关键词: 分子动力学, 氮化硼纳米管, 压缩强度, 应变率, 缺陷

Abstract: With molecular dynamics(MD) method,axial compression of both perfect and defective armchair(7,7) single-walled BN nanotubes is simulated.Tersoff potential is used to simulate interaction among atoms.To verify the method,armchair(7,7) single-walled carbon nanotubes are calculated.It shows that compressive failure mode of BN nanotubes is almost the same of carbon nanotubes,in which locally-buckling on walls are observed.It is revealed that compressive strength of nanotubes,such as critical axial load,is related to applied strain rate and is affected by temperature especially at low temperatures.However,elastic deformation of nanotubes is not affected by strain rate.It is found that vacancy defects are quite harmful to mechanical properties.Compared with perfect nanotubes,compressive axial strength of defective nanotubes is not affected by temperature significantly.

Key words: molecular dynamics, BN nanotube, compressive strength, strain rate, defect