Chemical ordering and kinetic roughening at metal-electrolyte interfaces

Córdoba-Torres, P.

doi:10.1103/physrevb.75.115405

Cited by 13 publications

(9 citation statements)

References 56 publications

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“…34,35 The reaction kinetics vary spatially due to differences in the local environment, such as in the presence of point defects or dislocations or differences in the coordination number as the interface is evolving. 32,36 The stepwave model proposed by Lasaga and Luttge 37 postulates stepwaves emanating from local etch pits and the global dissolution (decrease in height with respect to the reference height). Using a stochastic method, such as the Monte Carlo and kinetic Monte Carlo (KMC) approach, is useful for studying the dissolution and evolution of the interface.…”

Section: ■ Introductionmentioning

confidence: 99%

“…Understanding the mechanisms of lithium stripping or electrochemical dissolution is critical, with analogous interplays prevalent in other systems. For example, dissolution and the resulting structure have been investigated for porous rocks due to mineral dissolution, − dissolution of crystals, − and etching of silicon surfaces. , The reaction kinetics vary spatially due to differences in the local environment, such as in the presence of point defects or dislocations or differences in the coordination number as the interface is evolving. , The stepwave model proposed by Lasaga and Luttge postulates stepwaves emanating from local etch pits and the global dissolution (decrease in height with respect to the reference height). Using a stochastic method, such as the Monte Carlo and kinetic Monte Carlo (KMC) approach, is useful for studying the dissolution and evolution of the interface.…”

Section: Introductionmentioning

confidence: 99%

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Mesoscale Anatomy of Dead Lithium Formation

et al. 2020

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Lithium metal anodes are an attractive option for next-generation batteries because of high gravimetric and volumetric energy densities. The formation of dendritic morphology of electrodeposition during charging, however, poses safety concerns, which, in particular, have been a focus of intense research. The formation of “dead lithium” with successive cycling, on the other hand, has been relatively unexplored as the deterioration in performance is gradual. Dead lithium is the fragment of lithium that is detached from the lithium electrode during electrodissolution or stripping. In this study, the mesoscale underpinnings of dead lithium formation via a synergistic computational and experimental approach are presented. The mechanistic focus centers on the morphological evolution of the lithium electrode–electrolyte interface and the relative quantification of dead lithium formation under a range of operating temperatures and currents. This study reveals that the amount of dead lithium formed during stripping increases with decreasing current and increasing temperatures. This finding is in direct contrast to the operating conditions that lead to dendritic deposition during charging, i.e., at higher currents and lower temperatures. During stripping, more dead lithium is formed when the interface has thin narrow structures. The ionic diffusion and self-diffusion of lithium at the interface play a key role in the evolution of narrow structures at the interface. Therefore, more dead lithium is formed when diffusive processes are facilitated compared to the oxidative reaction at the interface.

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Section: ■ Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Mesoscale Anatomy of Dead Lithium Formation

et al. 2020

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“…[6][7][8][9][10][11][12][13]. Many electrochemical processes such as electrodeposition and dissolution leads to electrode/electrolyte interface evolution including interface shape and topology changes under the chemical and electrical driving forces.…”

Section: Introductionmentioning

confidence: 99%

Nonlinear phase-field model for electrode-electrolyte interface evolution

et al. 2012

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A novel nonlinear phase-field model is proposed for modeling microstructure evolution during highly nonequilibrium processes. We consider electrochemical reactions at electrode/electrolyte interfaces leading to electroplating and electrode/electrolyte interface evolution. In contrast to all existing phase-field models, the rate of temporal phase-field evolution and thus the interface motion in the current model is considered nonlinear with respect to the thermodynamic driving force. It produces Butler-Volmer-type of electro-chemical kinetics for the dependence of interfacial velocity on the overpotential at the sharp-interface limit. At the low overpotential it recovers the conventional Allen-Cahn phase-field equation. This model is generally applicable to many other highly non-equilibrium processes where linear kinetics breaks down.

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“…Early simulation works in this field focused on the selective dissolution and pattern formation during de-alloying of binary alloys, 12,13 the roughness development in the dissolution of a pure solid 14,15 or the evolution of surface morphology during driven metal dissolution. 16 These approaches are usually devoted to ideal systems or are based on empirical data with the view to distill the essence of complex experimental situations into simpler models.…”

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confidence: 99%

Ab Initio Monte Carlo Simulations of the Acidic Dissolution of Stainless Steels: Influence of the Alloying Elements

Malki¹,

Saedlou²,

Guillotte³

et al. 2016

J. Electrochem. Soc.

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International audienceAcidic dissolution of ferritic stainless steels is simulated using the ab initio based Monte Carlo technique. This approach aims to reach a better understanding of the effect of alloying elements on the acidic dissolution of SS at the microscopic scale. The dissolution probability of a surface atom is shown to depend drastically on the number and chemical nature of its nearest neighbors in dense emerging crystallographic planes. A "critical coordination number" (CCN) is defined, above which the dissolution probability is too low to contribute significantly to the dissolution rate, and below which the dissolution events are too fast to be experimentally detected. For pure alpha-Fe and FeCr alloys this CCN was found to be equal to 4. Increasing the Cr concentration does not change the CCN but decreases the interatomic bonding energy, making the dissolution process easier. The addition of Mo is found to involve multiple CCN, belonging to different crystallographic orientations, which results in a substantial decrease of the dissolution kinetics. (C) The Author(s) 2016. Published by ECS. All rights reserved

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Chemical ordering and kinetic roughening at metal-electrolyte interfaces

Cited by 13 publications

References 56 publications

Mesoscale Anatomy of Dead Lithium Formation

Mesoscale Anatomy of Dead Lithium Formation

Nonlinear phase-field model for electrode-electrolyte interface evolution

Ab Initio Monte Carlo Simulations of the Acidic Dissolution of Stainless Steels: Influence of the Alloying Elements

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