金属与金属氧化物界面第一性原理计算研究方法及其应用

First principles computation methods and applications for metal/metal-oxide interfaces

主要结合作者多年的研究实践,简要而系统地介绍了第一性原理计算应用于金属与金属氧化物界面问题的研究思路和方法;并以金属基复合材料Cu/(Al2O3)p的内氧化原位制备为研究实例,介绍了第一性原理界面热力学与扩散动力学的结合,可以在界面层次上实现对材料微观结构形成和演变的预测,从而为材料的制备实践提供理论指导。

In view of our many years of experience, the first principles computation methods and procedures are briefly and systematically reviewed for the study of metal/metal-oxide interfaces. A combined first principles based thermodynamics and classical diffusion kinetics analysis is demonstrated to develop a fundamental understanding of the interface-level microstructure formation and evolution of Cu/（Al2O3）p composites during internal oxidation fabrication, which can guide experiments in promising directions.