title: Materials modeling by design: applications to amorphous solids.
abstract: 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.
authors.affiliation: Department of Physics and Astronomy, University of Southern Mississippi, Hattiesburg, MS 39406, USA.
authors.forename: Parthapratim
authors.initials: P
authors.lastname: Biswas
authors.forename: D N
authors.initials: DN
authors.lastname: Tafen
authors.forename: F
authors.initials: F
authors.lastname: Inam
authors.forename: Bin
authors.initials: B
authors.lastname: Cai
authors.forename: D A
authors.initials: DA
authors.lastname: Drabold