| AVS 63rd International Symposium & Exhibition | |
| Electronic Materials and Photonics | Thursday Sessions |
| Session EM+AC+SS+TF-ThM |
| Session: | Radiation Detection Materials and Devices |
| Presenter: | Hepeng Ding, MIT |
| Authors: | H. Ding, MIT M. Demkowicz, MIT |
| Correspondent: | Click to Email |
Amorphous silicon oxycarbide (SiOC) is of great technological interest. To study its potential application as a radiation-resistant material, we present ab initio modeling investigations of unit displacement damage processes in it using density functional theory. We model 0.1 keV primary knock-on atoms (PKA) in SiO2, SiOC, and hydrogenated SiOC (SiOCH) with different hydrogen levels. We find that PKAs affect the carbon-clustering tendency in both SiOC and SiOCH. Our results also suggest that SiOCH is irradiation indifferent, i.e., upon PKA, the potential energy does not increase and there is no major structural change.
This work was funded by the DOE Office of Nuclear Energy, Nuclear Energy Enabling Technologies, Reactor Materials program, under contract No. DE-NE0000533. Computational support was provided by DOE-NERSC and DOE-OLCF.