A molecular dynamics analysis of the effect of surface passivation on the adhesion, deformation behavior and structure stability of amorphous carbon ultrathin films

被引：3

作者：

Wang, Shengxi ^{[1
]}

Komvopoulos, Kyriakos ^{[1
]}

机构：

[1] Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA

来源：

MATERIALS LETTERS | 2021年 / 289卷

关键词：

Adhesion; Amorphous carbon; Deformation; Molecular dynamics; Restructuring; Simulation and modelling; Surface passivation; Thin films;

D O I：

10.1016/j.matlet.2021.129435

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Basic knowledge of the interfacial interactions, contact deformation, and structure changes in amorphous carbon (a-C) ultrathin films due to irreversible deformation is of critical importance to the protective effectiveness of these films. This paper presents a molecular dynamics (MD) analysis that reveals the role of surface passivation on the contact deformation and adhesion characteristics of ultrathin (<30 angstrom) a-C films possessing a layered structure consisting of intermixing, bulk, and surface layers. MD simulations reveal much higher interfacial adhesion, destabilization of the film structure resulting in partial sp(3)-to-sp(2) rehybridization, and film delamination in the intermixing layer for unpassivated compared to hydrogen-passivated diamond surfaces. The results of this study illuminate the adhesion and contact deformation behaviors of ultrathin a-C films with layered structures, which are impossible to track experimentally due to the extremely small spatiotemporal scales. (C) 2021 Elsevier B.V. All rights reserved.

引用

页数：4

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