Abstract
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.
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Sun, Y., Liu, Y., Xu, F. (2015). ReaxFF Molecular Dynamics Simulation on Oxidation Behaviors of 3C-SiC: Uniaxial Strain Effect. In: TMS 2015 144th Annual Meeting & Exhibition. Springer, Cham. https://doi.org/10.1007/978-3-319-48127-2_88
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DOI: https://doi.org/10.1007/978-3-319-48127-2_88
Publisher Name: Springer, Cham
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