中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
First principles study of lithium insertion in bulk silicon

文献类型:期刊论文

作者Wan, WH ; Zhang, QF ; Cui, Y ; Wang, EG
刊名JOURNAL OF PHYSICS-CONDENSED MATTER
出版日期2010
卷号22期号:41
关键词INITIO MOLECULAR-DYNAMICS AB-INITIO ELECTRONIC-STRUCTURE CRYSTALLINE SILICON STRUCTURAL-CHANGES FREE-ENERGY DIFFUSION NANOWIRES ANODES BATTERIES
ISSN号0953-8984
通讯作者Wan, WH: Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China.
中文摘要Si is an important anode material for the next generation of Li ion batteries. Here the energetics and dynamics of Li atoms in bulk Si have been studied at different Li concentrations on the basis of first principles calculations. It is found that Li prefers to occupy an interstitial site as a shallow donor rather than a substitutional site. The most stable position is the tetrahedral (T(d)) site. The diffusion of a Li atom in the Si lattice is through a T(d)-Hex-T(d) trajectory, where the Hex site is the hexagonal transition site with an energy barrier of 0.58 eV. We have also systematically studied the local structural transition of a Li(x)Si alloy with x varying from 0 to 0.25. At low doping concentration (x = 0-0.125), Li atoms prefer to be separated from each other, resulting in a homogeneous doping distribution. Starting from x = 0.125, Li atoms tend to form clusters induced by a lattice distortion with frequent breaking and reforming of Si-Si bonds. When x >= 0.1875, Li atoms will break some Si-Si bonds permanently, which results in dangling bonds. These dangling bonds create negatively charged zones, which is the main driving force for Li atom clustering at high doping concentration.
收录类别SCI
资助信息CAS; NSFC; King Abdullah University of Science and Technology (KAUST) [KUS-11-001-12]
语种英语
公开日期2013-09-17
源URL[http://ir.iphy.ac.cn/handle/311004/38214]  
专题物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式
GB/T 7714
Wan, WH,Zhang, QF,Cui, Y,et al. First principles study of lithium insertion in bulk silicon[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2010,22(41).
APA Wan, WH,Zhang, QF,Cui, Y,&Wang, EG.(2010).First principles study of lithium insertion in bulk silicon.JOURNAL OF PHYSICS-CONDENSED MATTER,22(41).
MLA Wan, WH,et al."First principles study of lithium insertion in bulk silicon".JOURNAL OF PHYSICS-CONDENSED MATTER 22.41(2010).

入库方式: OAI收割

来源:物理研究所

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