The influence of temperature and strain rate on the mechanical properties of graphene-like C4N3 structure

AE Senturk, JOURNAL OF THE FACULTY OF ENGINEERING AND ARCHITECTURE OF GAZI UNIVERSITY, 37, 1483-1491 (2022).

DOI: 10.17341/gazimmfd.761601

Purpose: In this manuscript, the influences of various temperatures along the different loading directions and various strain rates on the mechanical properties of graphene-like C4N3 structure were systematically studied, using molecular dynamics (MD) simulations. Theory and Methods: In this manuscript, LAMMPS package, which is open- source MD software, was utilized for implementing all MD simulations of graphene-like C4N3 structure. To calculate the mechanical properties, the physical model of this structure consisting of 6827 atoms was built with approximately 15 nm in length and 15 nm in width. To achieve the mechanical properties of graphene-like C4N3 structure, uniaxial tensile test was implemented for loading condition at 300 K. Results: As a result of this investigation, the mechanical properties (ultimate tensile strength, Young's modulus and failure strain) of graphene-like C4N3 structure gradually decrease with increasing the temperature from 200 K to 900 K. It can be assert that the mechanical properties of graphene-like C4N3 structure is isotropic along armchair and zigzag directions. The mechanical properties of graphene-like C4N3 structure indicate an increasing trend, as the strain rate increases from 10(7) s(-1) to 10(9) s(-1). MD simulation results indicate graphene-like C4N3 structure shows brittle failure mechanism at 300 K because the rupture and initial debonding of this structure happen at so close strain level. Conclusion: According to the results of MD simulations, graphene-like C4N3 structure shows ultra high mechanical properties. The cohesive energy of this structure is negative, which confirms that graphene-like C4N3 structure structure is energetically stable. For graphene-like C4N3 structure, the lower mechanical properties values occur at higher temperatures since the atomic bonds become weaker. In addition, when the strain rate increases, the ultimate tensile strength, Young's modulus and failure strain of graphene-like C4N3 structure show an increasing trend.

Return to Publications page