A REACTIVE MOLECULAR DYNAMIC SIMULATION OF OXIDATION OF SILICON NANOPARTICLE

• 作 者: PengxiangSong[1]DongshengWen[2]JunYang[1]YullongDing[1]
• 机 构: Institute of Process Engineering, China Academy of Science, Beijing, China
• 出 处: 首届能源颗粒材料技术研讨会——《能源颗粒材料专业委员会》筹委会会议
• 发表日期: 2011年期

　　This study presents an atomic level of molecular dynamic simulation of oxidation of silicon nanoparticle in use of a reactive force field, ReaxFF.The oxidation was believed to proceed in the manner of evolution of silicon-oxygen bond configuration.In addition the oxygen exchange process was found and the activation energy of the process was estimated.