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
    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 MoOxSyHz clusters, and HxSy adsorption energies and H diffusion energies on MoO3 surfaces. The training date sets along with force-field parameters are available in the following links:

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