SiC陶瓷与Zn界面结合特性的第一性原理研究

低温焊接SiC陶瓷是金属/陶瓷连接领域非常重要的研究方向,而与之相关的理论研究相对匮乏,同时,通过实验手段难以描述金属/陶瓷界面原子之间的相互作用。为研究低温Zn基钎料与SiC陶瓷的界面结合方式,采用第一性原理方法,计算了Zn(0001)和SiC(0001)的表面能,6种不同堆垛方式的Zn(0001)/SiC(0001)界面模型的分离功,并分析了其中最稳定两种模型的电荷密度图、电荷密度差分图和Mulliken布局。结果表明:Zn/SiC界面只形成了Zn-Si离子键,Si终端孔穴型界面的Zn-Si键结合强度高于C终端孔穴型。

A first principles study on the interface bonding properties of SiC ceramics and Zn

Low temperature welding of SiC ceramics is a very important research direction in the field of metal/ceramic bonding, but the related theoretical research is relatively scarce. At the same time, it is difficult to describe the interaction between metal/ceramic interface atoms by experimental means. In order to study the interface bonding mode between low temperature Zn base solder and SiC ceramics, the surface energies of Zn (0001) and SiC (0001) and the separation energies of 6 different stacking modes of Zn (0001)/SiC (0001) interface models were calculated by first-principles method. The charge density diagrams, charge density difference diagrams and Mulliken population of the two most stable models are analyzed. The results show that only Zn-Si ion bond is formed at the interface of Zn/SiC, and the bonding strength of Zn-Si bond at Si terminated hollow interface is higher than that at C terminated hollow interface.