HAN Tong-wei | HE Peng-fei| WANG Jian|WU Ai-hui, . Molecular dynamics simulation of a single graphene sheet under tension. New Carbon Mater., 2010, 25(04): 261-266.
Citation:
HAN Tong-wei | HE Peng-fei| WANG Jian|WU Ai-hui, . Molecular dynamics simulation of a single graphene sheet under tension. New Carbon Mater., 2010, 25(04): 261-266.
HAN Tong-wei | HE Peng-fei| WANG Jian|WU Ai-hui, . Molecular dynamics simulation of a single graphene sheet under tension. New Carbon Mater., 2010, 25(04): 261-266.
Citation:
HAN Tong-wei | HE Peng-fei| WANG Jian|WU Ai-hui, . Molecular dynamics simulation of a single graphene sheet under tension. New Carbon Mater., 2010, 25(04): 261-266.
Faculty of Science, Jiangsu University, Zhenjiang 212013, China;
2.
School of Aerospace Engineering and Applied Mechanics, Tongji University, Shanghai 200092, China;
3.
School of Mechanical and Aerospace Engineering|The Queen's University of Belfast, Belfast BT9 5AH, UK
Funds:
Scientific Research Foundation for Advanced Talents of Jiangsu University of China (10JDG034) , and the Key Program of the Shanghai Committee of Science and Technology(09JC1414400)
The tensile mechanical properties of zigzag and armchair single graphene sheets were investigated by molecular dynamics simulation using the Tersoff bond-order interatomic potential. The tensile stressstrain curves of the sheets were obtained and analyzed. The deformation mechanism of the sheets under tension was also studied. Results show that the sheets are not perfectly flat after relaxation, but exhibit microscopic corrugations such as waves and ripples. The Young’ s modulus of the zigzag and armchair sheets are 1031.36GPa and 1058.42GPa, respectively, which are in very good agreement with results reported in the literature. It is also found that the defects are formed at the edges of graphene sheets under tension. These are induced by the transformation of the hexagonal carbon rings into pentagons. With a further increase in strain and number of defects, the graphene sheets finally fail through bond breaking.