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Title: Enthalpy Landscape Dictates the Irradiation-Induced Disordering of Quartz

Abstract

Here, 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 α-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.

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1373316
Alternate Identifier(s):
OSTI ID: 1394591
Grant/Contract Number:  
4000132990; 4000143356; AC05-00OR22725
Resource Type:
Published Article
Journal Name:
Physical Review. X
Additional Journal Information:
Journal Name: Physical Review. X Journal Volume: 7 Journal Issue: 3; Journal ID: ISSN 2160-3308
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Krishnan, N. M. Anoop, Wang, Bu, Yu, Yingtian, Le Pape, Yann, Sant, Gaurav, and Bauchy, Mathieu. Enthalpy Landscape Dictates the Irradiation-Induced Disordering of Quartz. United States: N. p., 2017. Web. doi:10.1103/PhysRevX.7.031019.
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Krishnan, N. M. Anoop, Wang, Bu, Yu, Yingtian, Le Pape, Yann, Sant, Gaurav, & Bauchy, Mathieu. Enthalpy Landscape Dictates the Irradiation-Induced Disordering of Quartz. United States. https://doi.org/10.1103/PhysRevX.7.031019
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Krishnan, N. M. Anoop, Wang, Bu, Yu, Yingtian, Le Pape, Yann, Sant, Gaurav, and Bauchy, Mathieu. Fri . "Enthalpy Landscape Dictates the Irradiation-Induced Disordering of Quartz". United States. https://doi.org/10.1103/PhysRevX.7.031019.
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@article{osti_1373316,
title = {Enthalpy Landscape Dictates the Irradiation-Induced Disordering of Quartz},
author = {Krishnan, N. M. Anoop and Wang, Bu and Yu, Yingtian and Le Pape, Yann and Sant, Gaurav and Bauchy, Mathieu},
abstractNote = {Here, 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 α-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.},
doi = {10.1103/PhysRevX.7.031019},
journal = {Physical Review. X},
number = 3,
volume = 7,
place = {United States},
year = {Fri Jul 28 00:00:00 EDT 2017},
month = {Fri Jul 28 00:00:00 EDT 2017}
}
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https://doi.org/10.1103/PhysRevX.7.031019
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