Effects of temperature and strain rate on mechanical behaviors of Stone-Wales defective monolayer black phosphorene

摘要

The mechanical behaviors of monolayer black phosphorene (MBP) are explored bymolecular dynamics (MD) simulations using reactive force field. It is revealedthat the temperature and strain rate have significant influence on mechanicalbehaviors of MBP, and they are further weakened by SW (Stone-Wales) defects. Ingeneral, the tensile strength for both of the pristine and SW defective MBPdecreases with the increase of temperature or decreasing of strain rate.Surprisingly, for relatively high temperature and low strain rate, phasetransition from the black phosphorene to a mixture of {\beta}-phase ({\beta}-P)and {\gamma}-phase ({\gamma}-P) is observed for the SW-2 defective MBP underarmchair tension, while self-healing of the SW-2 defect is observed underzigzag tension. A deformation map of SW-2 defective MBP under armchair tensionat different temperature and strain rate is established, which is useful forthe design of phosphorene allotropes by strain. The results presented hereinyield useful insights for designing and tuning the structure, and themechanical and physical properties of phosphorene.