Molecular Dynamics Study of Diffusion Behavior in Amorphous Silica with Hydroxyl Group

摘要：

　　Molecular dynamics simulations are performed to research the diffusion behavior of amorphous silica with hydroxyl group.Muliken analysis is employed for the determination of initial charge status of simulated systems with various hydroxyl contents.Modified BKS potentials for the interactions between introduced hydroxyl groups and other atoms,are adopted in the present molecular dynamics simulations.Short-range atomic arrangement and self diffusion coefficients of hydroxyl-doped amorphous silica systems are calculated and hereafter compared with those of pure amorphous silica.The calculation results suggest that the doped hydroxyl groups play an important role for the mobility of atoms within the system,which can be employed to the theoretical interpretation of the oxidation process of the ceramics such as silicon nitride.

关键词： Hydroxyl doping Molecular dynamics Diffusion behavior

作者: Fanwei Zhang Qiang Zhu Yuanfa Ding Yue Zhang Dahai Zhang Zongping Li

作者单位: School of Materials Science and Engineering,Beijing University of Aeronautics and Astronautics,Beiji National Key Laboratory of Advanced Functional Composite Materials,Aerospace Research Institute of M

会议类型: 国际会议

会议名称: The Fifth China International Conference on High-Performance Ceramics (第五届先进陶瓷国际研讨会(CICC-5))

会议地点: 长沙

会议语种:英文

页码: 1677-1679

在线出版日期: 2007-05-10（万方平台首次上网日期，不代表论文的发表时间）