Dispersion-Corrected Modified Embedded-Atom Method Bond Order Interatomic Potential for Sulfur

Area of Science:

• Computational materials science
• Chemical physics
• Condensed matter physics

Background:

• Accurate interatomic potentials are crucial for atomistic simulations of materials.
• Modeling sulfur's complex behavior requires potentials that capture its unique bonding characteristics and intermolecular forces.

Purpose of the Study:

• To develop and validate a novel interatomic potential for sulfur.
• To enhance the modified embedded-atom method (MEAM) with bond order (MEAM-BO) and dispersion forces for improved accuracy.

Main Methods:

• Development of the MEAM-BO potential incorporating DFT-D3 dispersion forces.
• Validation against experimental and theoretical data for S2 dimer, cyclic sulfur rings, and solid phases (α, β, γ-sulfur).
• Testing on various high-symmetry theoretical sulfur structures.

Main Results:

• The developed MEAM-BO potential accurately reproduces the energetics and structures of diverse sulfur forms.
• Successful modeling of S2 dimer, cyclic sulfur allotropes, and common solid sulfur phases.
• Demonstrated capability to simulate complex, high-symmetry sulfur configurations.

Conclusions:

• The new MEAM-BO potential provides a reliable tool for atomistic simulations of elemental sulfur.
• This potential facilitates advanced modeling of sulfur-containing organic compounds.
• The updated MEAM-BO formalism offers a robust approach for materials simulation.