Fig. 5. Reconstruction of defect energy profiles from mean force calculations.

a Energy profile along the $I_2^{\mathrm{C15}}\to I_2^{\mathrm{NP}}$ SIA transition pathway in bcc Fe. Comparison of the total energy NEB calculations with the mean force integration over the confidence region ${\nu }_{\mathrm{MCD}}$ defined by different distortion score cutoff. The calculations are performed using Marinica EAM potential^38,45. b Evolution of the defect structure along the $I_2^{\mathrm{C15}}\to I_2^{\mathrm{NP}}$ transition path provided by the distortion scores based on the robust MCD analysis. The stratified defect structures are shown for the cutoff distortion scores d_RB = 3.9 (full defect cluster), d_RB = 12 and d_RB = 17. The atoms are coloured according to their distortion scores. The colour code corresponds to the scale bar provided in d. The depicted atomic clusters are oriented along the 〈111〉 direction. c Energy profile of the screw $\frac{1}{2}⟨111⟩$ dislocation dipole glide in {110} plane in bcc Fe. Comparison of the total energy NEB calculations with the mean force integration over the confidence region ${\nu }_{\mathrm{MCD}}$ defined by different distortion score cutoffs. The calculations are performed using Ackland-Mendelev EAM potential⁴⁴. d The stratified structures of the dislocation cores with different distortion score d_RB based on the robust MCD analysis. The critical MCD threshold of the bulk structure is d_RB = 2.9. The atoms are coloured according to their distortion scores. The depicted structures are oriented along the 〈111〉 direction.