The structure stability and adhesion properties of two different orientated Zr(0001)-ZrC(100) and Zr(0001)-ZrC(110) interfaces are investigated by first-principles calculations. The Zr(0001)-ZrC(100) interface has lower interface energy (2.34 J/m²) and larger periodic distortion distance (16.6 Å) due to its lower interface atomic strain, which seems to be more stable than the Zr(0001)-ZrC(110) interface with higher interface energy (2.99 J/m²) and smaller periodic distortion distance (11.2 Å). The renascent electronic states imply the formation of new Zr-C bonds at both of these two interfaces, while the charge transfer at Zr(0001)-ZrC(110) interface is more significant than that of the Zr(0001)-ZrC(100) interface. As a return, the Zr(0001)-ZrC(110) interface exhibits a higher work of separation (W_sep) of 4.80 J/m² at the interface layer, comparing with that of 3.78 J/m² at the Zr(0001)-ZrC(100) interface layer. However, the fracture separation failure of these two interfaces always occurs at the first Zr layer in the Zr matrix side due its lowest W_sep of 3.18 J/m², which is further proven by the uniaxial tensile simulation. In addition, the Zr(0001)-ZrC(100) interface exhibits higher tensile fracture strength of 12.1 GPa, comparing with that of 10.3 GPa for the Zr(0001)-ZrC(110) interface.

通过第一性原理计算研究了两种不同取向的 Zr(0001)-ZrC(100) 和 Zr(0001)-ZrC(110) 界面的结构稳定性和粘附性能。Zr(0001)-ZrC(100) 界面由于其较低的界面原子应变而具有较低的界面能 (2.34 J/m ² ) 和较大的周期性畸变距离 (16.6 Å)，这似乎比 Zr(0001 )-ZrC(110) 界面具有更高的界面能 (2.99 J/m ²) 和更小的周期性畸变距离 (11.2 Å)。新生的电子态意味着在这两个界面都形成了新的 Zr-C 键，而 Zr(0001)-ZrC(110) 界面的电荷转移比 Zr(0001)-ZrC(100) 界面的电荷转移更显着。 ） 界面。作为回报，锆（0001）-ZrC（110）接口显示分离（较高的工作W¯¯_月4.80焦耳/米的）²在界面层中，与3.78焦耳/米的比较²在Zr的（0001 )-ZrC(100) 界面层。然而，这两个界面的断裂分离失败总是发生在 Zr 基体侧的第一个 Zr 层，因为其最低W _sep为 3.18 J/m ²，单轴拉伸模拟进一步证明了这一点。此外，Zr(0001)-ZrC(100) 界面的拉伸断裂强度为 12.1 GPa，而 Zr(0001)-ZrC(110) 界面的拉伸断裂强度为 10.3 GPa。