The study of grain boundary structure using molecular dynamics method

The paper discusses problems related to the description of grain boundary structure in polycrystalline materials. A mathematical model that describes intergranular boundary formation as a result of bidirectional crystallization is developed and numerically implemented using the molecular dynamics method. The EAM-type interatomic interaction potential is used as a defining relation. Apart from it, the problem of the initial configuration generation of the atomic system is solved which made it possible to ensure the equilibrium of solid and liquid phases. Heat removal from the boundaries of the simulated area is carried out. The obtained structure is analyzed using the central symmetry parameter, as well as by estimating the boundary energy in comparison with the crystalline part of the simulated region. It is shown that the developed model can be used for the simulation of special boundaries.