硅单晶中空位团形成能的分子动力学模拟  

Molecular Dynamics Simulation on Formation Energy of Vacancy Cluster in Silicon Crystal

作　　者：王进[1,2] 关小军[1,2] 曾庆凯[1,2] 张向宇[1,2] 

机构地区：[1]山东大学材料液固结构演变与加工教育部重点实验室,济南250061 [2]山东大学材料科学与工程学院,济南250061

出　　处：《人工晶体学报》2013年第3期413-417,422,共6页Journal of Synthetic Crystals

基　　金：高等学校博士学科点专项科研基金(200804220021)

摘　　要：为了获得硅单晶中空位团的形成能以及有关因素的影响规律,采用分子动力学方法进行了模拟计算和分析,揭示了模型体系大小、空位团构型和空位数目对空位团形成能的影响规律和机理。结果表明:总体上,模型体系大小和空位团构型对空位团形成能的影响不大;3×3×3模型更适合于硅单晶空位形成能的计算和分析;当空位数目≤5时,最小空位团形成能随空位数目增大而线性增加;空位团形成能实质上主要取决于所需破坏的Si-Si键数目及键能。Molecular dynamics simulation was performed to obtain the formation energy of vacancy clusters in silicon crystal and learn relevant factors, in which the influence laws and their mechanisms of model system size, configuration of vacancy cluster and vacancy number on the formation energy of vacancy cluster were revealed. The results show that the size of model system and configuration of vacancy cluster have little effect on the formation energy of vacancy cluster in general ; the size of 3 × 3 × 3 model system is more suitable for the calculation and analysis of the formation energy; the minimum formation energy increases linearly as vacancy number increasing is less than 6; the formation energy of vacancy cluster in essence depends on the number of broken Si-Si bonds as well and energy.

关 键 词：硅单晶 形成能 空位团 分子动力学 

分 类 号：O77[理学—晶体学]