PANOSC - Photon and Neutron Science - Photon and Neutron Science
Partners:
ELI ERIC
ESS ERIC
European XFEL
Inelastic neutron scattering experiments and ab-initio calculations have been used to investigate the location-dependent response of defects in diamond, and doped diamond structures. Utilising the exact structural properties and nuclear positions based on the ab-initio calculations, their neutron scattering signals were analysed, and the origin of the diffraction peaks was identified, correlating them to individual system geometries. Their overall electronic properties were further analised, and certain device applications were discussed.
Jupyter Notebook and Python API were used for different steps of this project. Starting from usage of the available database to produce unique structures, to finally obtain their elastic and electronic properties with ASE platform-based simulation tools, and finally correlating expected outcome from suitable experiments (with certain beamline descriptions, as implemented with McStas in the present case). Suitable integration of different PaNOSC-based simulation components was efficiently done.
The overall goal of the project has been to correlate the appropriate ‘micro atomistic scenario’ among a manifold of possibilities to reproduce the observed ‘experimental macro features’. While the system-dependent results will have direct applications in materials science and engineering, a similar ”analysis protocol’’ would be highly useful for other users in general.
This use case suggests how similar integrated ”analysis protocol’’ can be effectively used for other PaNOSC or ExPaNDS partners and the scientific community in general.
Resources
Open Science project:
Publications:
- J. C. E, A. Hafner, T. Kluyver, M. Bertelsen, M. Upadhyay Kahaly, Z. Lecz, S. Nourbakhsh, A. P. Mancuso, and C. Fortmann-Grote, VINYL: The VIrtual Neutron and x-raY Laboratory and its applications, Proc. SPIE 11493, Advances in Computational Methods for X-Ray Optics V, 114930Z (21 August 2020)