Molecular dynamic modeling of stress fields in plates with a central crack made of materials with a face-centered cubic lattice

K. A. Mushankova   ; L. V. Stepanova

Vestnik Samarskogo universiteta. Estestvennonaučnaâ seriâ, Tome 27 (2021) no. 4, pp. 68-82

Résumé

The purpose of this study is to determine the stress-strain state at the atomistic level using molecular dynamic modeling of the structure of the material, which were selected as single crystals of copper and aluminium. A series of computational experiments were carried out on plates with a central crack in the LAMMPS open code. Also, LAMMPS conducted experiments on cubic samples from the same materials to find the tensor components of elastic modules. The visualizations obtained in the OVITO software package are shown, which show the distribution of stress tensor components over different time steps for copper and aluminum single crystals. The work presents graphs showing the dependence of the stress tensor components on the polar angle, obtained by atomistic and classical approaches. The comparison showed that the stress fields at the nanoscale level are in good agreement with their macroscopic magnitudes, so a continuum approach can be applied at the atomistic level.

Détail

Keywords: molecular dynamics approach, normal loading, embedded atom potential (EAM), crack propagation.

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