LAUSR

Abstract The physicochemical properties of surfaces have a great effect on the micro-morphologies of the crystal structures which are in contact with them. Understanding the interaction mechanism between the internal driving forces of the crystal and external inducing forces of the surfaces is the prerequisite of controlling and obtaining the desirable morphologies. In this work, the dynamic density functional theory was applied to construct the free energy functional expression of polyethylene (PE) lattice, and the micro-dynamic evolution processes of PE lattice morphology near the surfaces with different properties were observed to reveal the interaction mechanism at atomic scale. The results showed that the physical and chemical properties of the external surfaces synergistically affect the morphologies in both the defect shapes and the distribution of the defect regions. In the absence of the contact surfaces, driven by the oriented interactions among different CH2 groups, PE lattices gradually grow and form a defect-free structure. Conversely, the presence of contact surfaces leads to lattice defects in the interfacial regions, and PE lattice shows different self-healing abilities around different surfaces.