First principles studies of silicon as a negative electrode material for lithium-ion batteries

被引：54
|
作者：
Chevrier, V. L. [1 ,2 ]
Zwanziger, J. W. [2 ,3 ]
Dahn, J. R. [1 ,2 ]
机构：
[1] Dalhousie Univ, Dept Phys & Atmospher Sci, Halifax, NS B3H 3J5, Canada
[2] Dalhousie Univ, Inst Mat Res, Halifax, NS B3H 3J5, Canada
[3] Dalhousie Univ, Dept Chem, Halifax, NS B3H 3J5, Canada
来源：
CANADIAN JOURNAL OF PHYSICS | 2009年 / 87卷 / 06期
基金：
加拿大自然科学与工程研究理事会; 加拿大创新基金会;
关键词：
GENERALIZED GRADIENT APPROXIMATION; AB-INITIO; PHASE; PSEUDOPOTENTIALS; EXCHANGE;
D O I：
10.1139/P09-031
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
An investigation of Li-Si alloys using density functional theory is presented. Various calculation methods and pseudopotentials are analyzed to best reproduce the potential versus composition curve of a Li/LixSi electrochemical cell at high temperature using the experimentally observed Li-Si phases. Total energy calculations, structural optimizations, and bulk modulus estimations were completed for the Si, Li12Si7, Li7Si3, Li13Si4, Li15Si4, Li22Si5, and Li phases. The potential plateaus of the co-existing phase regions, obtained using the projector augmented wave (PAW) method, have an average absolute error of 31 mV with respect to experiment. The Li7Si3 and Li15Si4 compositions are discussed and the Li15Si4 phase is found
引用
收藏
页码：625 / 632
页数：8
相关论文
共 50 条
  • [1] Lithium-Silicon Compounds as Electrode Material for Lithium-Ion Batteries
    Uxa, Daniel
    Hueger, Erwin
    Doerrer, Lars
    Schmidt, Harald
    [J]. JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2020, 167 (13)
  • [2] Magnesium silicide as a negative electrode material for lithium-ion batteries
    Roberts, GA
    Cairns, EJ
    Reimer, JA
    [J]. JOURNAL OF POWER SOURCES, 2002, 110 (02) : 424 - 429
  • [3] Chemical vapor deposited silicon/graphite compound material as negative electrode for lithium-ion batteries
    Holzapfel, M
    Buqa, H
    Krumeich, F
    Novák, P
    Petrat, FM
    Veit, C
    [J]. ELECTROCHEMICAL AND SOLID STATE LETTERS, 2005, 8 (10) : A516 - A520
  • [4] High thermal conductivity negative electrode material for lithium-ion batteries
    Maleki, H
    Selman, JR
    Dinwiddie, RB
    Wang, H
    [J]. JOURNAL OF POWER SOURCES, 2001, 94 (01) : 26 - 35
  • [5] α-TiPO4 as a Negative Electrode Material for Lithium-Ion Batteries
    Luchinin, Nikita D.
    Aksyonov, Dmitry A.
    Morozov, Anatoly, V
    Ryazantsev, Sergey, V
    Nikitina, Victoria A.
    Abakumov, Artem M.
    Antipov, Evgeny, V
    Fedotov, Stanislav S.
    [J]. INORGANIC CHEMISTRY, 2021, 60 (16) : 12237 - 12246
  • [6] First-principles calculations and experimental studies of Sn-Zn alloys as negative electrode materials for lithium-ion batteries
    Ru Qiang
    Peng Wei
    Zhang Zhiwen
    Hu Shejun
    Li Yanling
    [J]. RARE METALS, 2011, 30 (02) : 160 - 165
  • [7] First-principles calculations and experimental studies of Sn-Zn alloys as negative electrode materials for lithium-ion batteries
    Qiang Ru
    Wei Peng
    Zhiwen Zhang
    Shejun Hu
    Yanling Li
    [J]. Rare Metals, 2011, 30 : 160 - 165
  • [8] First-principles calculations and experimental studies of Sn-Zn alloys as negative electrode materials for lithium-ion batteries
    RU Qiang
    [J]. Rare Metals, 2011, 30 (02) : 160 - 165
  • [9] Studies of LaSn3 as a Negative Electrode for Lithium-Ion Batteries
    Vaughey, J. T.
    Thackeray, M. M.
    Shin, D.
    Wolverton, C.
    [J]. JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2009, 156 (07) : A536 - A540
  • [10] Dilithium 2-aminoterephthalate as a negative electrode material for lithium-ion batteries
    Renault, Steven
    Oltean, Viorica Alina
    Ebadi, Mahsa
    Edstrom, Kristina
    Brandell, Daniel
    [J]. SOLID STATE IONICS, 2017, 307 : 1 - 5
12345