Effect of Angle, Temperature and Vacancy Defects on Mechanical Properties of PSI-Graphene

The PSI-graphene, a two-dimensional structure, was a novel carbon allotrope. In this paper, based on molecular dynamics simulation, the effects of stretching direction, temperature and vacancy defects on the mechanical properties of PSI-graphene were studied. We found that when PSI-graphene was stretched along 0 degrees and 90 degrees at 300 K, the ultimate strength reached a maximum of about 65 GPa. And when stretched along 54.2 degrees and 155.2 degrees at 300 K, the Young's modulus had peaks, which were 1105 GPa and 2082 GPa, respectively. In addition, when the temperature was raised from 300 K to 900 K, the ultimate strength in all directions was reduced. The fracture morphology of PSI-graphene stretched at different angles was also shown in the text. In addition, the number of points removed from PSI-graphene sheet also seriously affected the tensile properties of the material. It was found that, compared with graphene, PSI-graphene didn't have the negative Poisson's ratio phenomenon when it was stretched along the direction of 0 degrees, 11.2 degrees, 24.8 degrees and 34.7 degrees. Our results provided a reference for studying the multi-angle stretching of other carbon structures at various temperatures.