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Emergence of microstructure and oxygen diffusion in yttrium-stabilized cubic zirconia

机译：钇稳定立方氧化锆的微观结构和氧扩散的出现

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摘要

Large-scale molecular dynamics simulations have been used to study the microstructure in Y-doped ZrO_2. From simulations performed as a function of composition the dependence of microstructure on composition is quantified, showing how it is formed from two coexisting phases, and the transformation to the stabilized cubic form is observed at higher concentrations of yttrium and higher temperatures. The effect of composition and temperature on oxygen diffusion is also studied, showing strong correlations between microstructure and diffusion.
机译：大规模分子动力学模拟已用于研究Y掺杂ZrO_2的微观结构。从作为成分的函数进行的模拟中，可以量化微观结构对成分的依赖性，显示出微观结构是如何由两个共存相形成的，并且在较高的钇浓度和较高的温度下观察到了向稳定立方晶型的转变。还研究了组成和温度对氧扩散的影响，显示了微观结构与扩散之间的强相关性。

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  • 来源
    《Physical review》 |2018年第18期|184107.1-184107.9|共9页
  • 作者

    C. Yang; K. Trachenko; S. Hull; I. T. Todorov; M. T. Dove;

  • 作者单位

    School of Physics and Astronomy, Queen Mary University of London, Mile End Road, London, El 4NS, United Kingdom;

    School of Physics and Astronomy, Queen Mary University of London, Mile End Road, London, El 4NS, United Kingdom;

    ISIS Facility, Rutherford Appleton Laboratory, Chilton, Oxfordshire, OX11 0QX, United Kingdom;

    STFC Daresbury Laboratory, Warrington WA4 1EP, United Kingdom;

    School of Physics and Astronomy, Queen Mary University of London, Mile End Road, London, El 4NS, United Kingdom,School of Physical Science and Technology, Sichuan University, Chengdu 610065, People's Republic of China;

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