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• W2078773144 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 GeSe1.5. 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." @default.
• W2078773144 created "2016-06-24" @default.
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• W2078773144 date "2009-01-30" @default.
• W2078773144 modified "2023-09-25" @default.
• W2078773144 title "Materials modeling by design: applications to amorphous solids" @default.
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• W2078773144 doi "https://doi.org/10.1088/0953-8984/21/8/084207" @default.
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