Modeling of a defect in a nickel monocrystal using the molecular dynamics method

The article uses the molecular dynamic method (MD) to study the stress-strain state near the tip of the defect, which makes it possible to analyze the crystal structure at the nano- and microscopic levels, which makes it possible to identify and characterize the main patterns of the appearance and growth of defects in bodies under load. Based on the computational experiments carried out, it has been established that with the atomistic and continuum approaches in the mechanics of fracture, their joint use is possible when modeling the deformation processes in the elastic mode of deformation. This article presents the results of a computational experiment in the MD package LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) to compare the atomic and continuum approaches. As a solution to continuum mechanics, the asymptotic expansion according to M. Williams is given. A nickel single crystal with a face-centered cubic lattice (FCC) was selected as an experimental sample.