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Structural Modeling of Ge6.25As32.5Se61.25 Using a Combination of Reverse Monte Carlo and Ab Initio Molecular Dynamics

Opletal, G; Drumm, Daniel; Wang, Rongping; Russo, Salvy P


Ternary glass structures are notoriously difficult to model accurately, and yet prevalent in several modern endeavors. Here, a novel combination of Reverse Monte Carlo (RMC) modeling and ab initio molecular dynamics (MD) is presented, rendering these complicated structures computationally tractable. A case study (Ge6.25As32.5Se61.25 glass) illustrates the effects of ab initio MD quench rates and equilibration temperatures, and the combined approachs efficacy over standard RMC or random...[Show more]

CollectionsANU Research Publications
Date published: 2014
Type: Journal article
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp5017856


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