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掺杂对ZrO_2中氧扩散行为影响的分子动力学模拟 被引量：2

A Molecular Dynamics Simulation of Dopant Influence on Oxygen Diffusion in Stabilized Zirconia
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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
作者 赵青 王森 Keith Refson
机构地区 辽宁科技大学高温材料与镁资源工程学院 Rutherford Appleton Laboratory
出处 《陶瓷学报》 CAS 北大核心 2013年第1期52-56,共5页 Journal of Ceramics
关键词 稳定ZrO2 分子动力学 氧扩散 stabilized zirconia molecular dynamics oxygen diffusion
分类号 TQ174.75 [化学工程—陶瓷工业]
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参考文献5

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共引文献12

同被引文献22

  • 1安胜利.氧化镁部分稳定氧化锆的相变与抗热震性能研究[J].包头钢铁学院学报,2003,22(4):305-309. 被引量：13
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陶瓷学报
2013年 第1期

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