On the mechanical properties of novamene: A fully atomistic molecular dynamics and DFT investigation

Abstract

We have investigated through fully atomistic reactive molecular dynamics and DFT simulations, the mechanical properties and fracture dynamics of novamene, a new 3D carbon allotrope structure recently proposed. Our results showed that novamene is an anisotropic structure with relation to tensile deformation. Although novamente shares some mechanical features with other carbon allotropes, it also exhibits distinct ones, such as, extensive structural reconstructions (selfhealing effect). Novamene presents ultimate strength (~ 100 GPa) values lower than other carbon allotropes, but it has the highest ultimate strain along the z-direction (~ 22.5%). Although the Young's modulus (~ 600 GPa) and ultimate strength values are smaller than for other carbon allotropes, they still outperform other materials, such as for example silicon, steel or titanium alloys. With relation to the fracture dynamics, novamene is again anisotropic with the fracture/crack propagation originating from deformed heptagons and pentagons for x and y directions and broken sp 3 bonds connecting structural planes. Another interesting feature is the formation of multiple and long carbon linear chains in the final fracture stages

Three-dimensional carbon nanotube networks from beta zeolite templates: Thermal stability and mechanical properties

“…All deformation tests were performed using the ReaxFF force field [33], with a time step of 0.25 fs. The overall methodology applied here has been successfully used to study other carbon nanostructures [8,9,36].…”

“…The search for new carbon-based nanostructures remains a very active research area [1][2][3][4][5][6][7][8][9][10]. These novel structures can have different dimensionalities (0D, 1D, 2D, and 3D) and exhibit a wide range of electrical, thermal, and mechanical properties [11,12].…”

Mechanical and energy-absorption properties of schwarzites

“…The inset shows one example of these reconstructions for the G8bal at 90% strain. LAC formation is a common feature in the simulations of fractured carbon-based materials, such as carbyne [62], novamene [63] and protomene [64], etc., and have been experimentally observed [65][66][67][68]. The structures of the P family presents a brittle behavior, which was also reported by Jung and Buehler [39] for similar structures.…”

Three-dimensional mechanical parts reconstruction technology based on two-dimensional image

“…However, their positioning accuracy is poor, and feature extraction and description are difficult. However, the number of small-scale features is large, and the information contained in them is small, so a strong constraint criterion and matching strategy 32,33 are needed to overcome the ambiguity matching and improve the efficiency of operation. Good matching features should have the ability of distinguishing, invariance, stability, uniqueness, and effectively solving the ambiguity matching.…”