Improved Mechanical Characterization of LiCoO2 Cathode Material by Ab-Initio Calculations Using Density Functional Theory

被引：0

作者：

Torii, Masato ^{[1
]}

Kawakami, Takashi ^{[1
,2
]}

Yamanaka, Shusuke ^{[1
]}

Okumura, Mitsutaka ^{[1
]}

机构：

[1] Osaka Univ, Grad Sch Sci, 1-1 Machikeneyama Cho, Toyonaka, Osaka 5600043, Japan

[2] RIKEN, Ctr Computat Sci, 7-1-26 Minatoshimaminami Cho Chuo Ku, Kobe, Hyogo 6500047, Japan

来源：

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN | 2023年 / 96卷 / 05期

关键词：

Lithium-ion battery; Ab-initio calculation; Mechanical property; GENERALIZED GRADIENT APPROXIMATION; ELASTIC-MODULUS; TRANSITION; OXIDE; ELECTROLYTE; BATTERIES;

D O I：

10.1246/bcsj.20230038

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In the application of density functional theory (DFT) cal-culations to LiCoO2 (LCO) cathode material of lithium -ion batteries, this study investigates the differences between the obtained values for lattice constants, elastic constants, and stress-strain curves using different calculation condition such as exchange-correlation energy functionals; additionally, it attempts to improve the accuracy of the mechanical character-ization of the DFT calculation. The results reveal that the adoption of Perdew-Wang (PW91) functional with dispersion corrections is better in the structural optimization of the DFT calculation for the LCO cathode compared with other calcu-lation conditions, such as the adoption of Perdew-Burke-Ernzerhof (PBE) and revised PBE for solids (PBE-solid), which have been used in previous studies. The high accuracy of the lattice constant calculations in the structural optimiza-tion using PW91 results in a relatively high evaluation accu-racy of the mechanical properties of these cathode materi-als. Additionally, a strong correlation between the lattice (or lattice volumes) and elastic constants is observed; evidently, a slight deviation in the lattice constants causes a relatively significant change in the elastic constants. In some of the calcu-lation results for stress-strain curves, differences in the elastic limits (elastic regions) dependent on the selected exchange -correlation functionals are clearly observed.

引用

页码：475 / 483

页数：9

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