Anisotropic mechanical properties of Dodecanophene nanosheets with pre-existing cracks by molecular dynamics simulation: Uncovering orientation- and temperature-induced variations
Wei Li, Mohammad Azadi, Mohammad Azadi, Mohammad Azadi, Mohammad Azadi
TL;DR
This study uses simulations to explore how cracks and temperature affect the mechanical properties of Dodecanophene nanosheets, a new type of 2D carbon material.
Contribution
The first systematic investigation of pre-existing crack effects on Dodecanophene's fracture mechanics across extreme thermal conditions.
Findings
Dodecanophene nanosheets show anisotropic mechanical properties with higher stiffness in the y-direction and superior toughness in the x-direction.
Crack orientation significantly impacts mechanical degradation, with perpendicular cracks causing greater strength loss than parallel cracks.
Temperature strongly influences toughness, increasing by 160% at 200 K and decreasing by 65% at 1000 K.
Abstract
This work presents a comprehensive molecular dynamics simulation study investigating the anisotropic mechanical response and fracture mechanisms of defective Dodecanophene nanosheets, a novel two-dimensional carbon allotrope. Using the AIREBO-M reactive force field validated against Density Functional Theory (DFT) calculations, we systematically evaluate the effects of crack orientation (0°–90°), temperature-dependent behavior (200–1000 K), and pre-existing crack size (30–60 Å) on elastic modulus, tensile strength, fracture toughness, and energy absorption. The nanosheets exhibit clear anisotropy: the y-direction shows higher stiffness (562.41 GPa) and strength (148.38 GPa), while the x-direction shows superior toughness (34.53 GPa). Crack orientation plays a critical role, with perpendicular cracks causing severe degradation (48.0–54.0%) compared to moderate losses (16–24%) for…
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Taxonomy
TopicsGraphene research and applications · Carbon Nanotubes in Composites · Boron and Carbon Nanomaterials Research