非晶SiO2团簇与单晶硅基底微观接触的分子动力学模拟  

Molecular Dynamics Simulation on Microscopic Contact of Amorphous SiO2 Clusters with Single Crystalline Silicon Substrate

作　　者：陈爱莲[1] 隆界龙 陈杨 CHEN Ailian;LONG Jielong;CHEN Yang(School of Mechanical Engineering,Changzhou University,Changzhou 213164,China;School of Materials Science and Engineering,Changzhou University,Changzhou 213164,China)

机构地区：[1]常州大学机械工程学院,江苏常州213164 [2]常州大学材料科学与工程学院,江苏常州213164

出　　处：《常州大学学报（自然科学版）》2020年第5期1-7,共7页Journal of Changzhou University：Natural Science Edition

基　　金：国家自然科学基金资助项目(51405038,51575058,51875052)。

摘　　要：通过分子动力学研究化学机械抛光过程中非晶SiO 2团簇与单晶硅的微观接触行为,采用Tersoff势函数模拟了SiO 2/Si之间的内部和表面交互作用。在考虑存在微观尺度黏着力及抛光垫的弹塑性变形的条件下,着重考察非晶SiO 2与单晶硅的微观接触与黏着分离过程。通过分析所得载荷-深度关系曲线,表明SiO 2团簇与单晶硅基体之间的微观接触中存在弹塑性变形。采用配位数(CN)和径向分布函数(RDF)分析单晶硅基底的相变过程,解释Si-I→Si-III→BCT5→Si-II的相变路径。进一步发现,微观接触中的相变区域随接触深度的增加而变大,但因非晶SiO 2中氧原子的影响使得相变区域的界限不清晰,且相变原子β-Si的数量占优。The microscopic contact behavior of amorphous SiO 2 cluster with crystal silicon substrate during in chemical mechanical polishing process was explored in terms of molecular dynamics simulation.The internal action of SiO 2 cluster and Si base and the interaction between SiO 2/Si were simulated by the Tersoff potential function.Considering the existence of micro-scale adhesion and the elastoplastic deformation of polishing pad,the adhesive contact and separation processes of amorphous SiO 2 and single crystalline silicon were dynamically simulated.The analysis results of the obtained force-depth curves suggested that the elastoplastic deformation occurred during the microscopic contact processes between SiO 2 cluster and Si substrate.The coordination number(CN)and radial distribution function(RDF)were also applied in analyzing the phase transition of the single crystalline silicon substrate.In the microscopic contact,the phase change region increased as the contact depth increased.However,the boundary of the phase transformation region was not clear,possibly resulting from the influence of oxygen atoms in SiO 2 clusters.Moreover,theβ-Si atom amounts were predominant in phase transformation.

关 键 词：分子动力学模拟 非晶氧化硅 单晶硅 相变 化学机械抛光 

分 类 号：TH117.3[机械工程—机械设计及理论]