| 类金刚石薄膜力学特性的分子动力学模拟 |
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| 引用本文： | 权伟龙,李红轩,吉利,赵飞,杜雯,周惠娣,陈建敏.类金刚石薄膜力学特性的分子动力学模拟[J].物理学报,2010,59(8):5687-5691. |
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| 作者姓名： | 权伟龙 李红轩 吉利 赵飞 杜雯 周惠娣 陈建敏 |
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| 作者单位： | (1)中国科学院兰州化学物理研究所固体润滑国家重点实验室,兰州 730000; (2)中国科学院兰州化学物理研究所固体润滑国家重点实验室,兰州 730000; 兰州交通大学数理与软件工程学院,兰州 730070 |
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| 基金项目： | 国家自然科学基金(批准号:50705093, 50575217),国家自然科学基金创新研究群体基金(批准号:50421502),国家重点基础研究发展计划(批准号:2007 CB607601)资助的课题. |
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| 摘 要： | 基于Brenner的REBO势函数,利用分子动力学方法模拟了含氢量不同的类金刚石薄膜的纳米压痕过程,依据得到的加载卸载曲线,计算了薄膜的刚度、硬度以及弹性模量.结果表明:类金刚石薄膜的硬度由氢含量和sp3键含量两个因素共同决定;当薄膜中氢含量小于39% 时,薄膜硬度主要取决于sp3键含量,sp3键越多,硬度越高;当薄膜中氢含量达到52%,薄膜硬度则显著下降,此时氢的作用占据主导地位.
关键词：
类金刚石薄膜
分子动力学模拟
纳米压痕
硬度
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| 关 键 词： | 类金刚石薄膜 分子动力学模拟 纳米压痕 硬度 |
| 收稿时间： | 2009-11-09 |
Molecular dynamical simulation on the mechanical property of hydrogenated diamond-like carbon films |
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| Quan Wei-Long,Li Hong-Xuan,Ji Li,Zhao Fei,Du Wen,Zhou Hui-Di,Chen Jian-Min.Molecular dynamical simulation on the mechanical property of hydrogenated diamond-like carbon films[J].Acta Physica Sinica,2010,59(8):5687-5691. |
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| Authors: | Quan Wei-Long Li Hong-Xuan Ji Li Zhao Fei Du Wen Zhou Hui-Di Chen Jian-Min |
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| Institution: | State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000, China; School of Mathematics, Physics and Software Engineering, Lanzhou Jiaotong University, Lanzhou 730070, China;State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000, China;State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000, China;State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000, China;State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000, China;State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000, China;State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000, China |
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| Abstract: | The mechanical property of diamond-like carbon films with different hydrogen concentration is studied using molecular dynamical simulation based on REBO potential energy functions. The stiffness, hardness, and elastic modulus of the films are calculated from the load-unload curve. It is shown that both of the fraction of sp3 carbon and the concentration of H in the films have strong influence on the film hardness. When H concentration in the film is lower than 39%, the hardness is mainly determined by sp3 carbon, when H concentration further increases, the hardness decreases greatly despite the increase of the sp3 fraction. |
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| Keywords: | diamond-like carbon reaction dynamical simulation nano-indentation hardness |
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