Parametrization of Stillinger-Weber Potential Based on Valence Force Field Model: Application to Single-Layer MoS2 and Black Phosphorus

Abstract

We propose to parametrize the Stillinger-Weber potential for covalent materials starting from the valence force field model. All geometrical parameters in the Stillinger-Weber potential are determined analytically according to the equilibrium condition for each individual potential term, while the energy parameters are derived from the valence force field model. This parametrization approach transfers the accuracy of the valence force field model to the Stillinger-Weber potential. Furthermore, the resulting Stilliinger-Weber potential supports for stable molecular dynamics simulations, as each potential term is at energy minimum state separately at the equilibrium configuration. We employ this procedure to parametrize Stillinger-Weber potentials for the single-layer MoS2 and black phosphorous. The obtained Stillinger-Weber potentials predict accurate phonon spectrum and mechanical behaviors. We also provide input scripts of these Stillinger-Weber potentials used by publicly available simulation packages including GULP and LAMMPS.

10 figures, 8 tables

References in corpus (3)

• Semiconducting layered blue phosphorus: A computational study
• Superior mechanical flexibility of phosphorene and few-layer black phosphorus
• A Stillinger-Weber Potential for Single-Layer Black Phosphorus, and the Importance of Cross-Pucker Interactions for Negative Poisson's Ratio and Edge Stress-Induced Bending

Cited by in corpus (28)

• Interfacial thermal conductance in graphene/black phosphorus heterogeneous structures
• Parameterization of Stillinger-Weber Potential for Two-Dimensional Atomic Crystals
• Thermal Conductivity of Suspended Few-Layer MoS2
• Highly Stretchable MoS${}_2$ Kirigami
• Phonons in Twisted Transition Metal Dichalcogenide Bilayers ("Twistnonics"): Ultra-soft Phasons, and a transition from Superlubric to Pinned Phase
• Multi-ultraflatbands tunability and effect of spin-orbit coupling in twisted bilayer transition metal dichalcogenides
• Development of a Transferable Reactive Force Field of P/H Systems: Application to the Chemical and Mechanical Properties of Phosphorene
• Strain-displacement relations and strain engineering in 2d materials
• Tuning band gaps in twisted bilayer MoS${}_2$
• Effects of intrinsic strain on the structural stability and mechanical properties of phosphorene nanotubes
• Engineered Defects to Modulate Fracture Strength of Single Layer MoS2: An Atomistic Study
• Mechanical Strain Effects on Black Phosphorus Nanoresonators
• Thermal conductivity of armchair black phosphorus nanotubes: a molecular dynamics study
• Flat-band plasmons in twisted bilayer transition metal dichalcogenides
• Analytical Model for Atomic Relaxation in Twisted Moiré Materials
• Effects of temperature and strain rate on mechanical behaviors of Stone-Wales defective monolayer black phosphorene
• Mechanical behavior of composite double wall nanotubes from carbon and phosphorous
• Molecular potentials for 2D molybdenum disulphide: transferability and performance
• The Effects of Vacancy and Oxidation on Black Phosphorus Nanoresonators
• Tuning flat bands by interlayer interaction, spin-orbital coupling, and external fields in twisted homotrilayer MoS${}_2$
• Atomistically-informed continuum modeling and isogeometric analysis of 2D materials over holey substrates
• Thermal stability of a free nanotube from single-layer black phosphorus
• Machine-Learned Interatomic Potential for Predictive Simulation of MoS2 Epitaxy
• Thermal conductivity of molybdenum disulfide nanotube from molecular dynamics simulations
• An Atomistic-based Finite Deformation Continuum Membrane Model for Monolayer Transition Metal Dichalcogenides
• Two-dimensional moiré phonon polaritons
• Theory for Lattice Relaxation in Marginal Twist Moirés
• Epitaxial two-dimensional membranes under intrinsic and extrinsic strains