Irradiation- vs. vitrification-induced disordering: The case of 𝜶-quartz and glassy silica

N M Anoop Krishnan; Bu Wang; Yann Le Pape; Gaurav Sant; Mathieu Bauchy

doi:10.1063/1.4982944

Irradiation- vs. vitrification-induced disordering: The case of 𝜶-quartz and glassy silica

J Chem Phys. 2017 May 28;146(20):204502. doi: 10.1063/1.4982944.

Authors

N M Anoop Krishnan¹, Bu Wang¹, Yann Le Pape², Gaurav Sant³, Mathieu Bauchy¹

Affiliations

¹ Physics of AmoRphous and Inorganic Solids Laboratory (PARISlab), Department of Civil and Environmental Engineering, University of California, Los Angeles, California 90095, USA.
² Oak Ridge National Laboratory, P.O. Box 2008, Oak Ridge, Tennessee 37831-6148, USA.
³ Laboratory for the Chemistry of Construction Materials (LC), Department of Civil and Environmental Engineering, University of California, Los Angeles, California 90095, USA.

PMID: 28571337
DOI: 10.1063/1.4982944

Abstract

Irradiation and vitrification can both result in the disordering of minerals. However, it remains unclear whether these effects are comparable or if the glassy state represents an upper limit for irradiation-induced disordering. By reactive molecular dynamics simulations, we compare the structure of irradiated quartz to that of glassy silica. We show that although they share some degree of similarity, the structure of irradiated quartz and glassy silica differs from each other, both at the short- (<3 Å) and the medium-range (>3 Å and <10 Å). In particular, the atomic network of irradiated quartz is found to comprise coordination defects, edge-sharing units, and large rings, which are absent from glassy silica. These results highlight the different nature of irradiation- and vitrification-induced disordering.