摘要
利用分子动力学软件Moldy对CaO稳定ZrO_2(CSZ)中,Ca非均匀分布情况下氧的扩散行为进行了分子动力学模拟。结果表明,CSZ中氧扩散受控于Ca分布状态,存在氧通过Ca-Ca间隙扩散的情况。富钙区氧扩散系数高于低钙区;径向分布函数表明,在富钙区的Ca在平衡位置附近振幅增大,氧离子通过Ca-Ca间隙进行扩散的几率上升,促进了氧扩散。
Oxygen diffusion in CaO-stabilized zirconia with heterogeneous calcium distribution has been studied by molecular dynamic simulation with Moldy software. The results illustrate that oxygen diffusion in CSZ is controlled by calcium distribution, and oxygen can diffuse through Ca-Ca interval. Oxygen diffusion coefficient of a calcium-rich area is higher than that of a calcium-scarce. The radial distribution function shows that, in a calcium-rich area, the amplitude of calcium near an equilibrium position increases, so does the probability of oxygen diffusion through Ca-Ca interval, which promotes the diffusion of oxygen.
作者
王韬
韩露
王森
Keith Refson
WANG Tao;HAN Lu;WANG Sen;REFSON Keith(School of High Temperature Materials and Magnesite Resources Engineering,University of Science and Technology Liaoning,Anshan 114051,Liaoning,China;Rutherford Appleton Laboratory,Chilton,Didcot,Oxford shire OX11 0QX,UK)
出处
《陶瓷学报》
CAS
北大核心
2018年第5期592-595,共4页
Journal of Ceramics
基金
国家自然科学基金(51504133)
辽宁省科技厅项目(2017040465)
辽宁科技大学大学生创新计划.
关键词
分子动力学
氧扩散
径向分布函数
molecular dynamics
oxygen diffusion
radial distribution function
