Abstract Polycrystalline hcp Ti and Zr thin films were developed on single-crystal bcc-Mo (110) substrate using PVD method. XRD analysis suggests the preferred facet relation of (0001)hcp//(110)bcc. Sandwich supercell models were then constructed to evaluate the interface energy, adhesion strength and bonding nature from the first principles. The Burgers and Pitsch-Schrader orientation relation (OR) were predicted as the most energy-favored for the PVD Ti and Zr thin film interfaces on the Mo (110), respectively. Interface adhesion was predicted to be fairly strong for both interfaces. The d-d orbital interaction between Ti/Zr and Mo is found closely associated with the spatial redistribution of Bader valence charges. The resulting new bonds across the interfaces are rather delocalized, showing a mixed covalent and weak ionic bond character. These results strongly suggest that single-crystal Mo (110) is a promising substrate for developing high quality hcp Ti or Zr thin films through PVD.

中文翻译：

---

PVD在单晶bcc衬底上hcp薄膜涂层界面的结构和附着力：Ti/Mo和Zr/Mo

摘要 采用PVD方法在单晶bcc-Mo（110）衬底上开发了多晶hcp Ti和Zr薄膜。XRD 分析表明 (0001)hcp//(110)bcc 的优选面关系。然后构建三明治超胞模型以从第一原理评估界面能、粘附强度和结合性质。Burgers 和 Pitsch-Schrader 取向关系 (OR) 被预测为分别对 Mo (110) 上的 PVD ​​Ti 和 Zr 薄膜界面最有利。预计两种界面的界面粘附力都相当强。发现 Ti/Zr 和 Mo 之间的 dd 轨道相互作用与巴德价电荷的空间重新分布密切相关。由此产生的跨界面的新键相当离域，显示出混合共价键和弱离子键的特性。