Parameterization of Stillinger-Weber Potential for Two- Dimensional Atomic Crystals

Abstract

We parametrize the Stillinger-Weber potential for 156 two-dimensional atomic crystals. Parameters for the Stillinger-Weber potential are obtained from the valence force field model following the analytic approach (Nanotechnology 26, 315706 (2015)), in which the valence force constants are determined by the phonon spectrum. The Stillinger-Weber potential is an efficient nonlinear interaction, and is applicable for numerical simulations of nonlinear physical or mechanical processes. The supplemental resources for all simulations in the present work are available online in Ref. 1, including a fortran code to generate crystals' structures, files for molecular dynamics simulations using LAMMPS, files for phonon calculations with the Stillinger-Weber potential using GULP, and files for phonon calculations with the valence force field model using GULP.