Charged grain boundary transitions in ionic ceramics for energy applications
作者机构：School of Materials EngineeringPurdue UniversityWest LafayetteIN 47907USA
出 版 物：《npj Computational Materials》 (计算材料学（英文）)
年 卷 期：2019年第5卷第1期
页 面：947-958页
核心收录：
学科分类：081702[工学-化学工艺] 08[工学] 0817[工学-化学工程与技术]
主 题：ceramics grain transitions
摘 要：Surfaces and interfaces in ionic ceramics play a pivotal role in defining the transport limitations in many of the existing and emerging applications in energy-related systems such as fuel cells,rechargeable batteries,as well as advanced electronics such as those found in semiconducting,ferroelectric,and piezotronic ***,a variational framework has been developed to understand the effects of the intrinsic and extrinsic ionic species and point defects on the structural and electrochemical stability of grain boundaries in polycrystalline *** theory predicts the conditions for the interfacial electrochemical and structural stability and phase transitions of charged interfaces and quantifies the properties induced by the broad region of electrochemical influence in front of a grain boundary capable of spanning anywhere from a few angtroms to entire *** demonstrate the validity of this theory for Y_(x)Zr_(1−x)O_(2−x/2),cubic yttria stabilized zirconia.
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