FRACTURE PROPERTIES OF MULTIDIMENSIONAL CARBON-BASED MATERIALS [Poster #16]

We perform steered molecular dynamics tensile studies [1] on carbon-based low dimensional materials including carbyne, cyclo[18]carbon, carbon nanotubes, and hybrid structures. We study the response of these materials to quantify the maximum stress, strain, and force required for fracture. We then use density functional theory to study the electron density distributions at different strains in low-dimensional materials to validate the molecular dynamics fracture predictions. This study predicts the fracture and mechanical properties of carbon-based low dimensional materials that will help with applications such as nanodevices and nanocomposites.

[1] Eaton, A. L., Fielder, M., and Nair, A. K., 2022, "Mechanical and thermal properties of carbon-based low-dimensional materials," MRS Bulletin, 47, pp. 1001-1010.
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