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

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.
Authors:
 [1] ; ORCiD logo [2] ; ORCiD logo [3] ;  [4] ; ORCiD logo [5]
  1. Univ. of California, Los Angeles, CA (United States). Physics of AmoRphous and Inorganic Solids Lab. (PARISlab), Dept. of Civil and Environmental Engineering
  2. Univ. of California, Los Angeles, CA (United States). Physics of AmoRphous and Inorganic Solids Lab. (PARISlab), Dept. of Civil and Environmental Engineering; Univ. of California, Los Angeles, CA (United States). Lab. for the Chemistry of Construction Materials (LC2), Dept. of Civil and Environmental Engineering
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  4. Univ. of California, Los Angeles, CA (United States). Lab. for the Chemistry of Construction Materials (LC2), Dept. of Civil and Environmental Engineering; Univ. of California, Los Angeles, CA (United States). California Nanosystems Inst. (CNSI)
  5. Univ. of California, Los Angeles, CA (United States). Physics of AmoRphous and Inorganic Solids Lab. (PARISlab), Dept. of Civil and Environmental Engineering
Publication Date:
Grant/Contract Number:
AC05-00OR22725; 4000132990; 4000143356
Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 146; Journal Issue: 20; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Nuclear Energy (NE)
Country of Publication:
United States
Language:
English
Subject:
38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY; Quartz; Silica; Crystal structure; Atom irradiation effects; Crystal defects
OSTI Identifier:
1394539
Alternate Identifier(s):
OSTI ID: 1361869

Krishnan, N. M. Anoop, Wang, Bu, Le Pape, Yann, Sant, Gaurav, and Bauchy, Mathieu. Irradiation- vs. vitrification-induced disordering: The case of α-quartz and glassy silica. United States: N. p., Web. doi:10.1063/1.4982944.
Krishnan, N. M. Anoop, Wang, Bu, Le Pape, Yann, Sant, Gaurav, & Bauchy, Mathieu. Irradiation- vs. vitrification-induced disordering: The case of α-quartz and glassy silica. United States. doi:10.1063/1.4982944.
Krishnan, N. M. Anoop, Wang, Bu, Le Pape, Yann, Sant, Gaurav, and Bauchy, Mathieu. 2017. "Irradiation- vs. vitrification-induced disordering: The case of α-quartz and glassy silica". United States. doi:10.1063/1.4982944. https://www.osti.gov/servlets/purl/1394539.
@article{osti_1394539,
title = {Irradiation- vs. vitrification-induced disordering: The case of α-quartz and glassy silica},
author = {Krishnan, N. M. Anoop and Wang, Bu and Le Pape, Yann and Sant, Gaurav and Bauchy, Mathieu},
abstractNote = {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.},
doi = {10.1063/1.4982944},
journal = {Journal of Chemical Physics},
number = 20,
volume = 146,
place = {United States},
year = {2017},
month = {5}
}