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首页> 外文期刊>Journal of the European Ceramic Society >Atomistic modeling of dopant segregation in α-alumina ceramics: Coverage dependent energy of segregation and nominal dopant solubility
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Atomistic modeling of dopant segregation in α-alumina ceramics: Coverage dependent energy of segregation and nominal dopant solubility

机译：α-氧化铝陶瓷中掺杂物偏析的原子模型：依赖于覆盖度的偏析能和标称掺杂物溶解度

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摘要

Microstructural control is a key aspect in producing ceramics with tailored properties and is often achieved by using dopants in a rather empirical fashion. Atomic scale simulations could provide much needed insight but the long-standing challenge of linking simulation results on isolated grain boundaries to those measured in real ceramics needs to be resolved. Here a novel Monte-Carlo simulation method based on a microstructural model in combination with energies obtained from atomic scale energy minimization is presented. This approach allows, for the first time, the prediction of the nominal solubility of dopants (Y, La and Mg) in a ceramic purely from theory. Results compare well with segregation/precipitation data as a function of grain size, found in the literature. The method can therefore be used in developing experimental guidelines for the effective use of dopants in ceramic production, thus accelerating the development of novel materials required for innovative applications.
机译：微观结构控制是生产具有定制性能的陶瓷的关键方面，通常通过以相当经验的方式使用掺杂剂来实现。原子尺度的模拟可以提供非常需要的洞察力，但是将孤立的晶界上的模拟结果与在真实陶瓷中测量的结果联系起来的长期挑战需要解决。在这里，提出了一种新的基于微观结构模型的蒙特卡罗模拟方法，并结合了从原子尺度能量最小化获得的能量。这种方法首次允许纯粹从理论上预测掺杂剂（Y，La和Mg）在陶瓷中的标称溶解度。结果与文献中发现的偏析/沉淀数据作为晶粒尺寸的函数进行了比较。因此，该方法可用于开发实验指南，以有效地在陶瓷生产中使用掺杂剂，从而加快创新应用所需的新型材料的开发。

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