Recasting a model atomistic glassformer as a system of icosahedra

Rhiannon Pinney, Tanniemola B Liverpool, C Patrick Royall

Research output: Contribution to journalArticle (Academic Journal)peer-review

14 Citations (Scopus)
345 Downloads (Pure)

Abstract

We consider a binary Lennard-Jones glassformer whose super-Arrhenius dynamics are correlated with the formation of icosahedral structures. Upon cooling, these icosahedra organize into mesoclusters. We recast this glassformer as an effective system of icosahedra which we describe with a population dynamicsmodel. This model we parameterize with data from the temperature regime accessible to molecular dynamics simulations. We then use the model to determine the population of icosahedra in mesoclusters at arbitrary temperature. Using simulation data to incorporate dynamics into the model, we predict relaxation behavior at temperatures inaccessible to conventional approaches. Our model predicts super-Arrhenius dynamics whose relaxation time remains finite for non-zero temperature.
Original languageEnglish
Article number244507
Number of pages8
JournalJournal of Chemical Physics
Volume143
Early online date28 Dec 2015
DOIs
Publication statusPublished - 28 Dec 2015

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