金纳米管力学性能的分子动力学模拟  

Molecular dynamics simulation on mechanical properties of gold nanotubes

作　　者：苏锦芳[1] 宋海洋[1] 安敏荣[1] 

机构地区：[1]西安邮电大学理学院,西安710121

出　　处：《物理学报》2013年第6期115-119,共5页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:10902083);教育部新世纪优秀人才支持计划(批准号:NCET-12-1046);陕西省青年科技新星计划项目(批准号:2012KJXX-39)资助的课题~~

摘　　要：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 tensile and compressive mechanical properties of gold nanotubes in different crystal orientations as well as the tensile mechanical properties of the same thinkness of gold nanotubes at different radius. are investigated using the molecular dynamics simulation method. In the simulation, we select embedded atom method as the interatomic potential function. The result shows that mechanical properties in the tensile and compressive process in different crystallographic orientations are dramatically different from each other, where the yield strength of the direction 〈110〉 is the highest and the yield strength and the Young＇s modulus in the direction 〈100〉 are less than in the 〈110〉 and 〈111〉 crystal orientation. The yield strength has no major changes when the radius is less than 3.0 nm, but it obviously decreases with the increase of the radius when the radius is larger than 3.0 nm.

关 键 词：分子动力学模拟 金纳米管 力学性能 

分 类 号：TB383.1[一般工业技术—材料科学与工程]