Evolution of the microstructure of amorphous polyethylene under friction-induced plastic flows: A reactive molecular investigation

T Zheng and JX Gu and Y Zhang and HC Zhang, JOURNAL OF CHEMICAL PHYSICS, 159, 104309 (2023).

DOI: 10.1063/5.0167051

The plastic flow of ultra-high molecular weight polyethylene (UHMWPE) at a frictional interface, which is critical to the wear behavior, was investigated by reactive molecular dynamics simulations. The UHMWPE substrate was found to experience various deformations during the friction process. First, some polyethylene (PE) chains could detach from the substrate because of their rapid movement. Second, the frequent motion of PE chains also resulted in the intermittent formation and breaking of cavities between intermolecular PE chains. These deformations were more obvious on a surface with a convex protrusion, where the plowing effect exacerbated the cavitation and elastic deformation of PE chains. Correspondingly, the plastic flow in turn reconstructed the convex protrusion by displacing the surface atoms on the Fe slab. The plastic flow of PE chains broke the C-C bonds, and the carbon moieties were then chemically bonded onto the metal surface. A rapid change of atomic charge, hence, happened when the bonds broke. Meanwhile, PE chains release short alkyl radicals gradually after bond breakage, indicating gradual wear of the substrate during friction. This work provides molecular insight into the evolution of interfacial microstructure under plastic flow on a UHMWPE substrate.

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