Irradiation- vs. vitrification-induced disordering: The case of α-quartz and glassy silica
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.
- Authors:
-
[2];
[3];
[5]
- 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). 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
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- 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)
- Univ. of California, Los Angeles, CA (United States). Physics of AmoRphous and Inorganic Solids Lab. (PARISlab), Dept. of Civil and Environmental Engineering
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Nuclear Energy (NE)
- OSTI Identifier:
- 1394539
- Alternate Identifier(s):
- OSTI ID: 1361869
- Grant/Contract Number:
- AC05-00OR22725; 4000132990; 4000143356
- Resource 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)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY; Quartz; Silica; Crystal structure; Atom irradiation effects; Crystal defects
Citation Formats
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., 2017.
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. https://doi.org/10.1063/1.4982944
Krishnan, N. M. Anoop, Wang, Bu, Le Pape, Yann, Sant, Gaurav, and Bauchy, Mathieu. Tue .
"Irradiation- vs. vitrification-induced disordering: The case of α-quartz and glassy silica". United States. https://doi.org/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 = {Tue May 23 00:00:00 EDT 2017},
month = {Tue May 23 00:00:00 EDT 2017}
}
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