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].
引用
收藏
页码：15583 / 15588
页数：6
相关论文
共 50 条
  • [21] Thermodynamic assessment of the Li-Sn (Lithium-Tin) system
    Yin, FC
    Su, XP
    Li, Z
    Wang, JH
    JOURNAL OF ALLOYS AND COMPOUNDS, 2005, 393 (1-2) : 105 - 108
  • [22] Ab initio calculation of the ground and first excited states of the lithium dimer
    Qi, JianJun
    Bai, YuYao
    Guo, QianQian
    Han, Yong-Chang
    Shundalau, Maksim B.
    COMMUNICATIONS IN THEORETICAL PHYSICS, 2021, 73 (12)
  • [23] Ab initio calculation of dissociative hydrogen absorption on lithium oxide surfaces
    J Nucl Mater, (250):
  • [24] Ab initio calculation of the ground and first excited states of the lithium dimer
    Jian Jun Qi
    Yu Yao Bai
    Qian Qian Guo
    Yong-Chang Han
    Maksim B Shundalau
    CommunicationsinTheoreticalPhysics, 2021, 73 (12) : 133 - 140
  • [25] Ab initio calculation of pressure-induced phase transition of TiN polytypes
    Gu Xiong
    Gao Shang-Peng
    ACTA PHYSICA SINICA, 2011, 60 (05)
  • [26] LIQUID-VAPOR EQUILIBRIA AND THERMODYNAMICS OF LITHIUM-TIN SYSTEM
    FISCHER, AK
    JOHNSON, SA
    JOURNAL OF CHEMICAL AND ENGINEERING DATA, 1972, 17 (03): : 280 - &
  • [27] HYDROGEN SOLUBILITY IN THE LIQUID ALLOYS LITHIUM-INDIUM, LITHIUM-LEAD, AND LITHIUM-TIN
    SCHUMACHER, R
    WEISS, A
    BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1990, 94 (06): : 684 - 691
  • [28] Investigation of lithiation/delithiation mechanism in lithium-tin alloys for anode materials
    Hou Xian-Hua
    Hu She-Jun
    Li Wei-Shan
    Zhao Ling-Zhi
    Yu Hong-Wen
    Tan Chun-Lin
    ACTA PHYSICA SINICA, 2008, 57 (04) : 2374 - 2379
  • [29] REACTIONS OF LITHIUM-TIN ALLOYS WITH LOW-MELTING CHLORIDE ELECTROLYTES
    MORACHEVSKII, AG
    BULATOVA, VF
    DEMIDOV, AI
    SOVIET ELECTROCHEMISTRY, 1976, 12 (08): : 1213 - 1214
  • [30] Moderate tritium properties in lithium-tin alloy as a liquid breeder/coolant
    Kang, Y
    Terai, T
    FUSION ENGINEERING AND DESIGN, 2006, 81 (1-7) : 519 - 523
12345