On the Mechanical Properties and Thermal Stability of a Recently Synthesized Monolayer Amorphous Carbon

Abstract

Recently, the first synthesis of a freestanding monolayer amorphous carbon (MAC) was reported. MAC is a pure carbon structure composed of randomly distributed five, six, seven, and eight atom rings. MAC is structurally very stable and highly fracture resistant. Its electronic properties are similar to those of boron nitride. In this work, we have investigated the mechanical properties and thermal stability of MAC models using fully atomistic reactive molecular dynamics simulations. For comparison purposes, the results are contrasted against pristine graphene (PG) models of similar dimensions. Our results show that MAC and PG exhibit distinct mechanical behavior and fracture dynamics patterns. While PG, after a critical strain threshold, goes directly from elastic to brittle regimes, MAC shows different elastic stages between these two regimes. MAC is thermally stable up to 5368 K, which is close to the melting point of PG (5643 K). These exceptional physical properties make MAC-based materials promising candidates for new technologies, such as flexible electronics.

On the mechanical properties and fracture patterns of the nonbenzenoid carbon allotrope (biphenylene network): a reactive molecular dynamics study

“…This value is comparable to the melting point for the monolayer graphene (4095 K) and the amorphous monolayer graphene (3626 K). 55 Previous works have also predicted a melting point for graphene between 4000 K and 6000 K. [56][57][58] The complete BPN melting takes place at around 5000 K. Up to this critical value, the total energy curve does not show changes in the slope. The slope change observed between 3900 K-5000 K is related to a gain in kinetic energy due to the higher atom velocities in the gas-like phase.…”

“…This value is comparable to the one for pristine (4095 K) and amorphous graphene (3626 K). 55 Previous works have also predicted a melting point for graphene between 4000 K and 6000 K. [56][57][58] The BPN complete melting was observed around 5000 K.…”

“…BPN exhibits distinct fracture dynamics when contrasted to graphene. After the critical strain threshold, graphene directly transitions from an elastic to a brittle regime, 55 while BPN exhibits different deformable stages. As mentioned above, these stages are associated with the formation of other structural morphologies.…”

Mechanical properties of 3D printed macroscopic models of schwarzites

“…It represents a good compromise between computational cost and quality results. [ 66–68 ] Unlike previous works that used periodic boundary conditions, [ 5,39 ] all simulations were carried out using a finite box to mimic the loading conditions on the testing of the 3D‐printed macroscopic structures. The box was large enough to contain all the atoms, to avoid spurious replica interactions, and to avoid the suppression of lateral deformations.…”

Large‐Area Uniform 1‐nm‐Level Amorphous Carbon Layers from 3D Conformal Polymer Brushes. A “Next‐Generation” Cu Diffusion Barrier?

“…Indeed, several studies have focused on a-C films as a promising ultrathin material. [21][22][23][24][25][26] To date, sputtering, laser-assisted CVD, CVD growth on Ge (111) substrates, and electron-beam irradiated self-assembled monolayer films, have been studied and proposed as ultrathin a-C layers. [5,[21][22][23]26] Physical vapor deposition (PVD) methods, including sputtering and e-beam evaporation from graphite, have been utilized to yield a-C layers.…”