硬质合金界面的实验观测与第一性原理计算研究进展

随着计算材料科学的发展,通过第一性原理计算加快硬质合金材料的研发速度,降低研发成本逐渐成为备受关注的研究课题。主要介绍了近年来基于密度泛函理论的第一性原理计算与高分辨透射电子显微术、三维原子探针等实验观测在硬质合金界面研究方面的进展。首先从界面强度评估方法、第一性原理界面能计算方法、晶界结构的理论模型等方面,结合硬质合金常见晶界计算,系统地对第一性原理计算界面的基本方法进行总结。然后结合最近的几个研究实例,展示了第一性原理计算在硬质合金研发中发挥的重要作用。最后,通过分析国内外学者的研究成果,阐述了硬质合金第一性原理计算领域存在的不足,以及这一领域可能需要进一步开展的工作。

Progress in First-principles Calculations and Experimental Observations of the Interface in Cemented Carbides

With the development of computational materials science,using first-principles calculations to speed up the research and development (R&D)of cemented carbides and reduce the experimental costs become more and more important.In this paper,behavior of the interface in cemented carbides is discussed based on first-principles cal-culation,experimental observation,analysis through high-resolution transmission electron microscopy and 3D atomic probe etc.Firstly,the theoretical models of grain boundary,evaluation methods of interface energy and interface strength by using first-principles was summarized systematically.Several recent case studies are presented to show the important role of theoretical calculation in the cemented carbides.Finally,through analyzing the state of art on first-principles calculation on cemented carbides,several drawbacks are pointed out and topics needed further investigation are proposed.