PSI - Issue 50

L.V. Stepanova et al. / Procedia Structural Integrity 50 (2023) 275–283 Author name / Structural Integrity Procedia 00 (2023) 000 – 000

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pure shear loads. The higher order coefficients m k a in the multi-point series expansion (5) for two types of the cracked specimens are determined. Namely for the central crack in the infinite plate and for the single edge notched specimen under mixed mode loading regime. 4. Molecular dynamics computations All the atomistic computations were produced in the molecular dynamics open-code LAMMPS. The results of atomistic simulations for the monocrystalline aluminum are shown in Fig.3 where morphology of the deformation in the plane medium with the crack under mixed mode loading is presented. The comparison of solutions defined by the formulae (5)-(8) and the atomistic stress field computed in LAMMPS is given in Figs. 4 and 5. The blue points show the atomistic distributions and the red lines are plotted in accordance with the theoretical solution (5) – (8). One can observe that the distributions are in good compliance. There is a good qualitative and quantitative coincidence of atomistic and continuum stress distributions.

Fig. 3. Morphology of the deformation in the plane medium with the crack (monocrystalline aluminum) : the first row presents the distributions of 11  at 5 ps, 10 ps and 15 respectively; the second row presents the distributions of 12  at 5 ps, 10 ps and 15 respectively, the third row presents the distributions of 22  at 5 ps, 10 ps and 15 respectively   0.01 e M  .