Peeling is considered to be the main technical obstacle for coating applications. There are many factors that affect the peeling process of coatings. The interfacial properties of the coating and substrate play a crucial role in the peeling process. In this study, the work of adhesion (W_ad), interface energy (γ_i), and electronic structure of diamond (001)–Si(001) and Si(001)–Ti (0001) interface models have been investigated using first-principles calculations. The results indicate that the diamond (001)–Si(001) interface exhibits larger W_ad and smaller γ_i values when compared with the Si(001)–Ti (0001) interface. However, the W_ad of diamond–diamond, Si–Si, and Ti–Ti is 15.92, 4.92, and 3.84 J/m², respectively. When compared with the two interface models, the W_ad of Ti–Ti is the smallest, indicating that it will be the first to undergo deformation during the shear process. In addition, analysis of the charge density difference and density of states revealed that the interfacial Ti–Si bond is a covalent–metallic bond, which is much weaker than the Si–C bond (covalent bond), and therefore, the Si(001)–Ti (0001) structure is more inclined to delaminate.

剥皮被认为是涂料应用的主要技术障碍。有许多因素影响涂层的剥离过程。涂层和基材的界面特性在剥离过程中起着至关重要的作用。在这项研究中，粘附（W的工作_广告），界面能量（γ_我），和金刚石的电子结构（001）-Si（001）和Si（001）-Ti（0001）接口模型已经使用第一已经研究-原理计算。结果表明金刚石的（001）-Si（001）接口的展品W大_广告和较小的γ_我当与Si（001）-Ti（0001）接口比较的值。但是，金刚石-金刚石，Si-Si和Ti-Ti的W _ad为15.92、4.92和3.84 J / m ²， 分别。与两个界面模型相比，Ti–Ti的W _ad最小，表明它将是剪切过程中第一个变形的。此外，对电荷密度差和态密度的分析表明，界面Ti-Si键是共价-金属键，比Si-C键（共价键）弱得多，因此，Si（001 ）-Ti（0001）结构更倾向于分层。