The rate-limiting step in the thermal oxidation of silicon carbide

摘要：

Using first-principles density-functional calculations of the total energy, we performed a systematic study of the diffusion activation energies of O2 and CO in SiO2 and Si1-xCxO2. Our results suggest that the dense Si1-xCxO2 (e.g., Si2CO6) layer may play a critical role in the SiC thermal oxidation process. The out-diffusion of CO through SiO2 or Si2CO6 is the controlling step of the SiC thermal oxidation. Known experimental data are explained well by our results.

作者: Junjie Wang Litong Zhang Qingfeng Zeng Gérard L.Vignoles Laifei Cheng Alain Guette

作者单位: National Key Laboratory of Thermostructure Composite Materials, Northwestern Polytechnical Universit Laboratory for Thermostructural Composites, UMR 5801, CNRS-CEA-Snecma-Universite Bordeaux l, F-33600

会议类型: 国际会议

会议名称: The 5th International Conference of Molecular Simulations and Applied Informatics Technologies(第五届国际分子模拟与信息技术应用学术会议 ICMS&I)

会议地点: 武汉

会议语种:英文

页码: 224-227

在线出版日期: 2010-09-01（万方平台首次上网日期，不代表论文的发表时间）