钇
微观结构
材料科学
立方氧化锆
扩散
氧气
立方晶系
凝聚态物理
冶金
热力学
陶瓷
氧化物
化学
物理
有机化学
作者
Chunlei Yang,Kostya Trachenko,S. Hull,IT Todorov,Martin T. Dove
出处
期刊:Physical review
日期:2018-05-29
卷期号:97 (18)
被引量:5
标识
DOI:10.1103/physrevb.97.184107
摘要
Large-scale molecular dynamics simulations have been used to study the microstructure in Y-doped ${\mathrm{ZrO}}_{2}$. 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.
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