ABSTRACT Adhesive energy and ultimate adhesive strength of layered TiN/Ti, TiN/ZrN, TiN/Ti/ZrN, and TiN/Zr/ZrN structures are studied by the density functional theory (DFT) and pseudopotentials methods. It has been shown that the TiN/ZrN adhesive depends on the structure of the interface. The maximal energy of adhesion corresponds to the case when titanium atoms of TiN are bound to nitrogen atoms of ZrN, and zirconium atoms of ZrN are bound to nitrogen atoms of TiN. Intercalation of metal layers (Ti or Zr) between TiN and ZrN increase the energy of adhesion; zirconium interlayers influence adhesion more successfully than interlayers of titanium. On example of the TiN/Ti system we studied how energy and force of adhesion depend on structures of the adhesive pairs. We showed that an amorphous coating has smaller values of adhesive energy and ultimate adhesive strength than a crystalline coating, and the roughness of the substrate surface can both improve and to worsen adhesion. Calculated values correlate with known experimental and theoretical data.

中文翻译：

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TiN/Ti、TiN/ZrN、TiN/Ti/ZrN 和 TiN/Zr/ZrN 层状系统中粘附的建模研究

摘要 通过密度泛函理论 (DFT) 和赝势方法研究了层状 TiN/Ti、TiN/ZrN、TiN/Ti/ZrN 和 TiN/Zr/ZrN 结构的粘合能和极限粘合强度。已经表明，TiN/ZrN 粘合剂取决于界面的结构。最大附着能对应于 TiN 的钛原子与 ZrN 的氮原子结合，ZrN 的锆原子与 TiN 的氮原子结合的情况。在 TiN 和 ZrN 之间插入金属层（Ti 或 Zr）会增加粘附能；锆夹层比钛夹层更有效地影响粘合。在 TiN/Ti 系统的示例中，我们研究了粘合的能量和力如何取决于粘合剂对的结构。我们表明，与结晶涂层相比，无定形涂层的粘合能和极限粘合强度值更小，并且基材表面的粗糙度可以改善和恶化粘合性。计算值与已知的实验和理论数据相关。