Atomistic investigation of functionalized polyethylene-alumina interfacial strength and tensile behaviour

We study the adhesion and tensile behaviour of bi-layer interfaces comprising polyethylene, doped with carbonyl hydroxyl functional groups emanating from ozone treatment, α-Al2O3 by means density theory classical atomistic modelling. The results show that deformations are localized within polymer comprise chain slip, disentanglement detachment substrate, where only latter is notably affected doping. binding energies excess forces associated alumina substrate order 1.7 eV 1 nN, respectively, for both types. Although such do not affect maximum peak stress notably, they give rise to spikes in traction-separation curves following fibril formation promote increased total work fracture.