Advertisement
Published in:
2016 | OriginalPaper | Chapter
ReaxFF Molecular Dynamics Simulation on Oxidation Behaviors of 3C-SiC: Uniaxial Strain Effect
Authors : Yu Sun, Yijun Liu, Fei Xu
Published in: TMS 2015 144th Annual Meeting & Exhibition
Publisher: Springer International Publishing
Activate our intelligent search to find suitable subject content or patents.
Select sections of text to find matching patents with Artificial Intelligence. powered by
Select sections of text to find additional relevant content using AI-assisted search. powered by
In the present work, the effect of uniaxial strain on oxidation behavior of nanoscale 3C-SiC has been studied by a reactive force field molecular dynamics (ReaxFF MD) simulation using the Si/C/H/O parameters previously described in [J. Phys. Chem. C 116 (2012) 16111–16121]. The strain values of 0.1 (uniaxial tensile) and -0.1 (uniaxial compressive) were applied during oxidation of SiC at 1000 K. Comparing with the unstrained structure, it shows that both of the tensile and compressive strain have enhanced the oxidation process, and the enhancement of tensile strain was more remarkable. By imposing strain to SiC slab, the generated amounts of CO and CO2 have been slightly raised as well.