Developing atomistic glass models using potential-free Monte Carlo method: From simple to complex structures

We propose here a method to generate random networked amorphous structure using only readily available short-range properties like bond lengths, angles and connectivity of the constituents. This is variant Monte-Carlo (MC) wherein basic constituents an network i.e. rigid polyhedral units are connected randomly obeying certain steric constraints. The algorithm designed reproduce medium-range order universally observed in glasses. somewhat resembles reverse MC (RMC) where move atom inside box accepted or rejected depending upon whether it decreases increases deviation from experimentally features. However unlike RMC, this does not demand large experimental sets scattering data which most cases priori for It rather relies on stochasticity produce glassy structures. first validated against SiO2 glass by comparing with structures other methods data. then extended developing more complex Iron Phosphate Glass (IPG) comparison existing models IPG developed quench-from-melt scheme implemented classical Molecular Dynamics (MD) reveals that extensible glasses also. study addresses often-neglected issue non-availability correct starting simulating MD Density Functional Theory (DFT).