An interatomic potential for the Li-Co-O ternary system

Lee, Eunkoo; Lee, Kwang-Ryeol; Lee, Byeong-Joo

doi:10.1016/j.commatsci.2017.10.010

Cited by 19 publications

(16 citation statements)

References 64 publications

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“…(a) Calculated self-diffusion coefficients of Li along a – b plane according to the present atomic mobilities, compared with the experimental data, ,− (b) fitted ratio k , i.e., logD Li self‑ab / logD Li self‑c , as a function of composition according to the values (denoted in solid circles) evaluated by ref and calculated self-diffusion coefficients of Li along the c axis as a function of temperature and compositions according to the present atomic mobilities (c) with Parameter set 1 and (d) Parameter set 2.…”

Section: Resultsmentioning

confidence: 99%

“…As shown in Supporting Information, the number of intrinsic or self-diffusion coefficients assessed in the literature is not as large as that of the chemical diffusion coefficients. The typical approaches for determination of intrinsic or self-diffusion coefficients include NMR measurements, μSR (muon-spin relaxation) method, first-principles calculation, and molecular dynamic simulation . The data of self-diffusion coefficients of Li directly measured by NMR and μSR methods and those calculated by first-principles method and molecular dynamic simulation at atomic scale coincide well with each other and were thus used for the assessment of atomic mobility descriptions.…”

Section: Literature Review Of Various Diffusion Coefficients Of LImentioning

confidence: 99%

“…The typical approaches for determination of intrinsic or self-diffusion coefficients include NMR measurements, μSR (muon-spin relaxation) method, first-principles calculation, and molecular dynamic simulation . The data of self-diffusion coefficients of Li directly measured by NMR and μSR methods and those calculated by first-principles method and molecular dynamic simulation at atomic scale coincide well with each other and were thus used for the assessment of atomic mobility descriptions. Moreover, some experimental data of self-diffusion coefficients were evaluated by the relation between the chemical and self-diffusion coefficients based on the electrochemical measurements in the literature. ,, However, they were not used in this work considering the relatively large discrepancies among different sets of chemical diffusion coefficients.…”

Section: Literature Review Of Various Diffusion Coefficients Of LImentioning

confidence: 99%

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Anisotropic Atomic Mobilities of Layer-Structured O3 Li_xCoO₂ Cathodes and Their Applications in Optimization of Battery Performance

Xing

Zhang

2020

J. Phys. Chem. C

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In this paper, the concept of anisotropic atomic mobility is first developed in the framework of CALPHAD approach, and atomic mobility descriptions of Li ions in the layered O3 Li x CoO 2 are then assessed based on the experimental self/ tracer diffusion coefficients available in the literature. After that, the chemical diffusion coefficients as a function of compositions and crystal orientations are model predicted and utilized to validate the available experimental/theoretical data with large discrepancies. The result indicates that the ratio of D Li self-ab /D Li self-c should be on the order of 100. Moreover, the analytical modeling of phase transition from O3 to O3′ phase under different charging currents and crystal anisotropies is performed, from which the quantitative atomic mobility−anisotropy−charging current relationships are established. Finally, the battery performance during the charging process is optimized in terms of kinetic requirements, and the optimal charging current (7.5−12.5 mA) and anisotropy orientation angle (close to 0) range corresponding to the preferred battery performance is designed. It is anticipated that this work may serve as a general guide to optimize the battery performance of cathodes during the charging process in Li battery in terms of diffusion kinetics.

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Section: Resultsmentioning

confidence: 99%

Section: Literature Review Of Various Diffusion Coefficients Of LImentioning

confidence: 99%

Section: Literature Review Of Various Diffusion Coefficients Of LImentioning

confidence: 99%

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Anisotropic Atomic Mobilities of Layer-Structured O3 Li_xCoO₂ Cathodes and Their Applications in Optimization of Battery Performance

Xing

Zhang

2020

J. Phys. Chem. C

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“…In one, the Li ion directly hops from one octahedral site to the next through the center of the oxygen dumbbell, called oxygen dumbbell hopping (ODH). In the other, Li ion first hops from one octahedral site to a transition state tetrahedral site and then hops to the next octahedral site, called tetrahedral site hopping (TSH) [30,55,56]. Previous studies have reported the effect owing to the type of TM ions and their valence states (Ni 2+ , Ni 3+ , Co 3+ , and Mn 4+ ) [29,30].…”

Section: Effect Of Ni 2+ On Li-ion Diffusionmentioning

confidence: 99%

Effect of Ni2+ on Lithium-Ion Diffusion in Layered LiNi1−x−yMnxCoyO2 Materials

Yuan-yuan

Huang

et al. 2021

Crystals

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LiNi1−x−yMnxCoyO2 materials are a typical class of layered cathode materials with excellent electrochemical performance in lithium-ion batteries. Molecular dynamics simulations are performed for LiNi1−x−yMnxCoyO2 materials with different transition metal ratios. The Li/Ni exchange ratio, ratio of anti-site Ni2+ to total Ni2+, and diffusion coefficient of Li ions in these materials are calculated. The results show that the Li-ion diffusion coefficient strongly depends on the ratio of anti-site Ni2+ to total Ni2+ because their variation tendencies are similar. In addition, the local coordination structure of the Li/Ni anti-site is analyzed.

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“…Computational studies have predicted many important physical properties relating the ionic diffusion, including activation barriers for site hopping, ,, diffusion pathways, vacancy formation energies, , tracer diffusion coefficients from the mean square displacement, and the thermodynamic factor from the fluctuation of the number of particles . In particular, the tracer diffusion coefficient is directly related to the mean square displacements obtained in molecular dynamics (MD) simulations, − making the D * an ideal parameter for comparing with calculations.…”

Section: Introductionmentioning

confidence: 99%

Tracer Diffusion Coefficients of Li Ions in Li_xMn₂O₄ Thin Films Observed by Isotope Exchange Secondary Ion Mass Spectrometry

et al. 2020

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Tracer diffusion coefficients D* of lithium ions in Li x Mn2O4 (0.2 < x < 1) thin films were measured as a function of the composition x by using secondary ion mass spectrometry. For this purpose, a new “step-isotope-exchange method” was developed to observe the time dependence of the 6Li isotope concentration ratio in the Li x Mn2O4 film which is in contact with a 6Li-enriched electrolyte to exchange Li+ ions. A steep decrease in D* depending on the Li composition was observed for Li x Mn2O4, with D* = 8 × 10–13 cm2 s–1 for x = 0.2 and decreasing to 1.5 × 10–17 cm2 s–1 for x = 1.0 (bulk diffusion coefficient, D b *). This behavior is well explained by a vacancy diffusion model for the α phase on Li x Mn2O4 (0.77 < x < 1.0). Chemical diffusion coefficients D̃ were also measured in the range of 0.2 < x < 1.0 by an electrochemical method, which was compared with the D* to evaluate the effect of thermodynamic factors. The thermodynamic factors and interactions between Li+ ions were found to strongly influence the chemical diffusion coefficient. The tracer diffusion measurements are important to understand the charge–discharge mechanism in the electrodes of lithium-ion batteries.

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An interatomic potential for the Li-Co-O ternary system

Cited by 19 publications

References 64 publications

Anisotropic Atomic Mobilities of Layer-Structured O3 Li_xCoO₂ Cathodes and Their Applications in Optimization of Battery Performance

Anisotropic Atomic Mobilities of Layer-Structured O3 Li_xCoO₂ Cathodes and Their Applications in Optimization of Battery Performance

Effect of Ni2+ on Lithium-Ion Diffusion in Layered LiNi1−x−yMnxCoyO2 Materials

Tracer Diffusion Coefficients of Li Ions in Li_xMn₂O₄ Thin Films Observed by Isotope Exchange Secondary Ion Mass Spectrometry

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An interatomic potential for the Li-Co-O ternary system

Cited by 19 publications

References 64 publications

Anisotropic Atomic Mobilities of Layer-Structured O3 LixCoO2 Cathodes and Their Applications in Optimization of Battery Performance

Anisotropic Atomic Mobilities of Layer-Structured O3 LixCoO2 Cathodes and Their Applications in Optimization of Battery Performance

Effect of Ni2+ on Lithium-Ion Diffusion in Layered LiNi1−x−yMnxCoyO2 Materials

Tracer Diffusion Coefficients of Li Ions in LixMn2O4 Thin Films Observed by Isotope Exchange Secondary Ion Mass Spectrometry

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Anisotropic Atomic Mobilities of Layer-Structured O3 Li_xCoO₂ Cathodes and Their Applications in Optimization of Battery Performance

Anisotropic Atomic Mobilities of Layer-Structured O3 Li_xCoO₂ Cathodes and Their Applications in Optimization of Battery Performance

Tracer Diffusion Coefficients of Li Ions in Li_xMn₂O₄ Thin Films Observed by Isotope Exchange Secondary Ion Mass Spectrometry