CAJ | 학술논문

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.
주요결합작자다년적연구실천,간요이계통지개소료제일성원리계산응용우금속여금속양화물계면문제적연구사로화방법;병이금속기복합재료Cu/(Al2O3)p적내양화원위제비위연구실례,개소료제일성원리계면열역학여확산동역학적결합,가이재계면층차상실현대재료미관결구형성화연변적예측,종이위재료적제비실천제공이론지도.
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 combinedfirst 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.