Shock-wave propagation and reflection in semicrystalline polyethylene: A molecular-level investigation

RM Elder and TC O'Connor and TL Chantawansri and YR Sliozberg and TW Sirk and IC Yeh and MO Robbins and JW Andzelm, PHYSICAL REVIEW MATERIALS, 1, 043606 (2017).

DOI: 10.1103/PhysRevMaterials.1.043606

Semicrystalline polyethylene (PE) is attractive for a variety of mechanically demanding applications, where shock compression can occur. Although often highly crystalline, PE invariably contains nanoscale amorphous domains that influence shock propagation. Our objective in this work is to study the effects of such domains. To this end, we adopt a novel approach wherein we parametrize a simple continuum-level theory based on the shock impedance from molecular dynamics (MD) simulations. Using this theory, we predict how crystalline/amorphous interfaces attenuate shocks via energy reflection due to the impedance mismatch between the phases. The theory predicts that these interfaces attenuate weak shocks more effectively than strong shocks. We compare the theory to explicit nonequilibrium MD simulations of compressive shocks in semicrystalline PE containing nanometer-scale amorphous regions of varying size, where we analyze the pressure response and reflection of energy. The theory and simulations show good agreement for strong shocks (>= 1.0km/s), but for weak shocks (<1.0km/s) the simulations show enhanced energy reflection relative to the continuum predictions. Furthermore, the simulations show an effect not captured by the continuum theory: the size of amorphous regions is important. The theory assumes a sharp (discontinuous) interface between two bulk phases and a sharp change in thermodynamic and hydrodynamic quantities at the shock front. However, the simulations show that when amorphous domains are narrow-with widths comparable to the shock front-reflection is reduced compared to the predictions. We identify several nanoscale mechanisms that reduce the impedance mismatch, and thus reduce reflection, at thin amorphous domains. First, the two-wave elastic-plastic structure of shocks in crystalline PE allows the faster-moving elastic precursor wave to compress small amorphous domains before the plastic wave arrives. Second, confinement between stiff, ordered crystalline domains increases the stiffness and chain ordering in small amorphous regions. Moreover, in terms of stiffness the interfaces are similar in width to the shock front, which may contribute to the underprediction of the theory for weak shocks, where the shock front is widest. We conclude by discussing the significance of these results, namely, how they can be applied to tune shock attenuation for particular applications.

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