Molecular dynamics study on composition and temperature dependences of mechanical properties of CdTeSe nanowires under uniaxial stretching

Abstract

In this study, a molecular dynamics (MD) study has been performed on composition and temperature dependences of mechanical properties of CdTe[Formula: see text]Se[Formula: see text] ([Formula: see text], 0.50 and 0.75) nanowires with a diameter of 6.93 nm. The simulation results show that CdTe[Formula: see text]Se[Formula: see text] nanowire seems to be more ductile, whereas CdTe[Formula: see text]Se[Formula: see text] nanowire seems to be more brittle at 1 K. Moreover, the temperature and composition exert significant effects on the mechanical properties of CdTeSe nanowires under stretching. We conclude that the dominancy of Se atoms yields a higher stability and strength at the lower temperature of 1 K, whilst it is the same for the nanowires with both higher Te and Se contents at the higher temperature of 300 K. The radial distribution functions (RDFs) have also been calculated for the CdTeSe nanowires based on the pair separation distance at 1 and 300 K.