Yefimova K. Theoretical investigation of intercalation processes of layered structures by computer simulation

The main principles of generalized physical model of intercalation process of nanotechnology of compound with layered structure are formulated. For the first time the mathematical model are worked out on the base of there principles with using randomwalk method, algoritming of the model are carried out, and its computer programs complex are developed. This program complex model the most essential technological stage of intercalation and bi-intercalation processes - a transfer of intercalations particles in layered structure. A comparison of realized computing results with natural experiment ones confirms an adequacy of used imitating approach. The influence of diffusion coefficient and drift velocity on the motion of intercalate front in body of layered structure are investigated. It is proved, that drift-component of flow intensifies considerably the intercalation process in comparison with a diffusion contribution. On the base of these investigations the recommendations about production of equilibrium intercalates and optimization of a mode of nanotechnology of layered d-transition metal dihalcogenides are presented. The influence of interlayer and interatomic interaction on a course passage of intercalation process of atomic hydrogen to the layered structures are investigation with pseudopotential approach. It is showed, that the above mention system may be intercalated by bigger quantity of hydrogen in calculation on unit cell under preservation of initial composition and structural character of layered structure.