TY - JOUR
T1 - Irradiation- vs. vitrification-induced disordering
T2 - The case of α -quartz and glassy silica
AU - Krishnan, N. M.Anoop
AU - Wang, Bu
AU - Le Pape, Yann
AU - Sant, Gaurav
AU - Bauchy, Mathieu
N1 - Publisher Copyright:
© 2017 Author(s).
PY - 2017/5/28
Y1 - 2017/5/28
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85019681848&partnerID=8YFLogxK
U2 - 10.1063/1.4982944
DO - 10.1063/1.4982944
M3 - Article
C2 - 28571337
AN - SCOPUS:85019681848
SN - 0021-9606
VL - 146
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 20
M1 - 204502
ER -