Materials modeling by design: Applications to amorphous solids

Parthapratim Biswas, D. N. Tafen, F. Inam, Bin Cai, D. A. Drabold

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29 Scopus citations


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.

Original languageEnglish
Article number084207
JournalJournal of Physics Condensed Matter
Issue number8
StatePublished - 2009


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