Ab initio calculation of the lithium-tin voltage profile

被引：275
作者：
Courtney, IA [1 ]
Tse, JS
Mao, O
Hafner, J
Dahn, JR
机构：
[1] Dalhousie Univ, Dept Phys, Halifax, NS B3H 3J5, Canada
[2] Natl Res Council Canada, Steacie Inst Mol Sci, Ottawa, ON K1A 0R6, Canada
[3] Vienna Tech Univ, Dept Theoret Phys, A-1040 Vienna, Austria
[4] Dalhousie Univ, Dept Chem, Halifax, NS B3H 3J5, Canada
来源：
PHYSICAL REVIEW B | 1998年 / 58卷 / 23期
关键词：
D O I：
10.1103/PhysRevB.58.15583
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
An ab initio pseudopotential plane-wave method was used to calculate the total energies for several structures (Sn, Li2Sn5, LiSn, Li7Sn3, Li5Sn3, Li13Sn5, Li7Sn2, and Li) of the lithium-tin phase diagram. This information was used to determine a theoretical electrochemical voltage profile, which compares well with experiment for x < 2.5 in LixSn. For x > 2.5, it was found that the equilibrium structures predicted by the phase diagram were not formed in the room-temperature electrochemical cell, which explains why the calculated results are less good there. Calculations of this type are useful for materials research in lithium-ion batteries. [S0163-1829(98)03048-3].
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收藏
页码：15583 / 15588
页数：6
相关论文
共 31 条
  • [1] Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides
    Aydinol, MK
    Kohan, AF
    Ceder, G
    Cho, K
    Joannopoulos, J
    [J]. PHYSICAL REVIEW B, 1997, 56 (03): : 1354 - 1365
  • [2] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS
    BLOCHL, PE
    JEPSEN, O
    ANDERSEN, OK
    [J]. PHYSICAL REVIEW B, 1994, 49 (23): : 16223 - 16233
  • [3] HISTORICAL DEVELOPMENT OF SECONDARY LITHIUM BATTERIES
    BRANDT, K
    [J]. SOLID STATE IONICS, 1994, 69 (3-4) : 173 - 183
  • [4] Electrochemical and in situ x-ray diffraction studies of the reaction of lithium with tin oxide composites
    Courtney, IA
    Dahn, JR
    [J]. JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 1997, 144 (06) : 2045 - 2052
  • [5] DAHN JR, IN PRESS SOLID STATE
  • [6] Average voltage, energy density, and specific energy of lithium-ion batteries - Calculation based on first principles
    Deiss, E
    Wokaun, A
    Barras, JL
    Daul, C
    Dufek, P
    [J]. JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 1997, 144 (11) : 3877 - 3881
  • [7] FRANK U, 1975, Z NATURFORSCH B, VB 30, P6
  • [8] FRANK U, 1975, Z NATURFORSCH B, VB 30, P1
  • [9] FRANK U, 1975, Z NATURFORSCH B, V30, P316
  • [10] USE OF GRADIENT-CORRECTED FUNCTIONALS IN TOTAL-ENERGY CALCULATIONS FOR SOLIDS
    GARCIA, A
    ELSASSER, C
    ZHU, J
    LOUIE, SG
    COHEN, ML
    [J]. PHYSICAL REVIEW B, 1992, 46 (15): : 9829 - 9832
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