Abstract
Despite tremendous efforts being devoted to the study of the deformation behavior of polyethylene, the deformation mechanism of an amorphous polyethylene polymer under cycle shear-loading remains largely unknown. Here, we report the cycle shear deformation mechanism of an amorphous polyethylene polymer using molecular dynamics (MD) simulations. The stress–strain behaviors, including the elastic, yield, strain hardening, and strain softening regions, are qualitatively in agreement with the previous results. The values of the yield stress, Young's modulus and ultimate strength obtained from MD simulations are consistent with the previous data. The effects of the shear strain rate, temperature, and cycle shear-loading number on the stress–strain behaviors are investigated. Higher strain rate and a lower temperature result in a higher strength in the amorphous polyethylene polymer, attributed to the agglomeration of high local strains. With the increase of the cycle shear-loading number, the high strain region gradually expands from the upper and lower surface to the interior of the polyethylene polymer matrix, which provides the origin of crack initiation. The energy contributions are used in elucidating the inherent deformation mechanisms within the elastic, yielding, strain hardening, and strain softening regions, and the variation trend of energy is consistent with the stress–strain response.
Highlights
Polymers, due to their good processing performances and excellent mechanical properties, have an important role in industrial materials
A large number of reports have dealt with the plastic deformation within amorphous polymers, where the shear stress drives plastic deformation in glassy polymers to induce structural change.[13]
We investigate the elastoplastic properties and deformation behaviors of amorphous polyethylene under shear loading using molecular dynamics (MD) simulations
Summary
Due to their good processing performances and excellent mechanical properties, have an important role in industrial materials. The exibility of tuning a polymer's properties comes from a number of available degrees of freedom: choice of monomers, branching, tacticity, copolymers, blends and composites.[1,2,3] Here, the common material polyethylene is selected as the object of study. Through the computational simulation of polymers, the complex behavior of highly complex polymeric systems can be understood deeply. Coarse grain techniques using united atoms[4,5,6,7,8,9,10,11,12] have been widely used to simulate polymer systems and obtain deformation behaviour at different lengths and time scales. Shear stress could alter the exing of dihedral angles, leading to the formation of local
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