Fig. 4: Comparison of AIMD and ML-MD stress/strain curves calculated for TiB2 at room temperature. | npj Computational Materials

Fig. 4: Comparison of AIMD and ML-MD stress/strain curves calculated for TiB2 at room temperature.

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

Fig. 4

The ML-MD tensile stresses, obtained using MLIP-[4], are plotted as a function of TiB2 elongation parallel to a [0001], b \([10\overline{1}0]\), and c \([\overline{1}2\overline{1}0]\) directions. The orange diamonds correspond to atomic scale ML-MD simulations (720 at), while the solid lines correspond to nanoscale ML-MD simulations (12,960–430,000 at), as defined at the beginning of this section. Note that the theoretical strength of defect-free crystal models represents an ideal upper bound of strength attainable in actual ceramics. Much lower stresses are expectable in experiments due to, e.g., nanostructural defects.

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