温度对石墨烯条带拉伸力学性能影响的模拟研究

利用分子动力学模拟,分析了单层石墨烯条带在热力学温度1K,800K]范围内拉伸力学性能对条带手性,宽度及模拟温度的依赖性.结果表明,相同条件下锯齿型石墨烯条带较扶手椅型石墨烯条带具有更大的弹性模量及拉伸强度;条带宽度的增加对弹性模量有较小影响,但拉伸强度随宽度的增加有明显变化;石墨烯条带拉伸强度随温度的升高而减小,均匀变温模拟条件下拉伸强度较室温恒温模拟结果有所变化,且温度变化率是影响拉伸强度的因之一.

Atomistic simulations of temperature dependences of tensile mechanical for graphene nanoribbons

The molecular dynamics simulation was used to investigate the tensile mechanical behavior of graphene nanoribbons （GNRs） which was influenced by the temperature from 1 K to 800 K.The simulation results showed that the chirality and width of GNRs have the obviously effect on tensile mechanical properties.From the analysis results,we can see that the Young＇s modulus and tensile strength of Zigzag GNRs （ZGNRs） are larger than that of Armchair GNRs （AGNRs）;furthermore,the Young＇s modulus and the tensile strength have a significant size effect on the width of GNRs.In addition,the tensile mechanical properties of GNRs are strongly depending on temperature.The tensile strength decreases with the increases of the temperature,and the values of uniform variable of the temperature are different from those of stationary temperature.At the same time,the temperature variable speed is one of the factors which influence the tensile strength of GNRs.