New Reactive Force Field for Simulations of MoS₂ Crystallization

Area of Science:

• Materials Science
• Computational Chemistry
• Condensed Matter Physics

Background:

• Accurate simulation of molybdenum-disulfide (MoS2) structures is crucial for understanding its properties.
• Existing reactive force fields (ReaxFF) have limitations in accurately reproducing MoS2 behavior.

Purpose of the Study:

• To develop and validate a new ReaxFF parameter set for Mo-S systems.
• To improve the accuracy of simulations for MoS2 formation and properties.

Main Methods:

• Parameterization of a new ReaxFF force field for Mo-S interactions.
• Validation against density functional theory (DFT) benchmarks.
• Simulation of MoS2 crystallization processes.

Main Results:

• The new ReaxFF parameter set demonstrates significantly improved agreement with DFT data compared to existing methods.
• Crystallization simulations using the new force field yield realistic layered MoS2 structures.
• The new force field avoids the formation of experimentally unobserved rock-salt MoS structures seen in older models.

Conclusions:

• The developed ReaxFF force field represents a significant advancement for simulating Mo-S systems.
• This parameter set is suitable for studying MoS2 formation, tribological, and catalytic properties.
• Future work can incorporate additional elements like O, C, N, and H for more complex simulations.