Fracture characteristics of h-BN reinforced HDPE nanocomposite: experimental and atomistic modelling

K Kumar and SP Harsha and A Parashar, PHYSICA SCRIPTA, 100, 105950 (2025).

DOI: 10.1088/1402-4896/ae116f

The aim of this article is to investigate the fracture properties of hexagonal boron nitride (h-BN) reinforced high-density polyethene (HDPE) nanocomposite. The experimental investigations were performed in conjunction with atomistic simulations. To estimate the fracture toughness of developed nanocomposite single edge notch bend test was employed, whereas the interfacial effects were evaluated using the molecular dynamics based simulations. The single-edge notch bend test was performed to capture the load displacement relation of h-BN/HDPE nanocomposite as a function of h-BN weight fraction. It was revealed from the experiments that the increase in weight fraction of h-BN nanofillers enhances the fracture toughness of nanocomposite, and this increase ceases at a weight fraction of 3%. The improvement in the fracture toughness of h-BN reinforced HDPE is a function of uniform distributed nanofillers in the matrix. A higher weight fraction of h-BN nanofillers leads to reduced plasticity and fracture toughness in the nanocomposite. An optimum weight fraction in the range of 0.5% to 1.5% of the h-BN nanofillers help in enhancing the fracture toughness of the nanocomposite in conjunction with stiffness of the material. The molecular dynamics (MD) base simulation was performed to complement the experimental findings. The MD simulations were performed in conjunction with the reactive force field that can capture the bond breaking and forming in polymer chains. The interface also plays a crucial role in transferring the load from the matrix material to nanofiller. The inclusion of functionalized nanofillers help in enhancing the interfacial strength that significantly raises the fracture toughness of the nanocomposite.

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