Molecular Dynamics Simulation of Thin Silicon Carbide Films Formation by the Electrolytic Method.

Silicon carbide is successfully implemented in semiconductor technology; it is also used in systems operating under aggressive environmental conditions, including high temperatures and radiation exposure. In the present work, molecular dynamics modeling of the electrolytic deposition of silicon carbide films on copper, nickel, and graphite substrates in a fluoride melt is carried out. Various mechanisms of SiC film growth on graphite and metal substrates were observed.

Ab Initio Study of the Electronic Properties of a Silicene Anode Subjected to Transmutation Doping.

In the present work, the electronic properties of doped silicene located on graphite and nickel substrates were investigated by first-principles calculations method. The results of this modeling indicate that the use of silicene as an anode material instead of bulk silicon significantly improves the characteristics of the electrode, increasing its resistance to cycling and significantly reducing the volume expansion during lithiation. Doping of silicene with phosphorus, in most cases, increases the electrical conductivity of the anode active material, creating conditions for increasing the rate of battery charging.

Computational Modeling of Doped 2D Anode Materials for Lithium-Ion Batteries.

Development of high-performance lithium-ion batteries (LIBs) is boosted by the needs of the modern automotive industry and the wide expansion of all kinds of electronic devices. First of all, improvements should be associated with an increase in the specific capacity and charging rate as well as the cyclic stability of electrode materials. The complexity of experimental anode material selection is now the main limiting factor in improving LIB performance.

Computer simulation of obtaining thin films of silicon carbide.

Silicon carbide films are potential candidates for the development of microsystems with harsh environmental conditions. In this work, the production of high-purity silicon carbide films by the electrolytic method is reproduced in a computer model. Single-layer SiC films were deposited on nickel, copper, and graphite substrates.

Two-Layer Silicene on the SiC Substrate: Lithiation Investigation in the Molecular Dynamics Experiment.

The functioning of the lithium-ion battery anode composed of silicene/SiC composite is studied by molecular dynamics. In this composite, silicene has multiple vacancy defects. Approximately the same degree of lithium filling in such an anode is considered for both horizontal and vertical intercalations.

Electronic Properties and Structure of Silicene on Cu and Ni Substrates.

Silicene, together with copper or nickel, is the main component of electrodes for solar cells, lithium-ion batteries (LIB) and new-generation supercapacitors. The aim of this work was to study the electronic properties and geometric structure of "silicene-Ni" and "silicene-Cu" systems intended for use as LIB electrodes. The densities of electronic states, band structures, adhesion energies and interatomic distances in the silicene-(Cu, Ni) systems were determined by ab initio calculations.

An Ab Initio Study of Lithization of Two-Dimensional Silicon-Carbon Anode Material for Lithium-Ion Batteries.

This work is devoted to a first-principles study of changes in the structural, energetic, and electronic properties of silicene anodes during their lithium filling. Anodes were presented by silicene on carbon substrate and free-standing silicene. The ratio of the amount of lithium to silicon varied in the range from 0.

Study of the structure of a multicomponent salt melt using molecular dynamics modeling.

The composition of the electrolyte is critical in the electrodeposition of high-purity silicon. In this work, molecular dynamics modeling of the preparation of liquid salt melt KF-KCl-KI and a detailed study of its structure based on the method of statistical geometry have been performed. Partial radial distribution functions reflect the size of the ions under consideration and the averaged structure of the generated ionic subsystems.

Computer Test of a Modified Silicene/Graphite Anode for Lithium-Ion Batteries.

Despite the considerable efforts made to use silicon anodes and composites based on them in lithium-ion batteries, it is still not possible to overcome the difficulties associated with low conductivity, a decrease in the bulk energy density, and side reactions. In the present work, a new design of an electrochemical cell, whose anode is made in the form of silicene on a graphite substrate, is presented. The whole system was subjected to transmutation neutron doping.

Computational investigation of a promising Si-Cu anode material.

The lack of suitable anode materials is a limiting factor in the creation of a new generation of lithium-ion batteries. We use the molecular dynamics method to explore the processes of intercalation and deintercalation of lithium in the anode element, represented by two sheets of silicene, on a copper substrate. It is shown that the presence of vacancy-type defects in silicene increases the electrode capacitance, which becomes especially significant with bivacancies.

Atomistic simulations of methane interactions with an atmospheric moisture.

Methane is an extremely effective absorber of radiation, i.e., it is a relatively potent greenhouse gas, and the increased concentration of methane in the atmosphere must influence earth's radiation balance.