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Complex strain status can exist in 2D materials during their synthesisprocess, resulting in significant impacts on the physical and chemicalproperties. Despite their prevalence in experiments, their influence on thematerial properties and the corresponding mechanism are often understudied dueto the lack of effective simulation methods. In this work, we investigated theeffects of bending, rippling, and bubbling on the ferroelectric domains inIn2Se3 monolayer by density functional theory (DFT) and deep learning moleculardynamics (DLMD) simulations. The analysis of the tube model shows that bendingdeformation imparts asymmetry into the system, and the polarization directiontends to orient towards the tensile side, which has a lower energy state thanthe opposite polarization direction. The energy barrier for polarizationswitching can be reduced by compressive strain according DFT results. Thedynamics of the polarization switching is investigated by the DLMD simulations.The influence of curvature and temperature on the switching time follows theArrhenius-style function. For the complex strain status in the rippling andbubbling model, the lifetime of the local transient polarization is analyzed bythe autocorrelation function, and the size of the stable polarization domain isidentified. Local curvature and temperature can influence the localpolarization dynamics following the proposed Arrhenius-style equation. Throughcross-scale simulations, this study demonstrates the capability ofdeep-learning potentials in simulating polarization for ferroelectricmaterials. It further reveals the potential to manipulate local polarization inferroelectric materials through strain engineering.

Ferroelectric Domain and Switching Dynamics in Curved In2Se3: First Principle and Deep Learning Molecular Dynamics Simulations