ReaxFF reactive molecular dynamics study on oxidation behavior of 3C-SiC in H2O and O2

ZZ Chen and ZG Sun and XH Chen and YX Wu and XM Niu and YD Song, COMPUTATIONAL MATERIALS SCIENCE, 195, 110475 (2021).

DOI: 10.1016/j.commatsci.2021.110475

Simulations of the initial oxidation process of 3C-SiC involving different polar surfaces C (100), C(111),Si (100), and Si (111) exposed to H2O were studied by ReaxFF. The results show that SiC is gradually converted into silicon oxide and forms low-density carbon chains. The activation energy of the C face is lower than that of the Si face, which reflects lower oxidative stability. In addition, an oxidation reaction was carried out on a C (100) surface with different concentration ratios of H2O and O2. The results indicate the reaction rate of O2 is much higher than that of H2O, while the oxidation capacity of O2 is effectively improved with the addition of water. It is clearly observable that the addition of water leads to the porosity of the oxide layer and the separation of Si atoms.

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