Abstract The addition of active elements is an excellent method to improve the wettability and interfacial bonding strength between Ag and ZrB2. To quantitatively evaluate the interfacial behavior and structure stability of Ag (1 1 1)/ZrB2 (0 0 0 1) interface, the role of Ti, Zr and Hf additions in the interfacial bonding strength and electronic properties was investigated comprehensively by first-principle calculations. The B-terminated ZrB2 (0 0 0 1) surface is more active than the Zr-terminated surface under the lower B chemical potential. For the Ag (1 1 1)/ZrB2 (0 0 0 1) interface, the interface with center-site presents the largest work of adhesion ( W a ) and the lowest interfacial energy for both Zr- and B-terminations. The Ti, Zr and Hf additions can greatly improve the W a for Ag/ZrB2 interface (especially with the B-termination) when the Ag atom in 1st layer of Ag slab is substituted by active elements. The calculation on the electronic structure shows that the ionic bonding across Ag/ZrB2 interface is further enhanced while adding the active elements due to the strong interactions between the active elements and the closest B atomics. These results provide crucial fundamental insights to enhance the wettability of Ag/ZrB2 system by the addition of active elements.

中文翻译：

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通过添加 Ti、Zr 和 Hf 提高 Ag/ZrB2 系统的润湿性：来自第一性原理计算的见解

摘要 添加活性元素是提高Ag与ZrB2之间的润湿性和界面结合强度的极好方法。为了定量评估 Ag (1 1 1)/ZrB2 (0 0 0 1) 界面的界面行为和结构稳定性，通过第一性原理综合研究了 Ti、Zr 和 Hf 添加对界面结合强度和电子性能的作用计算。在较低的 B 化学势下，B 端 ZrB2 (0 0 0 1) 表面比 Zr 端表面更具活性。对于 Ag (1 1 1)/ZrB2 (0 0 0 1) 界面，具有中心位置的界面呈现出最大的粘附功 (W a ) 和最低的 Zr 和 B 端界面能。蒂，当第一层 Ag 中的 Ag 原子被活性元素取代时，添加 Zr 和 Hf 可以大大提高 Ag/ZrB2 界面（尤其是 B 端）的 W a 。电子结构的计算表明，由于活性元素与最近的 B 原子之间的强相互作用，在添加活性元素的同时，Ag/ZrB2 界面上的离子键进一步增强。这些结果为通过添加活性元素增强 Ag/ZrB2 系统的润湿性提供了重要的基础见解。