Absence of single critical dose for the amorphization of quartz under ion irradiation

Shuo Zhang, Olli Heikki Pakarinen, Matilda Backholm, Flyura Djurabekova, Kai Nordlund, Juhani Keinonen, T.S. Wang

Research output: Contribution to journalArticleScientificpeer-review

Abstract

In this work, we first simulated the amorphization of crystalline quartz under 50 keV Na-23 ion irradiation with classical molecular dynamics (MD). We then used binary collision approximation algorithms to simulate the Rutherford backscattering spectrometry in channeling conditions (RBS-C) from these irradiated MD cells, and compared the RBS-C spectra with experiments. The simulated RBS-C results show an agreement with experiments in the evolution of amorphization as a function of dose, showing what appears to be (by this measure) full amorphization at about 2.2 eV.atom(-1). We also applied other analysis methods, such as angular structure factor, Wigner-Seitz, coordination analysis and topological analysis, to analyze the structural evolution of the irradiated MD cells. The results show that the atomic-level structure of the sample keeps evolving after the RBS signal has saturated, until the dose of about 5 eV.atom(-1). The continued evolution of the SiO2 structure makes the definition of what is, on the atomic level, an amorphized quartz ambiguous.

Original languageEnglish
Article number015403
JournalJournal of Physics. Condensed Matter
Volume30
Issue number1
Number of pages10
ISSN0953-8984
DOIs
Publication statusPublished - 10 Jan 2018
MoE publication typeA1 Journal article-refereed

Fields of Science

  • 114 Physical sciences
  • amorphization of quartz
  • ion irradiation
  • Rutherford backscattering spectrometry in channelling conditions
  • molecular dynamics
  • MOLECULAR-DYNAMICS SIMULATION
  • BEAM-INDUCED AMORPHIZATION
  • RADIATION-DAMAGE
  • ALPHA-QUARTZ
  • FUSED-SILICA
  • SI
  • IMPLANTATION
  • RANGE
  • SEMICONDUCTORS
  • CRYSTALLINE

Cite this

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title = "Absence of single critical dose for the amorphization of quartz under ion irradiation",
abstract = "In this work, we first simulated the amorphization of crystalline quartz under 50 keV Na-23 ion irradiation with classical molecular dynamics (MD). We then used binary collision approximation algorithms to simulate the Rutherford backscattering spectrometry in channeling conditions (RBS-C) from these irradiated MD cells, and compared the RBS-C spectra with experiments. The simulated RBS-C results show an agreement with experiments in the evolution of amorphization as a function of dose, showing what appears to be (by this measure) full amorphization at about 2.2 eV.atom(-1). We also applied other analysis methods, such as angular structure factor, Wigner-Seitz, coordination analysis and topological analysis, to analyze the structural evolution of the irradiated MD cells. The results show that the atomic-level structure of the sample keeps evolving after the RBS signal has saturated, until the dose of about 5 eV.atom(-1). The continued evolution of the SiO2 structure makes the definition of what is, on the atomic level, an amorphized quartz ambiguous.",
keywords = "114 Physical sciences, amorphization of quartz, ion irradiation, Rutherford backscattering spectrometry in channelling conditions, molecular dynamics, MOLECULAR-DYNAMICS SIMULATION, BEAM-INDUCED AMORPHIZATION, RADIATION-DAMAGE, ALPHA-QUARTZ, FUSED-SILICA, SI, IMPLANTATION, RANGE, SEMICONDUCTORS, CRYSTALLINE",
author = "Shuo Zhang and Pakarinen, {Olli Heikki} and Matilda Backholm and Flyura Djurabekova and Kai Nordlund and Juhani Keinonen and T.S. Wang",
year = "2018",
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language = "English",
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journal = "Journal of Physics. Condensed Matter",
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Absence of single critical dose for the amorphization of quartz under ion irradiation. / Zhang, Shuo; Pakarinen, Olli Heikki; Backholm, Matilda; Djurabekova, Flyura; Nordlund, Kai; Keinonen, Juhani; Wang, T.S.

In: Journal of Physics. Condensed Matter, Vol. 30, No. 1, 015403, 10.01.2018.

Research output: Contribution to journalArticleScientificpeer-review

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T1 - Absence of single critical dose for the amorphization of quartz under ion irradiation

AU - Zhang, Shuo

AU - Pakarinen, Olli Heikki

AU - Backholm, Matilda

AU - Djurabekova, Flyura

AU - Nordlund, Kai

AU - Keinonen, Juhani

AU - Wang, T.S.

PY - 2018/1/10

Y1 - 2018/1/10

N2 - In this work, we first simulated the amorphization of crystalline quartz under 50 keV Na-23 ion irradiation with classical molecular dynamics (MD). We then used binary collision approximation algorithms to simulate the Rutherford backscattering spectrometry in channeling conditions (RBS-C) from these irradiated MD cells, and compared the RBS-C spectra with experiments. The simulated RBS-C results show an agreement with experiments in the evolution of amorphization as a function of dose, showing what appears to be (by this measure) full amorphization at about 2.2 eV.atom(-1). We also applied other analysis methods, such as angular structure factor, Wigner-Seitz, coordination analysis and topological analysis, to analyze the structural evolution of the irradiated MD cells. The results show that the atomic-level structure of the sample keeps evolving after the RBS signal has saturated, until the dose of about 5 eV.atom(-1). The continued evolution of the SiO2 structure makes the definition of what is, on the atomic level, an amorphized quartz ambiguous.

AB - In this work, we first simulated the amorphization of crystalline quartz under 50 keV Na-23 ion irradiation with classical molecular dynamics (MD). We then used binary collision approximation algorithms to simulate the Rutherford backscattering spectrometry in channeling conditions (RBS-C) from these irradiated MD cells, and compared the RBS-C spectra with experiments. The simulated RBS-C results show an agreement with experiments in the evolution of amorphization as a function of dose, showing what appears to be (by this measure) full amorphization at about 2.2 eV.atom(-1). We also applied other analysis methods, such as angular structure factor, Wigner-Seitz, coordination analysis and topological analysis, to analyze the structural evolution of the irradiated MD cells. The results show that the atomic-level structure of the sample keeps evolving after the RBS signal has saturated, until the dose of about 5 eV.atom(-1). The continued evolution of the SiO2 structure makes the definition of what is, on the atomic level, an amorphized quartz ambiguous.

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KW - ALPHA-QUARTZ

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KW - SI

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KW - RANGE

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