Title: Effects of temperature and strain rate on mechanical behaviors of Stone-Wales defective monolayer black phosphorene,
Abstract: The mechanical behaviors of monolayer black phosphorene (MBP) are explored by
molecular dynamics (MD) simulations using reactive force field. It is revealed
that the temperature and strain rate have significant influence on mechanical
behaviors of MBP, and they are further weakened by SW (Stone-Wales) defects. In
general, the tensile strength for both of the pristine and SW defective MBP
decreases with the increase of temperature or decreasing of strain rate.
Surprisingly, for relatively high temperature and low strain rate, phase
transition 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 under
armchair tension, while self-healing of the SW-2 defect is observed under
zigzag tension. A deformation map of SW-2 defective MBP under armchair tension
at different temperature and strain rate is established, which is useful for
the design of phosphorene allotropes by strain. The results presented herein
yield useful insights for designing and tuning the structure, and the
mechanical and physical properties of phosphorene.