Role of host distortion in the intercalation process

Vakarin, E. V.; Badiali, J.P.; Levi, Mikhael D.; Aurbach, Doron

doi:10.1103/physrevb.63.014304

Cited by 35 publications

(41 citation statements)

References 21 publications

(26 reference statements)

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“…A possible qualitative explanation to this discrepancy is that the theory does not take into account the permselectivity effect recently discussed in Ref. 19. The model treats intercalation as a deposition process of neutral particles in the host lattice.…”

Section: Open Circuit Voltagementioning

confidence: 98%

Role of elasticity forces in thermodynamics of intercalation compounds: Self-consistent mean-field theory and Monte Carlo simulations

Kalikmanov

Leeuw

2002

The Journal of Chemical Physics

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We propose a self-consistent mean-field lattice-gas theory of intercalation compounds based on effective interactions between interstitials in the presence of the host atoms. In addition to short-range screened Coulomb repulsions, usually discussed in the lattice gas models, the present theory takes into account long-range effective attractions between intercalants due to elasticity of the host matrix. The mean-field phase diagram in the space of interaction parameters contains the domains of first-and second-order transitions of the order-disorder type, separated by a tricritical line, and the domain of the first-order transition of the gas-liquid-type separated from the homogeneous state by a critical line. Theoretical predictions are shown to be in qualitative agreement with the grand canonical Monte Carlo simulations. The peculiarities of the phase diagram give an insight into different types of behavior of the open circuit voltage observed in rechargeable batteries, in which an intercalation compound is used as an electrode material.

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Section: Open Circuit Voltagementioning

confidence: 98%

Role of elasticity forces in thermodynamics of intercalation compounds: Self-consistent mean-field theory and Monte Carlo simulations

Kalikmanov

Leeuw

2002

The Journal of Chemical Physics

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“…This is quite common phenomenon, occurring, for instance, during the aerogel characterization [9,10] or in the course of various insertion processes [13,14]. In this respect the problem is essentially as follows.…”

Section: Introductionmentioning

confidence: 99%

Surface rearrangement at complex adsorbate–substrate interfaces

Vakarin

Badiali

2004

Surface Science

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On the basis of the information theory approach we propose a novel statistical scheme for analyzing the evolution of coupled adsorbate-substrate systems, in which the substrate undergoes the adsorbate-induced transformations. A relation between the substrate morphology and the adsorbate thermodynamic state is established. This allows one to estimate the surface structure in terms of incomplete experimental information and the one concerning the adsorbate thermodynamic response to the structural modifications.

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“…In general, the latter changes the matrix properties. For instance, by analogy with the intercalation system [35,36], we can expect a change of matrix volume upon fluid absorption. Moreover, quite often the adsorbates induce a new ordering [37] of the substrates or facilitate their disordering [38] depending upon the specificities of the adsorbate-substrate interaction.…”

Section: Incomplete Informationmentioning

confidence: 99%

Thermodynamic non-additivity in disordered systems with extended phase space

Vakarin

Badiali

2004

Open Physics

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Non-additivity effects in coupled dynamic-stochastic systems are investigated. It is shown that there is a mapping of the replica approach to disordered systems with finite replica index n on Tsallis non-extensive statistics, if the average thermodynamic entropy of the dynamic subsystem differs from the information entropy for the probability distribution in the stochastic subsystem. The entropic index q is determined by the entropy difference ∆S. In the case of incomplete information, the entropic index q = 1−n is shown to be related to the degree of lost information.

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Role of host distortion in the intercalation process

Cited by 35 publications

References 21 publications

Role of elasticity forces in thermodynamics of intercalation compounds: Self-consistent mean-field theory and Monte Carlo simulations

Role of elasticity forces in thermodynamics of intercalation compounds: Self-consistent mean-field theory and Monte Carlo simulations

Surface rearrangement at complex adsorbate–substrate interfaces

Thermodynamic non-additivity in disordered systems with extended phase space

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