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采用分子动力学模拟方法,研究了金纳米管沿不同晶向拉伸与压缩载荷下的力学性能,并分析了金纳米管的半径对其力学行为的影响.在模拟计算中,采用镶嵌原子势描述金原子之间的相互作用.模拟结果表明,在拉伸及压缩过程中,不同晶向的金纳米管力学性能相差较大,在拉伸和压缩载荷下金纳米管110向的屈服强度最大;在三个晶向100,110,111的金纳米管中,100晶向的金纳米管其屈服强度和杨氏模量都远远小于其他晶向.研究结果还发现,当纳米管的半径小于3.0nm时,金纳米管的屈服强度没有大的变化,而当半径大于3.0nm后,随着半径的增大,其屈服强度明显降低.
The molecular dynamics simulation method was used to study the mechanical properties of gold nanotubes under different tensile and compressive loadings, and the effect of the radius of gold nanotubes on their mechanical behavior was analyzed.In the simulation, The interaction between gold atoms is described.The simulation results show that the mechanical properties of gold nanotubes with different crystal orientations are quite different during the stretching and compressing process and the yield strength of the gold nanotubes 110 under tensile and compressive loading is the largest In the three orientations of 100, 110, and 111 gold nanotubes, the yield strength and Young’s modulus of 100-oriented gold nanotubes are much smaller than those of other orientations. The results also show that when the radius of nanotubes is less than 3.0 nm , The yield strength of gold nanotubes has not changed greatly, but when the radius is larger than 3.0nm, the yield strength of the gold nanotubes decreases obviously with the increase of the radius.