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Structural Stability and Mechanical Property of LixCoO2 Calculated by First-Principles Method
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Ding SHEN1, 2, Laigui WANG2, Shuwei TANG1, Wen SUN1, Wei Dong1, Shaobin YANG1
Journal of the Chinese Ceramic Society | 2021, 49(6) : 1056 - 1064
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Journal of the Chinese Ceramic Society | 2021, 49(6): 1056-1064
Structural Stability and Mechanical Property of LixCoO2 Calculated by First-Principles Method
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Ding SHEN1, 2, Laigui WANG2, Shuwei TANG1, Wen SUN1, Wei Dong1, Shaobin YANG1
Affiliations
  • 1.College of Materials Science and Engineering, Liaoning Technical University, Fuxin 123000, Liaoning, China
  • 2.School of Mechanics and Engineering, Liaoning Technical University, Fuxin 123000, Liaoning, China

    • SHEN Ding (1982-), male, Ph.D., Associate Professor. E-mail:

About Author:

SHEN Ding (1982-), male, Ph.D., Associate Professor. E-mail:

Published: 2021-06-20 doi: 10.14062/j.issn.0454-5648.20200537
Outline
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The structure stability, electronic structure properties and mechanical properties of LixCoO2(0≤x≤1) as cathode material for lithium-ion battery were investigated by the first principles method based on density functional theory. The results show that the crystal structure of LixCoO2 changes from hexagonal structure to monoclinic P2/m structure as x = 0.5, and then changes to hexagonal structure as x = 0. The conduction band of LixCoO2 is partially filled and the valence band is completely filled with the de-intercalation of Li atom. As a result, the metal property and the electron conductivity of LixCoO2 both increase, and the spin polarization phenomenon appears. The Co—O bond in LixCoO2 is a covalent bond partially with an ionic bond. The ionic properties of Co—O bond weaken and the covalent properties increase with the de-intercalation of Li atom. The bulk modulus (B), shear modulus (G) and Young's modulus of LixCoO2 decrease with the de-intercalation of Li atom, while the Poisson ratio and the anisotropy index increase. The change of G/B value shows that LiCoO2 is brittle and then changes to ductile during de-intercalation process.

lithium cobaltite  /  structural stability  /  mechanical property  /  first-principles  /  lithium-ion battery
沈丁, 王来贵, 唐树伟, 孙闻, 董伟, 杨绍斌. LixCoO2(0≤x≤1)结构稳定性和力学性质的第一性原理计算. 硅酸盐学报, 2021 , 49 (6) : 1056 -1064 . DOI: 10.14062/j.issn.0454-5648.20200537
Ding SHEN, Laigui WANG, Shuwei TANG, Wen SUN, Wei Dong, Shaobin YANG. Structural Stability and Mechanical Property of LixCoO2 Calculated by First-Principles Method[J]. Journal of the Chinese Ceramic Society, 2021 , 49 (6) : 1056 -1064 . DOI: 10.14062/j.issn.0454-5648.20200537
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Year 2021 volume 49 Issue 6
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Article Info
doi: 10.14062/j.issn.0454-5648.20200537
  • Receive Date：2020-07-20
  • Online Date：2026-10-30
  • Published：2021-06-20
Article Data
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History
  • Received：2020-07-20
  • Revised：2020-09-21
Funding
Affiliations
    1.College of Materials Science and Engineering, Liaoning Technical University, Fuxin 123000, Liaoning, China
    2.School of Mechanics and Engineering, Liaoning Technical University, Fuxin 123000, Liaoning, China

Corresponding:

YANG Shaobin (1963-), male, Ph.D., Professor. E-mail:
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表12种不同金属材料的力学参数
科
Family		 属数
Number of
genus		 种数
Number of
species		 占总种数比例
Percentage of
total species (%)		 属
Genus		 种数
Number of
species		 占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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