掺杂对ZrO_2中氧扩散行为影响的分子动力学模拟  

A Molecular Dynamics Simulation of Dopant Influence on Oxygen Diffusion in Stabilized Zirconia

作　　者：赵青[1] 王森[1] Keith Refson 

机构地区：[1]辽宁科技大学高温材料与镁资源工程学院,辽宁鞍山114051 [2]Rutherford Appleton Laboratory,Chilton,Didcot,Oxfordshire OX11 0QX,UK

出　　处：《陶瓷学报》2013年第1期52-56,共5页Journal of Ceramics

摘　　要：利用分子动力学软件MOLDY对MgO稳定ZrO2和CaO稳定ZrO2中氧的扩散进行了分子动力学模拟。结果表明,MgO稳定ZrO2和CaO稳定ZrO2中氧的扩散情况很相似,都由温度及MgO或CaO的掺杂量决定,当MgO或CaO的掺杂量适当时氧的扩散系数存在一个最大值;氧的扩散通过空位进行。Oxygen diffusion in MgO-stabilized zirconia and CaO-stabilized zirconia has been studied by molecular dynamics simulation with MOLDY software. The results illustrate that oxygen diffusion in MgO-stabilized zirconia and CaO-stabilized zirconia is very similar, which can be decided by the temperature and the doping amount of MgO or CaO. There is a maximum value of oxygen diffusion coefficient corresponding to a certain amount of MgO or CaO. The mechanism of oxygen diffusion is vacancy diffusion

关 键 词：稳定ZrO2 分子动力学 氧扩散 

分 类 号：TQ174.75[化学工程—陶瓷工业]