscopy which unveils detailed information on the defect structure in real space over tiny localised volumes in the specimen. Boron-doped diamond (BDD) is a conductive material and is considered as a potential candidate for electrode materials with large cell voltages. However, the exact role of Boron and its location within the crystal has not been investigated so far. Within the scope of this PaN user case, inelastic neutron scattering experiments and ab-initio calculations have been used to investigate the location-dependent response of defects in diamond, and BDD structures. Ab-initio tools from Atomistic Simulation Environment (ASE) has been used for obtaining structural and electronic properties, and relaxed nuclear positions. Based on these nuclear positions, neutron scattering is simulated with McStas code in a well-known experimental environment.
The origin of the diffraction peaks was identified, correlating them to individual system geometries. Our approach can correlate the appropriate ‘micro atomistic scenario’ among a manifold of possibilities to reproduce the observed ‘experimental macro features’.
Scientific topics: neutron diffraction, inelastic scattering
Keywords: McStas, simulation, inelastic neutron scattering, ab-initio, neutron scattering, neutron, neutron diffraction, defect detection, structural analysis, wp5-ExPaNDS
Resource type: video, slides
Target audience: PaN Community, scientists
Licence: Creative Commons Attribution 4.0