Journal
PHYSICAL REVIEW X
Volume 7, Issue 3, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevX.7.031019
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Funding
- Department of Energy Office of Nuclear Energy's Nuclear Energy University Programs
- Oak Ridge National Laboratory [4000132990, 4000143356]
- National Science Foundation [CMMI: 1235269, 1253269]
- Federal Highway Administration [DTFH61-13-H-00011]
- University of California, Los Angeles (UCLA)
- U.S. Department of Energy [DE-AC05-00OR22725]
- Directorate For Engineering
- Div Of Civil, Mechanical, & Manufact Inn [1253269] Funding Source: National Science Foundation
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Under irradiation, minerals tend to experience an accumulation of structural defects, ultimately leading to a disordered atomic network. Despite the critical importance of understanding and predicting irradiation-induced damage, the physical origin of the initiation and saturation of defects remains poorly understood. Here, based on molecular dynamics simulations of alpha-quartz, we show that the topography of the enthalpy landscape governs irradiation-induced disordering. Specifically, we show that such disordering differs from that observed upon vitrification in that, prior to saturation, irradiated quartz accesses forbidden regions of the enthalpy landscape, i.e., those that are inaccessible by simply heating and cooling. Furthermore, we demonstrate that damage saturates when the system accesses a local region of the enthalpy landscape corresponding to the configuration of an allowable liquid. At this stage, a sudden decrease in the heights of the energy barriers enhances relaxation, thereby preventing any further accumulation of defects and resulting in a defect-saturated disordered state.
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