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ReaxFF provides a method to model reactive chemical systems in large-scalemolecular dynamics simulations. Here, we developed ReaxFF parameters forphosphorus and hydrogen to give a good description of the chemical andmechanical properties of pristine and defected black phosphorene. ReaxFF forP/H is transferable to a wide range of phosphorus and hydrogen containingsystems including bulk black phosphorus, blue phosphorene, edge-hydrogenatedphosphorene, phosphorus clusters and phosphorus hydride molecules. Thepotential parameters were obtained by conducting unbiased global optimizationwith respect to a set of reference data generated by extensive ab initiocalculations. We extend ReaxFF by adding a 60{\deg} correction term whichsignificantly improves the description of phosphorus clusters. Emphasis hasbeen put on obtaining a good description of mechanical response of blackphosphorene with different types of defects. Compared to nonreactive SWpotential [1], ReaxFF for P/H systems provides a huge improvement in describingthe mechanical properties the pristine and defected black phosphorene and thethermal stability of phosphorene nanotubes. A counterintuitive phenomenon isobserved that single vacancies weaken the black phosphorene more than doublevacancies with higher formation energy. Our results also show that mechanicalresponse of black phosphorene is more sensitive to defects for the zigzagdirection than for the armchair direction. Since ReaxFF allows straightforwardextensions to the heterogeneous systems, such as oxides, nitrides, ReaxFFparameters for P/H systems build a solid foundation for the reactive forcefield description of heterogeneous P systems, including P-containing 2D van derWaals heterostructures, oxides, etc.

Development of a Transferable Reactive Force Field of P/H Systems: Application to the Chemical and Mechanical Properties of Phosphorene