It all started a few years ago with the development of a methodology for calculating the hardness of coatings. Of particular interest to Yuri Rusalev, an engineer at the frontier laboratory of X-ray Spectral Nanometrology at the SFedU International Research Institute of Intelligent Materials, Candidate of Physical and Mathematical Sciences, in these studies are carbon coatings, which not only significantly improve the mechanical properties of materials – they reduce friction and increase wear resistance, but also often have an attractive appearance.

So, after several years of research in this field, the young scientist created a technique, the feature of which is the possibility of computer simulation of the nanoindentation process, a standard method for studying the hardness of materials. In traditional experiments, a specially shaped diamond needle (indenter) is pressed into the material, and the device records the dependence of the applied force on the depth of penetration. The scientists were able to reproduce this process digitally by creating a virtual analogue of the indenter, which allows them to obtain accurate data on coating properties without expensive laboratory tests. The work was carried out in the Lammps program, a free package for classical molecular dynamics.

An important achievement was the application of this technique by colleagues from the Ufa University of Science and Technology to study carbon deposition on nickel. In the course of the work, it was possible to study in detail the process of destruction of the coating under load, calculate its key properties and analyze the formation of cracks. These data are of fundamental importance for the development of new, more advanced coatings.

"Multilayer composite systems are of particular practical interest. For example, a combination of an iron base, a nickel intermediate layer and an upper carbon coating. Iron provides basic mechanical properties, nickel protects against corrosion, and the carbon coating not only further enhances corrosion resistance, but also increases hardness by three times compared to pure nickel. At the same time, all the advantages are achieved with minimal weight gain due to thin–layer application," says Yuri Rusalev.

Such innovative coatings are already being used in a wide variety of fields, from heavy industry, where they protect critical parts in shock absorbers and other mechanisms from wear, to the jewelry industry. A prime example is the premium Casio DLC-coated watch (Diamond-Like Carbon). Even in sports equipment, such as bicycle forks, special coatings significantly reduce friction and increase wear resistance.

From an economic point of view, the use of such functional coatings is much more profitable than using more expensive corrosion-resistant materials as a base. The developed computer modeling technique opens up new opportunities for accelerated development and optimization of protective coatings with specified properties for various industries.

Currently, the research team continues to work on adapting the technique for other types of coatings and expanding the possible applications of this promising technology.

The results of the research conducted as part of the implementation of the strategic project "Full-cycle technologies for the rapid development of functional materials under the control of artificial intelligence" of the SFedU Priority 2030 program (national project "Youth and Children") are presented in the scientific journal Surfaces and Interfaces.