Optimization of First Principles-Informed Reactive Force Fields

The USC group has optimized first principles-informed reactive force fields (ReaxFF) to simulate chemical vapor deposition (CVD) synthesis of MoS₂ layers. To construct force-field training data sets, quantum mechanics (QM) calculations have been carried out for non-periodic clusters containing Mo/O/S elements and MoO₃/MoS₂ crystal structures. The training data sets include atomic charges, cohesive energies, geometry, bond dissociation energies, and angle distortion energies for the non-periodic cluster, and cohesive energies and equations of state for the crystal structures. The following links provide detailed information on the ReaxFF training data sets and force-field parameters.

1. ReaxFF parameters for Mo/O/S
2. 1. Slides (ReaxFF training data sets)
   2. Force-field Parameters

The USC group has also extended the Mo/O/S ReaxFF parameters to H₂O and H₂S systems to describe CVD synthesis using reactions between H₂S gas and MoO₃ surfaces. For this purpose, additional QM calculations have been included in the training data sets: atomic charges, cohesive energies, bond dissociation energies, and angle distortion energies for H₂O, H₂S, H₂, and MoO_xS_yH_z clusters, and H_xS_y adsorption energies and H diffusion energies on MoO₃ surfaces. The training date sets along with force-field parameters are available in the following links:

2. ReaxFF parameters for Mo/O/S/H
3. 1. Slides (ReaxFF training data sets)
   2. Force-field Parameters