Molecular dynamics simulation of diffusion and viscosity of liquid lithium fluoride

Luo, Hui; Xiao, Shifang; Wang, Shengjie; Huai, Ping; Deng, Hui; Hu, Wangyu

doi:10.1016/j.commatsci.2015.09.052

Cited by 28 publications

(14 citation statements)

References 36 publications

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“…In addition, the LiF and Li 2 O results for the diffusion pre-factor (D 0 ) are within one order of magnitude of the published values, and the results for the activation energy are close to values obtained by other studies. 77,95 For Li 2 CO 3 case, in the temperature range of 1300 K to 1800 K the activation energy is E a = 1.34 eV. Moreover, the slope changes at approximately 650 K and 1000 K which corresponds to a phase transformation and melting of Li 2 CO 3 .…”

Section: Diffusion Coefficient In Arrhenius Plot and Fitting Parametementioning

confidence: 96%

“…barriers in the range of 0.65 to 0.73 eV. 76 Two recent studies, one using molecular dynamics, 77 and the other applying phase-field model together with Fick's law, 21 reported diffusion coefficients of Li in LiF at room temperatures (298 K to 318 K) in the range of 3.7 × 10 −16 m 2 /s. Moreover, diffusion in LiF has been more extensively studied at high temperatures since this compound is an important component of the molten salt mixtures used as primary coolant and fuel in nuclear fission reactors.…”

mentioning

confidence: 99%

“…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%

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

Benitez

Seminario

2017

J. Electrochem. Soc.

123

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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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Section: Diffusion Coefficient In Arrhenius Plot and Fitting Parametementioning

confidence: 96%

mentioning

confidence: 99%

mentioning

confidence: 99%

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

Benitez

Seminario

2017

J. Electrochem. Soc.

123

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“…23 Generally, the higher viscosity a melt has, the lower the diffusion coefficient. 24,25 Thus, the overdosed Ni hinders its up-hill diffusion in the quenching process and causes the even distribution of the elements (Fig. 3).…”

Section: Discussionmentioning

confidence: 99%

Microstructure and corrosion behavior of Al_95−xNi_xY₅ (x = 7,10) glassy ribbons

et al. 2022

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“…where r ij is the distance between ions i and j, q i and q j are the charge of each ion, A ij , B ij and C ij are parameters dened for each pair of atoms (Table 2); these parameters are taken from previous work. 42,43 All the interaction between Li + , P, F, C, O, H atoms (electrolyte atoms) are modeled with an updated ReaxFF developed by Mahbubul et al 44 The ReaxFF is a bond-order based potential, including a polarizable charge calculation [45][46][47] that allows the breaking and formation of new bonds and, in consequence, the formation or dissociation of molecules during the simulation.…”

Section: Force Eldsmentioning

confidence: 99%

Dendrite formation in Li-metal anodes: an atomistic molecular dynamics study

Selis

Seminario

2019

RSC Adv.

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Molecular dynamics simulation of diffusion and viscosity of liquid lithium fluoride

Cited by 28 publications

References 36 publications

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

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

Microstructure and corrosion behavior of Al_95−xNi_xY₅ (x = 7,10) glassy ribbons

Dendrite formation in Li-metal anodes: an atomistic molecular dynamics study

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Molecular dynamics simulation of diffusion and viscosity of liquid lithium fluoride

Cited by 28 publications

References 36 publications

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

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

Microstructure and corrosion behavior of Al95−xNixY5 (x = 7,10) glassy ribbons

Dendrite formation in Li-metal anodes: an atomistic molecular dynamics study

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Microstructure and corrosion behavior of Al_95−xNi_xY₅ (x = 7,10) glassy ribbons