Parallel Computing for the Simulation of Deformation of Hexagonal Close- Packed Crystal (HCP)

AM Vlasova, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON PHYSICAL MESOMECHANICS. MATERIALS WITH MULTILEVEL HIERARCHICAL STRUCTURE AND INTELLIGENT MANUFACTURING TECHNOLOGY, 2310, 020349 (2020).

DOI: 10.1063/5.0034508

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.

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