Irradiation-induced topological transition in SiO2: Structural signature of networks' rigidity

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

doi:10.1016/j.jnoncrysol.2017.02.017

Irradiation-induced topological transition in SiO₂: Structural signature of networks' rigidity

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

Research output: Contribution to journal › Article › peer-review

50 Scopus citations

Abstract

By affecting the connectivity of atomic networks, composition, temperature, or pressure can induce topological transitions between the three atomic states of rigidity — flexible, isostatic, and stressed-rigid. However, no clear structural signature of such transitions has been elucidated thus far. Here, based on realistic molecular dynamics simulations of irradiation-induced damage in quartz, we report the first evidence of a rigid-to-flexible rigidity transition controlled by structural variations only. This topological transition is shown to arise from the simultaneous loss of atomic Eigenstress and onset of network flexibility, and features a well-defined structural signature in the medium-range order of the atomic network.

Original language	English
Pages (from-to)	25-30
Number of pages	6
Journal	Journal of Non-Crystalline Solids
Volume	463
DOIs	https://doi.org/10.1016/j.jnoncrysol.2017.02.017
State	Published - May 1 2017

Funding

This research is being performed using funding received from the DOE Office of Nuclear Energy's Nuclear Energy University Programs. The authors also acknowledge financial support for this research provided by: The Oak Ridge National Laboratory operated for the U.S. Department of Energy by UT-Battelle (LDRD Award Number: 4000132990and 4000143356),National Science Foundation (CMMI: 1235269), and the University of California, Los Angeles (UCLA).

Keywords

Molecular dynamics
Radiation damage
Rigidity transition
Structural signature
Topological constraints theory

Access to Document

10.1016/j.jnoncrysol.2017.02.017

Cite this

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title = "Irradiation-induced topological transition in SiO2: Structural signature of networks' rigidity",

abstract = "By affecting the connectivity of atomic networks, composition, temperature, or pressure can induce topological transitions between the three atomic states of rigidity — flexible, isostatic, and stressed-rigid. However, no clear structural signature of such transitions has been elucidated thus far. Here, based on realistic molecular dynamics simulations of irradiation-induced damage in quartz, we report the first evidence of a rigid-to-flexible rigidity transition controlled by structural variations only. This topological transition is shown to arise from the simultaneous loss of atomic Eigenstress and onset of network flexibility, and features a well-defined structural signature in the medium-range order of the atomic network.",

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T2 - Structural signature of networks' rigidity

AU - Wang, Bu

AU - Krishnan, N. M.Anoop

AU - Yu, Yingtian

AU - Wang, Mengyi

AU - Le Pape, Yann

AU - Sant, Gaurav

AU - Bauchy, Mathieu

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AB - By affecting the connectivity of atomic networks, composition, temperature, or pressure can induce topological transitions between the three atomic states of rigidity — flexible, isostatic, and stressed-rigid. However, no clear structural signature of such transitions has been elucidated thus far. Here, based on realistic molecular dynamics simulations of irradiation-induced damage in quartz, we report the first evidence of a rigid-to-flexible rigidity transition controlled by structural variations only. This topological transition is shown to arise from the simultaneous loss of atomic Eigenstress and onset of network flexibility, and features a well-defined structural signature in the medium-range order of the atomic network.

KW - Molecular dynamics

KW - Radiation damage

KW - Rigidity transition

KW - Structural signature

KW - Topological constraints theory

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