Ferroelastic switching of doped zirconia: Modeling and understanding from first principles
Ferroelastic switching of doped zirconia: Modeling and understanding from first principles
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DOI：
10.1103/physrevb.90.144109
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发表时间：
2014-10-31
影响因子：
3.7
通讯作者：
Scheffler, Matthias
中科院分区：
文献类型：
--
作者：
Carbogno, Christian;Levi, Carlos G.;Scheffler, Matthias
材料在高温下的性能通常由复杂的热力学机制决定。最突出的例子之一是四方和立方氧化锆的稳定性，我们使用密度泛函理论对其进行研究。结果表明，四方相变立方相变的最小能量路径与迄今为止文献中讨论的路径显着不同。这提供了对氧化钇和二氧化钛共掺杂组合物性能的深入了解，这是最近提出的一种用于设计热障涂层的方法。
The properties of materials at high temperatures are often determined by complex thermodynamic mechanisms. One of the most prominent examples is the stabilization of tetragonal and cubic zirconia, which we investigate using density functional theory. The results show that the minimum energy path for the tetragonal-to-cubic phase transformation differs significantly from the paths discussed in the literature so far. This provides insight into the properties of compositions codoped with yttria and titania, an approach that has recently been proposed for the design of thermal barrier coatings.