Key Laboratory of Marine Materials and Related Technologies, Key Laboratory of Marine Materials and Protective Technologies of Zhejiang Province, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences , Ningbo 315201, P.R. China.
Computational Science Center, Korea Institute of Science and Technology , Seoul 136-791, Republic of Korea.
ACS Appl Mater Interfaces. 2017 Nov 29;9(47):41115-41119. doi: 10.1021/acsami.7b12179. Epub 2017 Nov 15.
Amorphous carbon (a-C) films composited with transition layers exhibit the desirable improvement of adhesion strength between films and substrate, but the further understanding on the interfacial structure transformation of a-C structure induced by transition layers is still lacked. In this paper, using ab initio calculations, we comparatively studied the interfacial structure between Ti, Cr, or W transition layers and a-C film from the atomic scale, and demonstrated that the addition of Ti, Cr, or W catalyzed the graphitic transformation of a-C structure at different levels, which provided the theoretical guidance for designing a multilayer nanocomposite film for renewed application.
非晶态碳(a-C)薄膜与过渡层复合后，表现出改善薄膜与基底之间附着力的理想效果，但对过渡层引起的 a-C 结构的界面结构转变的进一步理解仍有所欠缺。在本文中，我们通过从头算的方法，从原子尺度上比较研究了 Ti、Cr 或 W 过渡层与 a-C 薄膜之间的界面结构，并证实了 Ti、Cr 或 W 的添加在不同程度上促进了 a-C 结构的石墨化转变，这为设计用于更新应用的多层纳米复合薄膜提供了理论指导。
