Parallel computing for the simulation of deformation of hexagonal close-packed crystal (HCP)

Modern materials science requires extensive development of parallel computing algorithms on supercomputers to solve a wide range of fundamental and applied problems at the atomistic level. The accumulation of new results, along with trivial experimental data and theoretical models, is facilitated by a number of software packages developed for this purpose. The main characteristics of plastic deformation in the case of poly- and nanocrystals of magnesium were calculated using the method of molecular dynamics on the URAN supercomputer (Ural branch of the Russian Academy of Sciences). Stress–strain curves for magnesium nanocrystals under high-speed deformation are constructed. The results are compared with experimental data. Various dislocation structures responsible for different levels of strength and plasticity of the nanocrystals under consideration are given.