Reinforcing aluminum nanocomposites with 3D carbon honeycombs: A molecular dynamics study on nanofiller morphology

B Faria, MATERIALS TODAY COMMUNICATIONS, 48, 113262 (2025).

DOI: 10.1016/j.mtcomm.2025.113262

Strengthening mechanisms of Al nanocomposites reinforced with 3D carbon honeycomb (CHC) nanofillers of varying aspect ratios were investigated using molecular dynamics. Nanocomposites with CHC nanofillers of increasing aspect ratio were subjected to tensile and compressive loading. Stress-strain curves and key mechanical properties were derived for each nanocomposite. Detailed deformation mechanisms were then compared to those in pure Al. The simulations reveal that the aspect ratio and orientation of the nanofillers significantly influence both the recrystallization process and the formation of a stacking fault network within the unloaded nanocomposites. Low-aspect-ratio nanofillers generate localized stacking faults, while high-aspect-ratio nanofillers promote a network of intersecting stacking faults. Under compressive loading, the nanofillers hinder dislocation motion, delaying the onset of plastic deformation and increasing yield strength. Tensile loading results show the reinforcing effects of the nanofillers are highly dependent on loading direction, with higher aspect ratios demonstrating improved load distribution and stress localization near the nanofiller. Overall, aspect ratio and orientation of the nanofiller relative to loading direction and its interaction with crystallographic imperfections were found to be critical factors in strengthening of the nanocomposites. Valuable insights are provided here into the design of Al-CHCs nanocomposites with tailored mechanical properties for advanced structural applications.

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