Abstract We study the adhesion and tensile behaviour of bi-layer interfaces comprising polyethylene, doped with carbonyl and hydroxyl functional groups emanating from ozone treatment, and α - Al 2 O 3 by means of density functional theory and classical atomistic modelling. The results show that the deformations are localized within the polymer and comprise chain slip, disentanglement and detachment from the substrate, where only the latter is notably affected by the doping. The binding energies and excess forces associated with the detachment of functional groups from the alumina substrate are of the order of 1.7 eV and 1 nN, respectively, for both types. Although such forces do not affect the maximum peak stress notably, they give rise to spikes in the traction-separation curves following the fibril formation and promote increased total work of fracture.

中文翻译：

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功能化聚乙烯-氧化铝界面强度和拉伸行为的原子研究

摘要 我们通过密度泛函理论和经典原子模型研究了双层界面的粘附和拉伸行为，该界面包含聚乙烯，掺杂有臭氧处理产生的羰基和羟基官能团，以及 α - Al 2 O 3。结果表明，变形位于聚合物内，包括链滑移、解缠结和与衬底的分离，其中只有后者受到掺杂的显着影响。对于这两种类型，与官能团从氧化铝基底脱离相关的结合能和过剩力分别约为 1.7 eV 和 1 nN。虽然这样的力不会显着影响最大峰值应力，