Abstract:Based on the high-purity single-crystal tungsten nanowire firstly prepared by the metal-catalyzed vapor-phase reaction method, molecular dynamics method was used to calculate tensile stress-strain curves and simulate microscopic deformation structures of the single-crystal tungsten nanowires with different crystal orientations of á100？, á110？ and á111？, in order to reveal the effect of crystal orientation on their tensile mechanical properties and failure mechanisms. Research results show that all of the stress-strain curves are classified into four stages: elastic stage, damage stage, yielding stage and failure stage, where á100？ orientation has a special hardening stage after yielding and two descending stages. The crystal orientation has little effect on elastic modulus but great effect on tensile strength, yielding strength and ductility, depending on different atomic surface energies and principal sliding planes. The calculated values of elastic modulus are in good agreement with the tested values of elastic modulus.

Key words: crystal orientation; stress-strain curve; failure mechanism; molecular dynamics; single-crystal tungsten nanowire