Fig. 5: A cartoon illustrates the proposed self-healing mechanism in AniHBr crystals with molecular dynamics simulations in the detwinned region.
From: Ferroelastic ionic organic crystals that self-heal to 95%
a–d Summary of the mechanism of ferroelastically assisted self-healing. A crystal is initially partially cracked along the a axis during the twinning (a) and is partially healed by compression along the b axis (b). The integrity of the crystal is restored; however, closer to the crack in the detwinned region, the structure includes locally disordered regions (c). Over time, the ions reorient to their thermodynamic favorable position (d). e Molecular dynamics simulation of AniHBr crystal under equilibration after tensile-compressive loads. The plot displays the time-dependent evolution of potential energy during thermodynamic equilibration at 325 K. f Atomic snapshots of a detwinned region corresponding to different time stamps. The ions are color-coded based on their orientation to enhance clarity. The color map represents the magnitude in angstroms relative to their equilibrium positions, with blue indicating 0 Å and yellow indicating 3 Å.
