A theoretical and experimental study of the lithiation of η′-Cu6Sn5 in a lithium-ion battery

被引:53
作者
Sharma, S [1 ]
Fransson, L
Sjöstedt, E
Nordström, L
Johansson, B
Edström, K
机构
[1] Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, SE-75121 Uppsala, Sweden
[2] Uppsala Univ, Dept Chem Mat, SE-75121 Uppsala, Sweden
[3] Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden
关键词
D O I
10.1149/1.1544634
中图分类号
O646 [电化学、电解、磁化学];
学科分类号
081704 ;
摘要
The mechanism of Li insertion in eta'-Cu6Sn5 to form Li2CuSn is discussed in detail, based on both theoretical calculations and experimental results. The mechanism is investigated by means of first principles calculations, with the full potential linearized augmented plane wave method, in combination with in situ X-ray diffraction experiments. The eta'-Cu6Sn5 structure, as well as its lithiated products, were optimized and the electronic charge density calculated in order to study the change in bond character on lithiation. The average insertion voltage of the eta'-Cu6Sn5-Li2CuSn transformation has been calculated to be 0.378 V, in good agreement with the experimental value. (C) 2003 The Electrochemical Society.
引用
收藏
页码:A330 / A334
页数:5
相关论文
共 17 条
  • [1] First principles calculation of electrode material for lithium intercalation batteries:: TiS2 and LiTi2S4 cubic spinel structures
    Benco, L
    Barras, JL
    Atanasov, M
    Daul, C
    Deiss, E
    [J]. JOURNAL OF SOLID STATE CHEMISTRY, 1999, 145 (02) : 503 - 510
  • [2] CALCULATION OF THE ELECTRIC-FIELD GRADIENT TENSOR FROM ENERGY-BAND STRUCTURES
    BLAHA, P
    SORANTIN, P
    AMBROSCH, C
    SCHWARZ, K
    [J]. HYPERFINE INTERACTIONS, 1989, 51 (1-4): : 917 - 923
  • [3] FULL-POTENTIAL, LINEARIZED AUGMENTED PLANE-WAVE PROGRAMS FOR CRYSTALLINE SYSTEMS
    BLAHA, P
    SCHWARZ, K
    SORANTIN, P
    TRICKEY, SB
    [J]. COMPUTER PHYSICS COMMUNICATIONS, 1990, 59 (02) : 399 - 415
  • [4] 1ST-PRINCIPLES CALCULATION OF THE ELECTRIC-FIELD GRADIENT OF LI3N
    BLAHA, P
    SCHWARZ, K
    HERZIG, P
    [J]. PHYSICAL REVIEW LETTERS, 1985, 54 (11) : 1192 - 1195
  • [5] Application of first-principles calculations to the design of rechargeable Li-batteries
    Ceder, G
    Aydinol, MK
    Kohan, AF
    [J]. COMPUTATIONAL MATERIALS SCIENCE, 1997, 8 (1-2) : 161 - 169
  • [6] Structural transformations in lithiated η′-Cu6Sn5 electrodes probed by in situ Mossbauer spectroscopy and X-ray diffraction
    Fransson, L
    Nordström, E
    Edström, K
    Häggström, L
    Vaughey, JT
    Thackeray, MM
    [J]. JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2002, 149 (06) : A736 - A742
  • [7] Phase transitions in lithiated Cu2Sb anodes for lithium batteries:: an in situ X-ray diffraction study
    Fransson, LML
    Vaughey, JT
    Benedek, R
    Edström, K
    Thomas, JO
    Thackeray, MM
    [J]. ELECTROCHEMISTRY COMMUNICATIONS, 2001, 3 (07) : 317 - 323
  • [8] Electrochemistry and in-situ X-ray diffraction of InSb in lithium batteries
    Johnson, CS
    Vaughey, JT
    Thackeray, MM
    Sarakonsri, T
    Hackney, SA
    Fransson, L
    Edström, K
    Thomas, JO
    [J]. ELECTROCHEMISTRY COMMUNICATIONS, 2000, 2 (08) : 595 - 600
  • [9] LixCu6Sn5 (0<x<13):: An intermetallic insertion electrode for rechargeable lithium batteries
    Kepler, KD
    Vaughey, JT
    Thackeray, MM
    [J]. ELECTROCHEMICAL AND SOLID STATE LETTERS, 1999, 2 (07) : 307 - 309
  • [10] In situ X-ray study of the electrochemical reaction of Li with η′-Cu6Sn5
    Larcher, D
    Beaulieu, LY
    MacNeil, DD
    Dahn, JR
    [J]. JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2000, 147 (05) : 1658 - 1662