PSI - Issue 66

Mansi Gupta et al. / Procedia Structural Integrity 66 (2024) 122–134 Mansi Gupta et al. / Structural Integrity Procedia 00 (2025) 000 – 000

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Fig. 5. Atomic shear strain profiles at (a) 0 ps, (b) 600 ps, (c) 1095 ps.

Next, the atomic shear strains profiles of CSH gel are shown in Fig. 5. The atomic shear strain has been calculated by using LAMMPS and visualised through OVITO. Only the strain profiles at 0 ps, 600 ps, and 1096 ps are shown here. It has been observed that, at initial stages the majority of atoms experience little deformation and have dispersed strain values due to atomic configurations. With the implementation of load, the atomic strains get localised. As the crack grows with time, the strain localisation become more pronounced. At the later stages of loading, the higher strain regions intensify near the notch tip, but eventually get uniformly distributed throughout the span under the action of external load. The effect of loading on the overall displacement of CSH beam-like structure is observed to correlate the displacement profiles with the behaviour at macroscale. The y and z direction displacement contours are shown in Fig. 6 and Fig. 7 at 0 ps, 600 ps, and 1096 ps. A typical macroscale bending behaviour in y-direction is also observed at atomic scale. The localization of large displacements near the crack tip indicates progressive fracture. The displacement range reveals that there is not much difference in displacement magnitude in horizontal direction, which complies with the displacement characteristics at macroscale. A symmetrical displacement profile is observed