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Structural order and clustering in annealedα−SiCandα−SiC:H
- Source :
- Physical Review B. 65
- Publication Year :
- 2002
- Publisher :
- American Physical Society (APS), 2002.
-
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.
Details
- ISSN :
- 10953795 and 01631829
- Volume :
- 65
- Database :
- OpenAIRE
- Journal :
- Physical Review B
- Accession number :
- edsair.doi...........a00c647275bf1bc00301115c46c160a4