ABSTRACT

Good interface bonding is the basic prerequisite to achieve a high thermal conductivity of the composites. Clarifying the binding mechanism of Al/Mo₂C interface is of great significance for the scheme design of Al/Diamond interface regulated by Mo element. The atomic structure and electronic properties of Al(111)/Mo₂C(0001) interfaces and the influence of Mo doping on its adhesion work were studied by using the first principles method based on density functional theory. Eight interface configurations consisting of four possible stacking sites and two types of structures are considered. The consistency between our results and the previous experimental and theoretical results indicates that the calculation method and setting selection are indicated to study the interfaces present in this work. Adhesion work and interface energy analysis show that the bonding strength and interface stability of the Mo-termination interface are better than those of the C-termination interface, among which the Mo-fcc-Al interface is the best and the C-hcp-Al interface is the worst. The study of the electronic structure shows that the interaction between interface atoms forms a bond with metallic characteristics and Mo doping into Al matrix will weaken the bonding of Al/Mo₂C interface.

摘要

良好的界面粘合是实现复合材料高导热性的基本前提。阐明Al / Mo ₂ C界面的结合机理对Mo元素调控Al / Diamond界面的方案设计具有重要意义。Al（111）/ Mo ₂的原子结构和电子性质利用基于密度泛函理论的第一性原理方法研究了C（0001）界面和Mo掺杂对其黏附功的影响。考虑了由四个可能的堆叠位置和两种类型的结构组成的八个接口配置。我们的结果与先前的实验和理论结果之间的一致性表明，计算方法和设置选择适用于研究此项工作中存在的界面。粘接性能和界面能分析表明，Mo-端接界面的键合强度和界面稳定性优于C-端接界面，其中Mo-fcc-Al界面最好，C-hcp-Al界面是最糟糕的。₂ C接口。