Ab Initio Study of Interfacial Structure Transformation of Amorphous Carbon Catalyzed by Ti, Cr, and W Transition Layers

被引：22

作者：

Li, Xiaowei ^{[1
,2
]}

Li, Lei ^{[1
]}

Zhang, Dong ^{[1
]}

Wang, Aiying ^{[1
]}

机构：

[1] Chinese Acad Sci, Key Lab Marine Mat & Related Technol, Key Lab Marine Mat & Protect Technol Zhejiang Pro, Ningbo Inst Mat Technol & Engn, Ningbo 315201, Zhejiang, Peoples R China

[2] Korea Inst Sci & Technol, Computat Sci Ctr, Seoul 136791, South Korea

来源：

ACS APPLIED MATERIALS & INTERFACES | 2017年 / 9卷 / 47期

基金：

中国国家自然科学基金; 国家重点研发计划; 新加坡国家研究基金会;

关键词：

graphitic transformation; interfacial structure; transition layer; amorphous carbon; ab initio calculation; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; FILMS; GRAPHENE;

D O I：

10.1021/acsami.7b12179

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

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.

引用

页码：41115 / 41119

页数：5

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