Fig. 7: Representative ML-MD snapshots of TiB2 strained along \([\overline{1}2\overline{1}0]\) at 300K. Upper (x-1), middle (x-2), and lower (x-3) panels show results of simulations over different lengthscales. | npj Computational Materials

Fig. 7: Representative ML-MD snapshots of TiB2 strained along \([\overline{1}2\overline{1}0]\) at 300K. Upper (x-1), middle (x-2), and lower (x-3) panels show results of simulations over different lengthscales.

From: Machine-learning potentials for nanoscale simulations of tensile deformation and fracture in ceramics

Fig. 7

Key deformation stages: a bond elongation in the loaded direction, b onset of crack nucleation, and c fracture. Thin slices of the nanoscale d S1 and e S4 supercells color-coded based on volumetric strain (using the corresponding equilibrium structure as reference). Red (blue) regions denote high tensile (compressive) strain.

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