The brittleness and relatively poor adhesion properties of CrN materials have been extensively addressed by developing Ni/CrN composites with a separate Ni phase. However, conditions at the Ni/CrN interfaces, which are the key features leading to the enhanced toughness, remain poorly understood. The present work addresses this issue by investigating the effect of interface orientation on adhesion strength and fracture toughness of Ni/CrN interfaces using first-principles calculations. To this end, we build seven Ni/CrN interface models, including Ni(100)/CrN(100), Ni(110)/CrN(110), Ni(110)/CrN(111), and Ni(111)/CrN(111), with different interface orientation and stacking orders. The results demonstrate that the interface orientation plays a predominant role in determining the mechanical properties of the Ni/CrN interfaces, while the effect of stacking order can be neglected. The Ni(111)/CrN(111) interface is demonstrated to provide the greatest adhesion strength, interfacial stability, and fracture toughness among the Ni/CrN interfaces considered, and is therefore the preferred orientation for Ni/CrN composite applications.

通过开发具有单独 Ni 相的 Ni/CrN 复合材料，已广泛解决了 CrN 材料的脆性和相对较差的粘附性能。然而，Ni/CrN 界面处的条件是导致韧性增强的关键特征，但仍知之甚少。目前的工作通过使用第一性原理计算研究界面取向对 Ni/CrN 界面的粘附强度和断裂韧性的影响来解决这个问题。为此，我们建立了七个 Ni/CrN 界面模型，包括 Ni(100)/CrN(100)、Ni(110)/CrN(110)、Ni(110)/CrN(111) 和 Ni(111)/ CrN(111)，具有不同的界面取向和堆积顺序。结果表明，界面取向在决定 Ni/CrN 界面的机械性能方面起主要作用，而堆叠顺序的影响可以忽略不计。在所考虑的 Ni/CrN 界面中，Ni(111)/CrN(111) 界面被证明提供最大的粘附强度、界面稳定性和断裂韧性，因此是 Ni/CrN 复合材料应用的首选方向。