Fig. 4: Dislocation buckling transition energy barriers.

a An example of a free energy profile of one dislocation calculated under a normal load of \(0.4\,{{{{{\rm{GPa}}}}}}\) at the initial configuration (prior to sliding). The inset shows a 1 ns atomic out-of-plane motion trajectory of the dislocation during the equilibrium simulation. b The number density distribution of finite transition energy barrier dislocations (spatially averaged over six equidistant slider positions along one sliding period) calculated under normal loads of 0 (black bars) and \(0.4\,{{{{{\rm{GPa}}}}}}\) (red bars). c The average transition energy barrier as a function of normal load. The average values (full symbols) and error bars (standard deviation of the distribution presented in panel (b) are calculated at the initial configuration over all dislocations of transition energy barriers above 0.0026 eV. The empty data points represent the spatial average results (over six interlayer positions within the sliding period), producing essentially the same results within the given error bars. The inset shows the number of dislocations with barriers smaller (full red circles) or higher (full black squares) than 0.0026 eV, as a function of normal load. The empty symbols present the spatially averaged results. d Correlation between dislocation corrugation and its transition energy barrier calculated under normal loads of 0 (black squares) and \(0.4\,{{{{{\rm{GPa}}}}}}\) (red circles). The calculation is performed separately for each dislocation, spatially averaged over six equidistant slider positions along one sliding period as in panel b. The error bars represent the corresponding standard deviation. All calculations presented in this figure were performed at \(T=300\,{{{{{\rm{K}}}}}}\).