Enthalpy Landscape Dictates the Irradiation-Induced Disordering of Quartz

Krishnan, N. M. Anoop; Wang, Bu; Yu, Yingtian; Le Pape, Yann; Sant, Gaurav; Bauchy, Mathieu

doi:10.1103/PhysRevX.7.031019

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

Journal Article · Fri Jul 28 00:00:00 EDT 2017 · Physical Review. X

DOI:https://doi.org/10.1103/PhysRevX.7.031019· OSTI ID:1373316

Krishnan, N. M. Anoop; Wang, Bu; Yu, Yingtian; Le Pape, Yann; Sant, Gaurav; Bauchy, Mathieu

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.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: 4000132990; 4000143356; AC05-00OR22725

OSTI ID:: 1373316

Alternate ID(s):: OSTI ID: 1394591

Journal Information:: Physical Review. X, Journal Name: Physical Review. X Vol. 7 Journal Issue: 3; ISSN 2160-3308

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 40 works

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References (43)

Nature of radiation-induced defects in quartz Wang, Bu; Yu, Yingtian; Pignatelli, Isabella The Journal of Chemical Physics, Vol. 143, Issue 2 https://doi.org/10.1063/1.4926527	journal	July 2015
Understanding resistance to amorphization by radiation damage Trachenko, Kostya Journal of Physics: Condensed Matter, Vol. 16, Issue 49 https://doi.org/10.1088/0953-8984/16/49/R03	journal	November 2004
Through a Glass, Darkly: Dispelling Three Common Misconceptions in Glass Science Mauro, John C. International Journal of Applied Glass Science, Vol. 2, Issue 4 https://doi.org/10.1111/j.2041-1294.2011.00069.x	journal	November 2011
Signatures of distinct dynamical regimes in the energy landscape of a glass-forming liquid Sastry, Srikanth; Debenedetti, Pablo G.; Stillinger, Frank H. Nature, Vol. 393, Issue 6685 https://doi.org/10.1038/31189	journal	June 1998
Topology and geometry in the irradiation-induced amorphization of insulators Hobbs, Linn W. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 91, Issue 1-4 https://doi.org/10.1016/0168-583X(94)96187-5	journal	June 1994
The ReaxFF reactive force-field: development, applications and future directions Senftle, Thomas P.; Hong, Sungwook; Islam, Md Mahbubul npj Computational Materials, Vol. 2, Issue 1 https://doi.org/10.1038/npjcompumats.2015.11	journal	March 2016
Disorder processes in A ³⁺ B ³⁺ O ₃ compounds: implications for radiation tolerance Levy, Mark R.; Grimes, Robin W.; Sickafus, Kurt E. Philosophical Magazine, Vol. 84, Issue 6 https://doi.org/10.1080/1478643032000158297	journal	February 2004
The Atomic Arrangement in Glass Zachariasen, W. H. Journal of the American Chemical Society, Vol. 54, Issue 10 https://doi.org/10.1021/ja01349a006	journal	October 1932
Models and mechanisms of irradiation-induced amorphization in ceramics Weber, W. J. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 166-167 https://doi.org/10.1016/S0168-583X(99)00643-6	journal	May 2000
Split-Step Eigenvector-Following Technique for Exploring Enthalpy Landscapes at Absolute Zero Mauro, John C.; Loucks, Roger J.; Balakrishnan, Jitendra The Journal of Physical Chemistry B, Vol. 110, Issue 10 https://doi.org/10.1021/jp056803w	journal	March 2006
Ion irradiation-induced amorphization of six zirconolite compositions Wang, S. X.; Lumpkin, G. R.; Wang, L. M. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 166-167 https://doi.org/10.1016/S0168-583X(99)00665-5	journal	May 2000
Defect Structure and Density Decrease in Neutron‐Irradiated Quartz Weissmann, Sigmund; Nakajima, Koichi Journal of Applied Physics, Vol. 34, Issue 3 https://doi.org/10.1063/1.1729317	journal	March 1963
Irradiation- vs. vitrification-induced disordering: The case of 𝜶 -quartz and glassy silica Krishnan, N. M. Anoop; Wang, Bu; Le Pape, Yann The Journal of Chemical Physics, Vol. 146, Issue 20 https://doi.org/10.1063/1.4982944	journal	May 2017
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Ring statistics analysis of topological networks: New approach and application to amorphous GeS2 and SiO2 systems Le Roux, Sébastien; Jund, Philippe Computational Materials Science, Vol. 49, Issue 1 https://doi.org/10.1016/j.commatsci.2010.04.023	journal	June 2010
ReaxFF: A Reactive Force Field for Hydrocarbons van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois The Journal of Physical Chemistry A, Vol. 105, Issue 41 https://doi.org/10.1021/jp004368u	journal	October 2001
Polymorphic transitions in single crystals: A new molecular dynamics method Parrinello, M.; Rahman, A. Journal of Applied Physics, Vol. 52, Issue 12 https://doi.org/10.1063/1.328693	journal	December 1981
Ion implantation: A useful tool for semiconductor research Schulz, M. Applied Physics, Vol. 4, Issue 2 https://doi.org/10.1007/BF00884263	journal	July 1974
Supercooled liquids and the glass transition Debenedetti, Pablo G.; Stillinger, Frank H. Nature, Vol. 410, Issue 6825 https://doi.org/10.1038/35065704	journal	March 2001
Molecular dynamics simulation of disordered zircon Devanathan, R.; Corrales, L. R.; Weber, W. J. Physical Review B, Vol. 69, Issue 6 https://doi.org/10.1103/PhysRevB.69.064115	journal	February 2004
Direct Experimental Evidence for Differing Reactivity Alterations of Minerals following Irradiation: The Case of Calcite and Quartz Pignatelli, Isabella; Kumar, Aditya; Field, Kevin G. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep20155	journal	January 2016
Structure of Neutron-Irradiated Quartz and Vitreous Silica Simon, Ivan Journal of the American Ceramic Society, Vol. 40, Issue 5 https://doi.org/10.1111/j.1151-2916.1957.tb12593.x	journal	May 1957
Neutron diffraction by germania, silica and radiation-damaged silica glasses Lorch, E. Journal of Physics C: Solid State Physics, Vol. 2, Issue 2 https://doi.org/10.1088/0022-3719/2/2/305	journal	February 1969
Forbidden glasses and the failure of fictive temperature Mauro, John C.; Loucks, Roger J. Journal of Non-Crystalline Solids, Vol. 355, Issue 10-12 https://doi.org/10.1016/j.jnoncrysol.2008.11.025	journal	May 2009
Radiation-induced amorphization resistance and radiation tolerance in structurally related oxides Sickafus, Kurt E.; Grimes, Robin W.; Valdez, James A. Nature Materials, Vol. 6, Issue 3 https://doi.org/10.1038/nmat1842	journal	February 2007
Canonical dynamics: Equilibrium phase-space distributions Hoover, William G. Physical Review A, Vol. 31, Issue 3 https://doi.org/10.1103/PhysRevA.31.1695	journal	March 1985
Structural, vibrational, and thermal properties of densified silicates: Insights from molecular dynamics Bauchy, M. The Journal of Chemical Physics, Vol. 137, Issue 4 https://doi.org/10.1063/1.4738501	journal	July 2012
Revisiting silica with ReaxFF: Towards improved predictions of glass structure and properties via reactive molecular dynamics Yu, Yingtian; Wang, Bu; Wang, Mengyi Journal of Non-Crystalline Solids, Vol. 443 https://doi.org/10.1016/j.jnoncrysol.2016.03.026	journal	July 2016
The metamict transformation in alpha-quartz Pascucci, M. R.; Hutchison, J. L.; Hobbs, L. W. Radiation Effects, Vol. 74, Issue 1-4 https://doi.org/10.1080/00337578308218415	journal	January 1983
Radiation Tolerance of Complex Oxides Sickafus, K. E. Science, Vol. 289, Issue 5480 https://doi.org/10.1126/science.289.5480.748	journal	August 2000
Dynamic annealing in III-nitrides under ion bombardment Kucheyev, S. O.; Williams, J. S.; Zou, J. Journal of Applied Physics, Vol. 95, Issue 6 https://doi.org/10.1063/1.1649459	journal	March 2004
Innovative materials for fusion power plant structures: separating functions Stoneham, A. M.; Matthews, J. R.; Ford, I. J. Journal of Physics: Condensed Matter, Vol. 16, Issue 27 https://doi.org/10.1088/0953-8984/16/27/001	journal	June 2004
A mechanism for radiation damage in silicate glasses Denatale, J. F.; Howitt, D. G. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 1, Issue 2-3 https://doi.org/10.1016/0168-583X(84)90114-9	journal	February 1984
Direct Imaging of a Two-Dimensional Silica Glass on Graphene Huang, Pinshane Y.; Kurasch, Simon; Srivastava, Anchal Nano Letters, Vol. 12, Issue 2 https://doi.org/10.1021/nl204423x	journal	January 2012
The role of topology and geometry in the irradiation-induced amorphization of network structures Hobbs, Linn W. Journal of Non-Crystalline Solids, Vol. 182, Issue 1-2 https://doi.org/10.1016/0022-3093(94)00574-5	journal	March 1995
Molecular-Dynamics-Based Study of the Collisions of Hyperthermal Atomic Oxygen with Graphene Using the ReaxFF Reactive Force Field Goverapet Srinivasan, Sriram; van Duin, Adri C. T. The Journal of Physical Chemistry A, Vol. 115, Issue 46 https://doi.org/10.1021/jp207179x	journal	November 2011
Radiation induced amorphization resistance in A2O3–BO2 oxides Sickafus, Kurt E.; Valdez, James A.; Williams, Jesse R. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 191, Issue 1-4 https://doi.org/10.1016/S0168-583X(02)00609-2	journal	May 2002
Unique effects of thermal and pressure histories on glass hardness: Structural and topological origin Smedskjaer, Morten M.; Bauchy, Mathieu; Mauro, John C. The Journal of Chemical Physics, Vol. 143, Issue 16 https://doi.org/10.1063/1.4934540	journal	October 2015
Oxygen Self-Diffusion in $α$ -Quartz Roma, Guido; Limoge, Yves; Baroni, Stefano Physical Review Letters, Vol. 86, Issue 20 https://doi.org/10.1103/PhysRevLett.86.4564	journal	May 2001
Confined Water Dissociation in Microporous Defective Silicates: Mechanism, Dipole Distribution, and Impact on Substrate Properties Manzano, Hegoi; Moeini, Sina; Marinelli, Francis Journal of the American Chemical Society, Vol. 134, Issue 4 https://doi.org/10.1021/ja209152n	journal	January 2012
Radiation response of FeTiO3, MgTiO3, and α-Al2O3 Devanathan, R.; Mitchell, J. N.; Sickafus, K. E. Materials Science and Engineering: A, Vol. 253, Issue 1-2 https://doi.org/10.1016/S0921-5093(98)00718-7	journal	September 1998
Accessing Forbidden Glass Regimes through High-Pressure Sub-Tg Annealing Svenson, Mouritz N.; Mauro, John C.; Rzoska, Sylwester J. Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/srep46631	journal	April 2017
Irradiation-induced topological transition in SiO2: Structural signature of networks' rigidity Wang, Bu; Krishnan, N. M. Anoop; Yu, Yingtian Journal of Non-Crystalline Solids, Vol. 463 https://doi.org/10.1016/j.jnoncrysol.2017.02.017	journal	May 2017

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