Materials Modeling By Design: Applications To Amorphous Solids
Physics and Astronomy
Mathematics and Natural Sciences
In this paper, we review a host of methods used to model amorphous materials. We particularly describe methods which impose constraints on the models to ensure that the final model meets a priori requirements (on structure, topology, chemical order, etc). In particular, we review work based on quench from the melt simulations, the 'decorate and relax' method, which is shown to be a reliable scheme for forming models of certain binary glasses. A 'building block' approach is also suggested and yields a pleading model for GeSe(1.5). We also report on the nature of vulcanization in an Se network cross-linked by As, and indicate how introducing H into an a-Si network develops into a-Si: H. We also discuss explicitly constrained methods including reverse Monte Carlo (RMC) and a novel method called 'Experimentally Constrained Molecular Relaxation'. The latter merges the power of ab initio simulation with the ability to impose external information associated with RMC.
Journal of Physics-Condensed Matter
(2009). Materials Modeling By Design: Applications To Amorphous Solids. Journal of Physics-Condensed Matter, 21(8).
Available at: https://aquila.usm.edu/fac_pubs/1157