Molecular dynamics simulation of the test of single-walled carbon nanotubes under tensile loading  

作　　者：FU ChenXin CHEN YunFei JIAO JiWei 

机构地区：[1]School of Mechanical Engineering,MEMS Key Laboratory of China Educational Ministry,Southeast University,Nanjing 210096,China [2]State Key Laboratory of Transducer Technology,Shanghai Institute of Microsystem and Information Technology,Chinese Academy of Sciences,Shanghai 200050,China

出　　处：《Science China(Technological Sciences)》2007年第1期7-17,共11页中国科学（技术科学英文版）

基　　金：the National Basic Research Program of China (Grant No. 2006CB300404);the National Natural Science Foundation of China (Grant Nos. 50276011, 50275026, 50475077);Jiangsu Province Natural Science Foundation (BK2002060) ;the Research Fund for the Doc-toral Program of Higher Education (Grant No. 20050286019)

摘　　要：Molecular dynamics (MD) simulations were performed to do the test of sin-gle-walled carbon nanotubes (SWCNT) under tensile loading with the use of Bren-ner potential to describe the interactions of atoms in SWCNTs. The Young’s modulus and tensile strength for SWCNTs were calculated and the values found are 4.2 TPa and 1.40―1.77 TPa, respectively. During the simulation, it was found that if the SWCNTs are unloaded prior to the maximum stress, the stress-strain curve for unloading process overlaps with the loading one, showing that the SWCNT’s de-formation up to its fracture point is completely elastic. The MD simulation also demonstrates the fracture process for several types of SWCNT and the breaking mechanisms for SWCNTs were analyzed based on the energy and structure be-havior.Molecular dynamics (MD) simulations were performed to do the test of single-walled carbon nanotubes (SWCNT) under tensile loading with the use of Brenner potential to describe the interactions of atoms in SWCNTs. The Young’s modulus and tensile strength for SWCNTs were calculated and the values found are 4.2 TPa and 1.40–1.77 TPa, respectively. During the simulation, it was found that if the SWCNTs are unloaded prior to the maximum stress, the stress-strain curve for unloading process overlaps with the loading one, showing that the SWCNT’s deformation up to its fracture point is completely elastic. The MD simulation also demonstrates the fracture process for several types of SWCNT and the breaking mechanisms for SWCNTs were analyzed based on the energy and structure behavior.

关 键 词：carbon NANOTUBE MOLECULAR dynamics Young’s MODULUS CARBENE 

分 类 号：TB383.1[一般工业技术—材料科学与工程]