Fig. 4 MFEP calculation. MFEP calculation. (A) MFEPs between defective (dislocation dipole) and defect-free lamellar structures in symmetric BCP thin film.

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Fig. 4 MFEP calculation. MFEP calculation. (A) MFEPs between defective (dislocation dipole) and defect-free lamellar structures in symmetric BCP thin film at χN = 20. The x axis represents the reaction coordinate α along the pathway, while the y axis shows the free energy difference from the starting defective morphology, in units of kBT. Morphologies of the initial defective (α = 0), transition, and final defect-free (α = 1) states are shown in insets. Periodicity, L, of lamellae varies from 1.655, 1.728, 1.8, 1.9, 2.0, to 2.1 Re (end to end distance of polymer chain). The system size in lateral direction varies accordingly to Lx = 6 L, while Ly and Lz are fixed at 8.275 and 1.655 Re, respectively. (B) Defect formation energy, ΔFd (free energy difference between states at α = 0 and α = 1, blue), and kinetic energy barrier, ΔFb (free energy difference between states at α = 0 and the transition state, black), in units of kBT, as a function of periodicity of lamellae. Each error bar shows the range from the average values. Ye Chan Kim et al. Sci Adv 2019;5:eaaw3974 Copyright © 2019 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution NonCommercial License 4.0 (CC BY-NC).