Developing atomistic glass models using potential-free Monte-Carlo method

The endeavour to model atomistic structures of glasses or more generally amorphous materials has been around since the time X-ray diffraction technique gained recognition for uniquely determining the crystal structures. A recipe is presented for developing glassy structures which is extensible to complex glasses like IPG and can generate large scale structures utilizing only short-range properties and connectivity information that is apriori available from experiments. But the advantage of not requiring inter-atomic potentials necessitates that the structures be relaxed using DFT/MD depending upon their scale. The necessity of such atomistic models is immense in the current scenario where simulation based studies of amorphous and glassy materials require such structures as the first step in their analysis