Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 21, Issue 8, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/21/8/084207
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Funding
- University of Southern Mississippi [DE00945]
- NSF [DMR 0605890, 0600073]
- ARO [MURI W911-NF-06-2-2006]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [0600073] Funding Source: National Science Foundation
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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.
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