Mechanical Properties of Protomene: A Molecular Dynamics Investigation

TL;DR

This study investigates the mechanical properties of protomene, a novel carbon allotrope, using molecular dynamics simulations, revealing its stability and anisotropic strength characteristics under tensile strain.

Contribution

First detailed molecular dynamics analysis of protomene's mechanical behavior, highlighting its stability and anisotropic strength properties.

Findings

Protomene is stable at room temperature.

Highest ultimate strength (~110 GPa) in x-direction.

Maximum strain (~25%) before fracture in z-direction.

Abstract

Recently, a new class of carbon allotrope called protomene was proposed. This new structure is composed of sp2 and sp3 carbon-bonds. Topologically, protomene can be considered as an sp3 carbon structure (~80% of this bond type) doped by sp2 carbons. First-principles simulations have shown that protomene presents an electronic bandgap of ~3.4 eV. However, up to now, its mechanical properties have not been investigated. In this work, we have investigated protomene mechanical behavior under tensile strain through fully atomistic reactive molecular dynamics simulations using the ReaxFF force field, as available in the LAMMPS code. At room temperature, our results show that the protomene is very stable and the obtained ultimate strength and ultimate stress indicates an anisotropic behavior. The highest ultimate strength was obtained for the x-direction, with a value of ~110 GPa. As for the ultimate strain, the highest one was for the z-direction (~25% of strain) before protomene mechanical fracture.