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

NMA Krishnan and B Wang and Y Le Pape and G Sant and M Bauchy, JOURNAL OF CHEMICAL PHYSICS, 146, 204502 (2017).

DOI: 10.1063/1.4982944

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 angstrom) and the medium-range (>3 angstrom and <10 angstrom). 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. Published by AIP Publishing.

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