First-principles study of the distribution of excess intercalated lithium in Li3V2O5 with a disordered rock-salt structure

Shi, Jianxin; Lin, Aming; Wu, Xiaowei; Wei, Su‐Huai; Sun, Yi‐Yang

doi:10.1039/d3ta01466e

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2024

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Cited by 2 publications

(2 citation statements)

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“…This approach can significantly reduce the computational cost while maintaining the accuracy of the simulations. We have carefully checked the reliability of the ML-MD simulations in our previous work 56 and this work, as shown below.…”

Section: Methodsmentioning

confidence: 99%

A hierarchical approach to designing a Na-rich phosphide solid-state electrolyte for Na-ion batteries

Lin,

Shi,

Wei

et al. 2024

J. Mater. Chem. A

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Section: Methodsmentioning

confidence: 99%

A hierarchical approach to designing a Na-rich phosphide solid-state electrolyte for Na-ion batteries

Lin,

Shi,

Wei

et al. 2024

J. Mater. Chem. A

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“…This implementation followed an "on-the-fly" (or active learning) scheme, triggering DFT calculations as necessary. [43][44][45][46] The process commenced with DFT calculations for the initial structures. Total energies and atomic forces obtained from these DFT calculations were utilized to train the machinelearning force fields (ML-FF).…”

Section: Methodsmentioning

confidence: 99%

Comparative study of nudged elastic band and molecular dynamics methods for diffusion kinetics in solid-state electrolytes

Lin 林,

Shi 石,

Wei 魏

et al. 2024

Chinese Phys. B

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Considerable efforts are being made to transition current lithium-ion and sodium-ion batteries towards the use of solid-state electrolytes. Computational methods, specifically nudged elastic band (NEB) and molecular dynamics (MD) methods, provide powerful tools for the design of solid-state electrolytes. The MD method is usually the choice for studying the materials involving complex multiple diffusion paths or having disordered structures. However, it relies on simulations at temperatures much higher than working temperature. This paper studies the reliability of the MD method using the system of Na diffusion in MgO as a benchmark. We carefully study the convergence behavior of the MD method and demonstrate that total effective simulation time of 12 ns can converge the calculated diffusion barrier to about 0.01 eV. The calculated diffusion barrier is 0.31 eV from both methods. The diffusion coefficients at room temperature are 4.3×10-9 and 2.2×10-9 cm2/s, respectively, from the NEB and MD methods. Our results justify the reliability of the MD method, even though high temperature simulations have to be employed to overcome the limitation on simulation time.

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First-principles study of the distribution of excess intercalated lithium in Li₃V₂O₅ with a disordered rock-salt structure

Abstract: Lithium (Li) incorporation in many metal oxides can form disordered rock-salt (DRS) structure. Such Li-containing oxides are widely employed as high energy density electrode materials in Li-ion batteries. Here, we...

Cited by 2 publications

References 42 publications

A hierarchical approach to designing a Na-rich phosphide solid-state electrolyte for Na-ion batteries

A hierarchical approach to designing a Na-rich phosphide solid-state electrolyte for Na-ion batteries

Comparative study of nudged elastic band and molecular dynamics methods for diffusion kinetics in solid-state electrolytes

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