Parameterization of a COMPASS force field for single layer blue phosphorene.

ABSTRACT

We parameterize an accurate force field for single-layer blue phosphorene based on the framework of COMPASS (a nomenclature of condensed-phase optimized molecular potentials for atomistic simulation studies). During parameterization, the biaxial-strained samples and blue phosphorene nanotubes, as well as the phonon dispersion, are adopted as training sets. The combination of genetic algorithm and the simplex method finally leads to optimized parameters of the COMPASS force field whose accuracy is manifested by the excellent agreement between mechanical and vibrational properties predicted by our best-fitted COMPASS model and the ones by first-principles calculations. Such a high-accurate force field would be a good starting point for studying many physical properties of blue phosphorene based materials.