Modeling the Formation of Grain Boundaries as a Result of Two-Sided Crystallization Using Molecular Dynamics

This article considers the issues related to the correct description of the internal structure of grain boundaries in metals. We offered a mathematical model describing grain boundaries formation as a result of two-sided crystallization by applying molecular dynamics method with third-type boundary conditions for heat extraction (Newton-Richman law). In the construction of the interatomic potential, the embedded atom method (EAM) is used. The work offers an algorithm for generation of initial conditions for two adjacent grains with different crystal lattices orientation and melt between them. To detect defects and defective areas we use a central symmetry parameter. The system energy before and after the crystallization process is estimated.