We analyze the early stage of the highly anisotropic silicon carbide oxidation behavior with reactive force field molecular dynamics simulations. The oxidation of a-, C,- m-, and Si-crystallographic faces is studied at typical industry-focused temperatures in the range from 900 to 1200 °C based on the time evolution of the oxidation mechanism. The oxide thicknesses and the growth rates are obtained from these simulation results. In addition, an investigation of the silicon and carbon emission is performed with respect to various orientations in order to support further development of macroscopic physical models that aim to predict initial silicon carbide oxidation.

中文翻译：

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ReaxFF反应分子动力学研究初始碳化硅氧化的取向依赖性

我们用反作用力场分子动力学模拟分析了高各向异性碳化硅氧化行为的早期阶段。根据氧化机理的时间演变，在900-1200°C的典型行业关注温度下研究了a，C，m和Si晶面的氧化。从这些模拟结果获得氧化物厚度和生长速率。另外，针对各种取向进行了硅和碳排放的研究，以支持旨在预测初始碳化硅氧化的宏观物理模型的进一步发展。