熔融温度对DLC薄膜杂化状态影响的分子动力学研究  

The Effect of Melting Temperature on Hybridization State of DLC Film Based on the Molecular Dynamic Simulation

作　　者：罗宏博[1,2] 杨来东 连潇[1] 王建吉[1] 朱砚[3] LUO Hongbo;YANG Laidong;LIAN Xiao;WANG Jianji;ZHU Yan(School of Intelligent Manufacturing,Longdong University,Qingyang 745000 China;School of Mechanical and Precision Instrument Engineering,Xi’an University of Technology,Xi’an 710048,China;Beneficiation Plant of Jinchuan Group Co.Ltd.,Jinchang 737103,China)

机构地区：[1]陇东学院智能制造学院,庆阳745000 [2]西安理工大学机械与精密仪器工程学院,西安710048 [3]金川集团股份有限公司选矿厂,金昌737103

出　　处：《真空科学与技术学报》2024年第3期266-271,共6页Chinese Journal of Vacuum Science and Technology

基　　金：庆阳市科技计划青年基金项目(QY-STK-2022A-018);甘肃省重点研发计划项目(23YFNM0002)。

摘　　要：文章基于Tersoff势函数,采用分子动力学方法建立金刚石的分子模型,分析了不同熔融温度和冷却过程对原子键合结构,径向分布函数曲线和配位数的影响,从原子尺度阐明了DLC薄膜制备过程中原子形态杂化的形成机理。研究发现:DLC薄膜主要由C-sp3和C-sp2杂化相组成,当温度低于6000 K时,熔融和冷却基本不会使C-sp3杂化发生结构转变,薄膜的性能比较稳定。当温度高于7000 K时,熔融过程中有大量的C-sp3杂化原子转变为C-sp2和C-sp1,冷却和弛豫平衡会引起高能态C-sp3杂化原子转变为C-sp2,但C-sp1杂化的含量基本不变。熔融温度主要影响DLC薄膜制备过程中C-sp3和C-sp2相的百分比含量,当体系中C-sp2含量超过40%,薄膜的性能将趋向于石墨。In this paper,the molecular model of diamond was established based on the Tersoff potential function and molecular dynamics(MD)method.Through analyzing the atomic bonding structure,radial distribution function(RDF)curves,and the atoms’coordination number during different melting temperatures and cooling processes,the formation mechanism of atomic morphology hybridization during the preparation of diamond like carbon(DLC)films was revealed at the atomic scale.The results show that the DLC film is mainly composed of Csp3 and C-sp2 hybrid phases.When the temperature is lower than 6000 K,the melting and cooling process will not cause the structural transformation of the C-sp3 hybrid,and the properties of the films are relatively stable.When the temperature is higher than 7000 K,a large number of C-sp3 hybrid atoms are transformed to C-sp2 and C-sp1 during melting.In the cooling and relaxation equilibrium process,the high energy state C-sp3 hybrid atoms will be transformed to C-sp2,but the number of C-sp1 hybrid has little change.The melting temperature has a major effect on the percentage content of C-sp3 and C-sp2 phases during the preparation of DLC films.When the content of C-sp2 hybridization exceeds 40%in the system,the properties of the films tend to be graphitic.

关 键 词：分子动力学 熔融温度 径向分布函数 配位数 类金刚石 杂化 

分 类 号：TG156.21[金属学及工艺—热处理]