Silica-Water Model Using the Vashishta Force Field

This dataset provides the necessary files for reproducing molecular dynamics simulations of fracture in amorphous silica (SiO₂) with embedded water molecules using the LAMMPS software. The files include: amorphous_water.data: Initial atomic configuration file containing approximately 160,000 atoms (Si, O, H) in an amorphous silica matrix with water, generated using the Atomic Simulation Environment (ASE). The system dimensions are roughly 164 Å × 397 Å × 36 Å. in.fracture: LAMMPS input script for performing NPT equilibration at 300 K followed by uniaxial tensile deformation to simulate fracture. It uses the Vashishta bond order potential for Si-O-H interactions, with a timestep of 0.5 fs and periodic boundary conditions. potential.mod: Parameter file for the potential, defining pairwise and three-body interactions for Si, O, and H atoms, optimized for silica-water systems. These simulations investigate the mechanical behavior and fracture mechanisms of hydrated amorphous silica under tensile loading. The data was generated for research purposes and can be used to study material properties, validate models, or extend simulations. The LAMMPS used is from the following GitHub repository: vashishta_bond_order. For detailed usage, refer to the repository documentation and ensure proper units (metal units) are set.