Abstract
We carried out a theoretical investigation of the structural properties of annealed $\ensuremath{\alpha}\ensuremath{-}\mathrm{SiC}$ and $\ensuremath{\alpha}\ensuremath{-}\mathrm{S}\mathrm{i}\mathrm{C}:\mathrm{H}.$ The calculations were performed using the free volume Monte Carlo method combined with interatomic potentials. Our prototype nanoparticle contained as much as 85 000 atoms which allows for a superior statistical sampling of the material. The results show that C atoms segregate, forming small clusters embedded in an extensive Si network. Si atoms are mostly contained in a single extensive network and a few small clusters. Unprecedented detailed ring statistics analysis shows that C clusters do not form strictly C rings and that the introduction of H increases the occurrence of microvoids in the structure. Moreover, the incorporation of H slightly reduces the chemical order in the material and, to a larger extent, reduces the midrange structural order. Hydrogen also relaxes bonding stress around atoms in the network. The results are consistent with the available experimental data.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.