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oai:figshare.com:article/34029961 2026-09-30T05:14:41Z category_1 category_915 category_7 category_8 category_12 category_16 category_873 category_39 category_46 category_734 category_931 category_106 category_132 category_134 portal_63 item_type_6 month_year_09_2026

Domain-Wall-Mediated Ultralow-Barrier Sliding and Pinning in Ferroelectric Moiré Superlattices Revealed by Machine Learning Jia-Wen Li (10511536) Sheng Meng (1412098) Xinghua Shi (517731) Jin Zhang (53297) Wei-Hai Fang (1268982) Biophysics Physical Sciences not elsewhere classified Medicine Microbiology Cell Biology Physiology Chemical Sciences not elsewhere classified Ecology Immunology Biological Sciences not elsewhere classified Information Systems not elsewhere classified Science Policy Infectious Diseases Virology vacancies already sufficient sulfur vacancies trigger moire ́ superlattices moire ́ pattern moire ́ deformation energetic analysis attributes dependent vacancy energy almost barrierless pathway learning molecular dynamics thermally driven sliding sliding proceeds along 2 </ sub rigid layer translation rigid translation microscopic dynamics scale rigid sliding process sliding ferroelectrics sliding barrier range sliding dynamical sliding barrier sliding ∼ 0 whose minimum using machine ultralow barrier reveal spontaneous results reveal relative velocities plane polarization motion appears mediated ultralow localized oscillations global drift ferroelectric mos entire bilayer directly reproduces constrained relaxation 300 k Sliding ferroelectrics built from stacked nonpolar monolayers enable out-of-plane polarization and unconventional switching via interlayer sliding, yet the microscopic sliding dynamics remain unclear. Using machine-learning molecular dynamics, we reveal spontaneous, thermally driven interlayer sliding in ferroelectric MoS₂ moiré superlattices, with relative velocities on the order of 1 m/s at 300 K. Instead of rigid translation of the entire bilayer, the motion appears as a global drift of the moiré pattern. Such thermally driven sliding is inconsistent with a meV/atom-scale rigid-sliding barrier. In contrast, when constrained relaxation is allowed, the sliding proceeds along an almost barrierless pathway that directly reproduces the global drift of the moiré pattern. Furthermore, sulfur vacancies trigger a sliding-to-pinning transition, with ∼0.1% S vacancies already sufficient to convert the long-range sliding into localized oscillations. This pinning originates from the stacking-dependent vacancy energy, whose minimum at the nodes of domain-wall networks defines pinning centers, as further supported by the dynamical sliding-to-pinning process. Energetic analysis attributes the thermally driven sliding-to-pinning transition to competition between defect-induced pinning and moiré deformation. These results reveal that the sliding process in strongly reconstructed moiré superlattices is governed by a domain-wall-mediated collective reconstruction pathway with an ultralow barrier, rather than rigid layer translation, deepening the understanding of microscopic dynamics in moiré superlattices and sliding ferroelectrics. 2026-09-30T00:00:00Z Text Journal contribution 10.1021/jacs.6c13431.s001 https://figshare.com/articles/journal_contribution/Domain-Wall-Mediated_Ultralow-Barrier_Sliding_and_Pinning_in_Ferroelectric_Moire_Superlattices_Revealed_by_Machine_Learning/34029961 CC BY-NC 4.0