Deformation Features of Magnesium 1(1)over-bar01- and 0001-Nanocrystal with Hydrogen and Vacancies

AM Vlasova, PROCEEDINGS OF THE ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES, 2051, 020321 (2018).

DOI: 10.1063/1.5083564

Molecular dynamics (MD) simulations were performed for the nanocompression loading of nanocrystalline magnesium modeled by an interatomic potentials of the embedded atom method (EAM) and angular dependence (ADP). Atomistic modeling of high-speed deformation (v = 3 x 10(8)s(-1)) of magnesium 1 (1) over bar 01 - and 0001-nanoctystals with defects (impurity atoms and vacancies) was carried out. Deformation curves were computed. Calculated strength characteristics using different potentials of magnesium are compared with each other. The influence of vacancies and hydrogen atoms on the shape of deformation curves and strength characteristics was shown. Mechanisms explaining the behavior of the deformation curve for magnesium nanocrystals with 5% hydrogen and 5% vacancies were proposed.

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