Composition Dependence of Lithium Diffusion in Lithium Silicide: A Density Functional Theory Study

被引：35

作者：

Wang, Zhiguo ^{[1
]}

Su, Qiulei ^{[2
]}

Deng, Huiqiu ^{[2
]}

Fu, Yongqing ^{[3
]}

机构：

[1] Univ Elect Sci & Technol China, Sch Phys Elect, Chengdu 610054, Peoples R China

[2] Hunan Univ, Dept Appl Phys, Changsha 410082, Hunan, Peoples R China

[3] Northumbria Univ, Fac Engn & Environm, Dept Phys & Elect Engn, Newcastle Upon Tyne NE1 8ST, Tyne & Wear, England

来源：

CHEMELECTROCHEM | 2015年 / 2卷 / 09期

基金：

中国国家自然科学基金;

关键词：

ab initio calculations; composition dependence; density functional theory; diffusion; silicon lithiation; ION BATTERY ANODES; AB-INITIO; PHASE-TRANSITION; STRUCTURAL EVOLUTION; MOLECULAR-DYNAMICS; AMORPHOUS-SILICON; ENERGY-STORAGE; 1ST PRINCIPLES; SI; LI;

D O I：

10.1002/celc.201500201

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

The lithiation process of silicon was investigated by using ab initio molecular dynamics. Diffusion coefficients of Li in Li-Si alloys were calculated to be in the range between 2.08 x 10(-9) and 3.53 x 10(-7) cm(2) s(-1) at room temperature. The results showed that the Li mobility is strongly dependent on the composition of the LixSi alloys. The Li diffusivity in a LixSi alloy can be enhanced by two orders of magnitude when x is increased from 1.0 to 3.75, which can be explained by the instability of the Si network, owing to charge transfer from Li to Si.

引用

页码：1292 / 1297

页数：6

共 44 条

[1] Nanostructured Si(i-x)Gex for Tunable Thin Film Lithium-Ion Battery Anodes [J].

Abel, Paul R. ;

Chockla, Aaron M. ;

Lin, Yong-Mao ;

Holmberg, Vincent C. ;

Harris, Justin T. ;

Korgel, Brian A. ;

Heller, Adam ;

Mullins, C. Buddie .

ACS NANO, 2013, 7 (03) :2249-2257

[2] Real Space Mapping of Li-Ion Transport in Amorphous Si Anodes with Nanometer Resolution [J].

Balke, Nina ;

Jesse, Stephen ;

Kim, Yoongu ;

Adamczyk, Leslie ;

Tselev, Alexander ;

Ivanov, Ilia N. ;

Dudney, Nancy J. ;

Kalinin, Sergei V. .

NANO LETTERS, 2010, 10 (09) :3420-3425

[3] High-performance lithium battery anodes using silicon nanowires [J].

Chan, Candace K. ;

Peng, Hailin ;

Liu, Gao ;

McIlwrath, Kevin ;

Zhang, Xiao Feng ;

Huggins, Robert A. ;

Cui, Yi .

NATURE NANOTECHNOLOGY, 2008, 3 (01) :31-35

[4] First principles study of Li-Si crystalline phases: Charge transfer, electronic structure, and lattice vibrations [J].

Chevrier, V. L. ;

Zwanziger, J. W. ;

Dahn, J. R. .

JOURNAL OF ALLOYS AND COMPOUNDS, 2010, 496 (1-2) :25-36

[5] Real-Time Measurement of Stress and Damage Evolution during Initial Lithiation of Crystalline Silicon [J].

Chon, M. J. ;

Sethuraman, V. A. ;

McCormick, A. ;

Srinivasan, V. ;

Guduru, P. R. .

PHYSICAL REVIEW LETTERS, 2011, 107 (04)

[6] Surface effects on the structure and lithium behavior in lithiated silicon: A first principles study [J].

Chou, Chia-Yun ;

Hwang, Gyeong S. .

SURFACE SCIENCE, 2013, 612 :16-23

[7] MECHANISMS FOR LITHIUM INSERTION IN CARBONACEOUS MATERIALS [J].

DAHN, JR ;

ZHENG, T ;

LIU, YH ;

XUE, JS .

SCIENCE, 1995, 270 (5236) :590-593

[8] Determination of the diffusion coefficient of lithium ions in nano-Si [J].

Ding, N. ;

Xu, J. ;

Yao, Y. X. ;

Wegner, G. ;

Fang, X. ;

Chen, C. H. ;

Lieberwirth, I. .

SOLID STATE IONICS, 2009, 180 (2-3) :222-225

[9] In Situ Electrochemical Lithiation/Delithiation Observation of Individual Amorphous Si Nanorods [J].

Ghassemi, Hessam ;

Au, Ming ;

Chen, Ning ;

Heiden, Patricia A. ;

Yassar, Reza S. .

ACS NANO, 2011, 5 (10) :7805-7811

[10] Electronic Origin for the Phase Transition from Amorphous LixSi to Crystalline Li15Si4 [J].

Gu, Meng ;

Wang, Zhiguo ;

Connell, Justin G. ;

Perea, Daniel E. ;

Lauhon, Lincoln J. ;

Gao, Fei ;

Wang, Chongmin .

ACS NANO, 2013, 7 (07) :6303-6309

← 1 2 3 4 5 →