Mechanisms of Formation and Modeling of the Refractory Compound Film Structures

In this work, the molecular dynamics method was used for modeling the formation of critical nuclei at the initial stage. The deposition of a titanium nitride film on an iron substrate was chosen as a model object. The 2NN MEAM multiatomic potential was used to calculate the interaction between atoms. Simulations of N and Ti atom deposition on an Fe(100) substrate were carried out using the MPI version of the open-source program LAMMPS (Molecular Dynamics Simulator). The substrate was modeled as a semi-infinite crystal with a frozen lower atomic layer, periodic boundary conditions at the lateral crystal sides, and a free deposition surface.