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

School of Mechanical Engineering, University of Science and Technology Beijing, Beijing 100083, China
China Nuclear Power Technology Research Institute Co., Ltd., Reactor Engineering and Safety Research Center, Shenzhen 518031, China
Nuclear Engineering and Radiological Sciences, University of Michigan, Ann Arbor, MI 48108, USA
Authors to whom correspondence should be addressed.
Crystals 2019, 9(5), 238;
Received: 30 March 2019 / Revised: 29 April 2019 / Accepted: 4 May 2019 / Published: 6 May 2019
(This article belongs to the Special Issue Graphene Mechanics)
PDF [3282 KB, uploaded 6 May 2019]


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° and 90° at 300 K, the ultimate strength reached a maximum of about 65 GPa. And when stretched along 54.2° and 155.2° 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°, 11.2°, 24.8° and 34.7°. Our results provided a reference for studying the multi-angle stretching of other carbon structures at various temperatures. View Full-Text
Keywords: PSI-graphene; mechanical properties; stretching direction; fracture morphology; vacancy defects PSI-graphene; mechanical properties; stretching direction; fracture morphology; vacancy defects

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Xie, L.; Sun, T.; He, C.; An, H.; Qin, Q.; Peng, Q. Effect of Angle, Temperature and Vacancy Defects on Mechanical Properties of PSI-Graphene. Crystals 2019, 9, 238.

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