The effect of short-range interaction and correlations on the charge and electric field distribution in a model solid electrolyte

Patsahan, T.; Bokun, G.S.; Caprio, Dung Di; Holovko, M.; Vikhrenko, V. S.

doi:10.1016/j.ssi.2019.02.025

Cited by 6 publications

(3 citation statements)

References 70 publications

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“…The short-range dispersion interactions alongside with ionophobicity or ionophilicity of electrodes can lead to a variety of voltage dependences of electrical double layer capacitance in ionic liquid-solvent mixtures [27]. Short-range interactions and correlations up to the third neighbors were taken into account in [28,29] based on the method of collective variables [20,21]. Significant influence of short-range interactions and interparticle correlations on the charge distribution in the near electrode region and in the bulk was observed [29].…”

Section: Introductionmentioning

confidence: 99%

“…Short-range interactions and correlations up to the third neighbors were taken into account in [28,29] based on the method of collective variables [20,21]. Significant influence of short-range interactions and interparticle correlations on the charge distribution in the near electrode region and in the bulk was observed [29]. The variation of the host crystal field in the vicinity of the electrode that is analogous to its ionophobicity or ionophilicity can lead to an anomalous behavior of the electric double layer capacitance [28].…”

Section: Introductionmentioning

confidence: 99%

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Short- and long-range contributions to equilibrium and transport properties of solid electrolytes

Bokun¹,

Kravtsiv²,

Holovko³

et al. 2019

Condens. Matter Phys.

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Condensed ionic systems are described in the framework of a combined approach that takes into account both long-range and short-range interactions. Short-range interaction is expressed in terms of mean potentials and long-range interaction is considered in terms of screening potentials. A system of integral equations for these potentials is constructed based on the condition of the best agreement of the system of study with the reference system. In contrast to the description of media with short-range interactions, in this text the reference distribution includes not only the field of mean potentials but also Coulomb interaction between particles. A one-component system made of ions in a neutralizing background of fixed counterions is considered. The model can be used to describe solid ionic conductors. In order to study the movement of cations on the sites of their sub-lattice, the lattice approximation of the theory is employed based on the calculation of the pair distribution function. Using the collective variables approach, a technique improving the starting expression for this function is proposed. Notably, the neglected terms in the expansion of this function are approximated by single-particle terms ensuring that the normalization condition is satisfied. As a result, the applicability of the theory is extended to a wide region of thermodynamic parameters. The chemical potential and the diffusion coefficient are calculated showing the possibility of phase transitions characteristic of the system.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Short- and long-range contributions to equilibrium and transport properties of solid electrolytes

Bokun¹,

Kravtsiv²,

Holovko³

et al. 2019

Condens. Matter Phys.

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“…weak electrostatic coupling. To address this limitation, a number of more complex one-dimensional models have been proposed that aim to describe space-charge behaviour under non-dilute conditions [10,[14][15][16][17][18]. These models extend the simple model described above by including additional non-ideal local or non-local defect chemical potential terms.…”

mentioning

confidence: 99%

Overscreening and Underscreening in Solid-Electrolyte Grain Boundary Space-Charge Layers

Dean,

Coles,

Saunders

et al. 2021

Preprint

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Polycrystalline solids can exhibit material properties that differ significantly from those of equivalent single-crystal samples, in part, because of a spontaneous redistribution of mobile point defects into so-called space-charge regions adjacent to grain boundaries. The general analytical form of these space-charge regions is known only in the dilute limit, where defect-defect correlations can be neglected. Using kinetic Monte Carlo simulations of a three-dimensional Coulomb lattice gas, we show that grain-boundary space-charge regions in non-dilute solid electrolytes exhibit overscreeningdamped oscillatory space-charge profiles-and underscreening-decay lengths that are longer than the corresponding Debye length and that increase with increasing defect-defect interaction strength. Overscreening and underscreening are known phenomena in concentrated liquid electrolytes, and the observation of functionally analogous behaviour in solid electrolyte space-charge regions suggests that the same underlying physics drives behaviour in both classes of systems. We therefore expect theoretical approaches developed to study non-dilute liquid electrolytes to be equally applicable to future studies of solid electrolytes.

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Superionic liquids in conducting nanoslits: A variety of phase transitions and ensuing charging behavior

Dudka

Kondrat

Bénichou

et al. 2019

The Journal of Chemical Physics

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South Kensington Campus, London SW7 2AZ, United Kingdom ‡ 7 Interdisciplinary Scientific Center J-V Poncelet, UMI CNRS 2615, 11 Bol. Vlassievsky per., Moscow, Russia §We develop a theory of charge storage in ultra-narrow slit-like pores of nanostructured electrodes. Our analysis is based on the Blume-Capel model in external field, which we solve analytically on a Bethe lattice. The obtained solutions allow us to explore the complete phase diagram of confined ionic liquids in terms of the key parameters characterising the system, such as pore ionophilicity, interionic interaction energy and voltage. The phase diagram includes the lines of first and second-order, direct and re-entrant, phase transitions, which are manifested by singularities in the corresponding capacitance-voltage plots. To test our predictions experimentally requires mono-disperse, conducting, ultra-narrow slit pores, permitting only one layer of ions, and thick pore walls, preventing interionic interactions across the pore walls. However, some qualitative features, which distinguish the behavior of ionophilic and arXiv:1909.13089v1 [cond-mat.soft] 28 Sep 2019 ionophobic pores, and its underlying physics, may emerge in future experimental studies of more complex electrode structures.

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The effect of short-range interaction and correlations on the charge and electric field distribution in a model solid electrolyte

Cited by 6 publications

References 70 publications

Short- and long-range contributions to equilibrium and transport properties of solid electrolytes

Short- and long-range contributions to equilibrium and transport properties of solid electrolytes

Overscreening and Underscreening in Solid-Electrolyte Grain Boundary Space-Charge Layers

Superionic liquids in conducting nanoslits: A variety of phase transitions and ensuing charging behavior

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