A molecular dynamics simulation of lithium fluoride: Volume phase and nanosized particle

Andreev, O. L.; Расковалов, А. А.; Larin, A. V.

doi:10.1134/s0036024410010103

Cited by 5 publications

(3 citation statements)

References 10 publications

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“…elegantly connected SEI porosity with the interfacial impedance and its growth. Properties of the inner SEI compounds such as LiF and Li 2 CO 3 were examined using DFT identifying the mechanism for Li + diffusion through these phases − including the voltage dependence and the space charge layer effect in the LiF–Li 2 CO 3 composites on the overall conductivity of multicomponent SEI . The Li metal/Li 2 CO 3 |electrolyte interface was recently examined using the density functional tight binding approach, providing energetic estimates for the Li + transport through these interfaces …”

Section: Introductionmentioning

confidence: 99%

Li⁺ Transport and Mechanical Properties of Model Solid Electrolyte Interphases (SEI): Insight from Atomistic Molecular Dynamics Simulations

2017

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A fundamental understanding of solid electrolyte interphase (SEI) properties is critical for enabling further improvement of lithium batteries and stabilizing the anode–electrolyte interface. Mechanical and transport properties of two model SEI components were investigated using molecular dynamics (MD) simulations and a hybrid MD-Monte Carlo (MC) scheme. A many-body polarizable force field (APPLE&P) was employed in all simulations. Elastic moduli and conductivity of model SEIs comprised of dilithium ethylene dicarbonate (Li2EDC) were compared with those comprised of dilithium butylene dicarbonate (Li2BDC) over a wide temperature range. Both ordered and disordered materials were examined with the ordered materials showing higher conductivity in the conducting plane compared to conductivity of the disordered analogues. Li2BDC was found to exhibit softening and onset of anion mobility at lower temperatures compared to Li2EDC. At 120 °C and below, both SEI model compounds showed single ion conductor behavior. Ordered Li2EDC and Li2BDC phases had highly anisotropic mechanical properties, with the shear modulus of Li2BDC being systematically smaller than that for Li2EDC.

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Section: Introductionmentioning

confidence: 99%

Li⁺ Transport and Mechanical Properties of Model Solid Electrolyte Interphases (SEI): Insight from Atomistic Molecular Dynamics Simulations

2017

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“…Nevertheless, the diffusion properties and viscous flowability of LiF were difficult to obtain and not well known owing to the high erosive property, high toxicity, and high melting temperature. In the previous published papers, the diffusion properties of LiF were mostly obtained from the mixtures of LiF-KF [19][20][21] in a limited range of temperature, while the study of pure liquid LiF [22] was relatively rare. In addition, the viscous flowability, i.e., the viscosity, has been obtained by just several experiments [23][24][25], however, the calculated values by molecular dynamics (MD) were rather scarce.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation of diffusion and viscosity of liquid lithium fluoride

Luo

Xiao

Wang

et al. 2016

Computational Materials Science

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“…Investigations using molecular dynamics and experimental techniques obtained diffusion coefficients in high temperature range (700 K to 1400 K), and in temperatures close to the melting point of LiF, and reported values in the range from 0.25 to 1.86 eV for the diffusion energy barrier. [77][78][79][80][81][82][83] Only a couple of theoretical studies reported diffusion barriers in Li 2 O at low temperature. 8,75 Chen et al 8 used DFT to investigate the electronic structure and the vacancy-assisted Li diffusion using NEB method; they showed that Li 2 O electronic structure had insulating character and obtained a diffusion barrier of 0.15 eV.…”

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confidence: 99%

Ion Diffusivity through the Solid Electrolyte Interphase in Lithium-Ion Batteries

Benitez

Seminario

2017

J. Electrochem. Soc.

114

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Understanding the transport properties of the solid electrolyte interphase (SEI) is a critical piece in the development of lithium ion batteries (LIB) with better performance. We studied the lithium ion diffusivity in the main components of the SEI found in LIB with silicon anodes and performed classical molecular dynamics (MD) simulations on lithium fluoride (LiF), lithium oxide (Li 2 O) and lithium carbonate (Li 2 CO 3 ) in order to provide insights and to calculate the diffusion coefficients of Li-ions at temperatures in the range of 250 K to 400 K, which is within the LIB operating temperature range. We find a slight increase in the diffusivity as the temperature increases and since diffusion is noticeable at high temperatures, Li-ion diffusion in the range of 1300 K to 1800 K was also studied and the diffusion mechanisms involved in each SEI compound were analyzed. We observed that the predominant mechanisms of Li-ion diffusion included vacancy assisted and knock-off diffusion in LiF, direct exchange in Li 2 O, and vacancy and knock-off in Li 2 CO 3 . Moreover, we also evaluated the effect of applied electric fields in the diffusion of Li-ions at room temperature. The continuous demand for smart phones, tablets and other mobile devices has enormously promoted the improvement of Li-ion batteries. Moreover, volatile oil prices, pollution and climate change concerns have further increased the need for energy storage devices for renewable energies and electric vehicles. The latter applications require batteries with even higher energy density, better cycle life, better power performance, lower cost and improved safety.1 Therefore, improving and increasing the fundamental scientific knowledge of lithium ion batteries is essential for their continual advancement.A key component in lithium ion batteries is the solid electrolyte interphase (SEI) film. The SEI film is a thin passivating layer that is initially formed, on both anode and cathode surfaces, from the reduction of the electrolyte during the first charging/discharging cycles. [2][3][4][5][6][7][8][9] It consists of a mixture of inorganic and organic products, such as LiF, Li 2 O and LiCO 3 , and (CH 2 OCO 2 Li) 2 , ROCO 2 Li and ROLi, where R is an organic group such as CH 2 , CH 3 , CH 2 CH 2 , CH 2 CH 3 , CH 2 CH 2 CH 3 that depends on the electrolyte solvent.10-24 Proposed structure models suggest that a dense layer of inorganic products is found near the electrode (inner layer) followed by a porous organic layer near the electrolyte/SEI interface (outer layer). [19][20][21] In carbon anodes, the SEI layer prevents further decomposition of the electrolyte by hindering electron transport from the electrode to the electrolyte, and by blocking the travel of solvent molecules to the active surface of the anode, where they can react with lithium ions and electrons. 25 In silicon anodes, i.e., the huge volume expansion of the anode creates cracks in the SEI layer and generates new surfaces which are freshly exposed to the electrolyte. 26 In both carbon and si...

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A molecular dynamics simulation of lithium fluoride: Volume phase and nanosized particle

Cited by 5 publications

References 10 publications

Li⁺ Transport and Mechanical Properties of Model Solid Electrolyte Interphases (SEI): Insight from Atomistic Molecular Dynamics Simulations

Li⁺ Transport and Mechanical Properties of Model Solid Electrolyte Interphases (SEI): Insight from Atomistic Molecular Dynamics Simulations

Molecular dynamics simulation of diffusion and viscosity of liquid lithium fluoride

Ion Diffusivity through the Solid Electrolyte Interphase in Lithium-Ion Batteries

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A molecular dynamics simulation of lithium fluoride: Volume phase and nanosized particle

Cited by 5 publications

References 10 publications

Li+ Transport and Mechanical Properties of Model Solid Electrolyte Interphases (SEI): Insight from Atomistic Molecular Dynamics Simulations

Li+ Transport and Mechanical Properties of Model Solid Electrolyte Interphases (SEI): Insight from Atomistic Molecular Dynamics Simulations

Molecular dynamics simulation of diffusion and viscosity of liquid lithium fluoride

Ion Diffusivity through the Solid Electrolyte Interphase in Lithium-Ion Batteries

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Product

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Li⁺ Transport and Mechanical Properties of Model Solid Electrolyte Interphases (SEI): Insight from Atomistic Molecular Dynamics Simulations

Li⁺ Transport and Mechanical Properties of Model Solid Electrolyte Interphases (SEI): Insight from Atomistic Molecular Dynamics Simulations