Computer study of the removal of Cu from the graphene surface using Ar clusters

Галашев, А. Е.

doi:10.1016/j.commatsci.2014.11.002

Cited by 23 publications

(15 citation statements)

References 27 publications

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“…In these calculations, use was made of the products of the projections of atomic velocities and the projection of the forces f a ij acting on the lth element from the other atoms in the case of observance of the relevant conditions [47] s ga ðlÞ ¼ The stresses s ga ðlÞ produced by the action of forces of the α (x, y, z) direction are computed on each surface element with a number l and of orientation γ.…”

Section: Calculationmentioning

confidence: 99%

“…The stresses s ga ðlÞ produced by the action of forces of the α (x, y, z) direction are computed on each surface element with a number l and of orientation γ. In these calculations, use was made of the products of the projections of atomic velocities and the projection of the forces f a ij acting on the lth element from the other atoms in the case of observance of the relevant conditions [47] s ga ðlÞ ¼…”

Section: Calculationmentioning

confidence: 99%

See 1 more Smart Citation

Computer Test of a New Silicene Anode for Lithium‐Ion Batteries

Галашев

Ivanichkina

2019

ChemElectroChem

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The main requirements for lithium-ion batteries (LIB) of the new generation are low cost, safety, short charge time, high energy and power. This article is devoted to the testing of a new anode design, which is based on the use of silicene on an Al(111) substrate. The processes of intercalation and deintercalation of lithium in a channel formed by silicene sheets in the presence of an electric field are investigated. Sheets of perfect silicene and silicene with vacancy defects are used. The largest number of Li ions is intercalated into the channel with bivacancies. The lithium density profiles in the channels, the diffusion coeffi-cients of lithium atoms, their energy, the angular distributions of the nearest neighbors, and the distributions of the most significant stresses in the silicene sheets are determined. On average, a silicene channel with vacancy-type defects on the Al (111) substrate is characterized by a lower charge capacity and lower stresses in silicene than a corresponding channel on an Ag(111) substrate. We expect that this article will contribute to the further selection of the substrate material for the LIB silicene anode.

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Section: Calculationmentioning

confidence: 99%

Section: Calculationmentioning

confidence: 99%

Computer Test of a New Silicene Anode for Lithium‐Ion Batteries

Галашев

Ivanichkina

2019

ChemElectroChem

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“…The calculated stress tensor was averaged over both channel walls. The components of the stress acting on the l elementary area are expressed as [37] σ γα (l) =…”

Section: Calculation Formulasmentioning

confidence: 99%

Computational Study of Lithium Intercalation in Silicene Channels on a Carbon Substrate after Nuclear Transmutation Doping

et al. 2019

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Silicene is considered to be the most promising anode material for lithium-ion batteries. In this work, we show that transmutation doping makes silicene substantially more suitable for use as an anode material. Pristine and modified bilayer silicene was simulated on a graphite substrate using the classical molecular dynamics method. The parameters of Morse potentials for alloying elements were determined using quantum mechanical calculations. The main advantage of modified silicene is its low deformability during lithium intercalation and its possibility of obtaining a significantly higher battery charge capacity. Horizontal and vertical profiles of the density of lithium as well as distributions of the most significant stresses in the walls of the channels were calculated both in undoped and doped systems with different gaps in silicene channels. The energies of lithium adsorption on silicene, including phosphorus-doped silicene, were determined. High values of the self-diffusion coefficient of lithium atoms in the silicene channels were obtained, which ensured a high cycling rate. The calculations showed that such doping increased the normal stress on the walls of the channel filled with lithium to 67% but did not provoke a loss of mechanical strength. In addition, doping achieved a greater battery capacity and higher charging/discharging rates.

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“…The profile of the metal film density was calculated as (11) where n(z) is the number of Hg atoms in the layer par allel to the graphene plane, σ Hg is the effective diame ter of the Hg atom, Δh is the layer width, S xy is the graphene surface area, and N s is the number of tests.…”

Section: Molecular Dynamics Modelmentioning

confidence: 99%

“…The multiple use of graphene in filters requires its nondestructive cleaning from adsorbed substances. Graphene can be cleaned from metals under bombardment with cluster beams of noble gases [7][8][9][10][11][12]. Using cluster beams to clean surfaces is more efficient than the application of ion beams for this purpose.…”

Section: Introductionmentioning

confidence: 99%

Computer simulation of the xenon-cluster bombardment of mercury on graphene

Галашев

2016

J. Synch. Investig.

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The bombardment of a target with Xe 13 clusters with kinetic energies ranging from 5 to 30 eV and an incident angle of θ = 0° is studied using the molecular dynamics method. The target consists of mercury on partially hydrogenated imperfect graphene. The complete cleaning of a graphene sheet from mercury is not reached after 125 cluster impacts. The radial distribution functions and vertical density profiles indicate the formation of Hg monomer vapor around the bombarded target. The Hg film has a tendency to curl into a droplet. For all cluster energies, the Hg atom mobility and stresses in the Hg film in the horizontal directions are higher than in the vertical direction. The roughness of the graphene sheet increases continuously under bombardment.

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Computer study of the removal of Cu from the graphene surface using Ar clusters

Cited by 23 publications

References 27 publications

Computer Test of a New Silicene Anode for Lithium‐Ion Batteries

Computer Test of a New Silicene Anode for Lithium‐Ion Batteries

Computational Study of Lithium Intercalation in Silicene Channels on a Carbon Substrate after Nuclear Transmutation Doping

Computer simulation of the xenon-cluster bombardment of mercury on graphene

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