Year: 2025
Type: article
Abstract: One of the key trends in the development of materials science is the creation of composite materials. Composite materials may differ in composition, structure, characteristic size of components, and many other parameters. The purpose of creating composite materials is, first of all, to obtain a new material the properties of which differ from those of each of its components. This paper presents the results of the study of the formation of carbon and iron nanoheterostructures on a metal substrate. The study was conducted as a computer experiment using the molecular dynamics method implemented in the LAMMPS software package. The formation of a nanocomposite was carried out using an allotropic form of carbon and iron atoms, and the interaction of the components of the composite material with each other was provided by the multiparticle potential of the MEAM. The study showed the fundamental possibility of creating a carbon-iron composite structure on a metal substrate. Based on the results of computer experiments, a set of results was obtained that allow us to conclude the following: the flow of iron atoms creates a stable third layer of a composite material that completely covers the C60 fullerite layer and the substrate; an internal cavity forms between the iron substrate and C60 fullerites, and a small number of iron atoms from the third layer penetrate into the structure of the fullerene film; in rare cases, on the surface the third layer open cavities are formed and their sizes do not change during the relaxation of the system. Additional studies aimed at completely eliminating carbon atoms on the surface of the third layer and at establishing the effect of the relaxation time of a three-layer composite material on the behavior of non-deposited iron atoms require expanding the hardware capabilities of computing technology. The simulated composite material can find various applications in machine and instrument engineering, and in the creation of new types of transistors, including those with superconducting components.
Source: Химическая физика и мезоскопия
Language: English
Subfield: Organic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W4411882833