Atomistic Simulation Of Glasses - Strategic Considerations And Review Of Selective Results

Atomistic simulation is the numerical calculation of a material's structure from the chemical composition and thermodynamic history as well as the numerical calculation of the corresponding macroscopic properties. The opportunities arising from such a capability are manifold. Besides leading to an optimisation of existing materials the deep structural insight thus obtained may reveal potential that would have been left undetected otherwise. Within the scope of a ten year co-operation between Schott AG and Mainz University, important contributions to the atomistic simulation of multi component glasses have been developed, as explained in this paper.