Characterizing single isolated radiation-damage events from molecular dynamics via virtual diffraction methods Article Swipe
James A. Stewart
,
G. Brookman
,
Patrick Price
,
Margareth K.K.D. Franco
,
Wei Ji
,
Khalid Hattar
,
Rémi Dingreville
·
YOU?
·
· 2018
· Open Access
·
· DOI: https://doi.org/10.1063/1.5022471
YOU?
·
· 2018
· Open Access
·
· DOI: https://doi.org/10.1063/1.5022471
The evolution and characterization of single-isolated-ion-strikes are investigated by combining atomistic simulations with selected-area electron diffraction (SAED) patterns generated from these simulations. Five molecular dynamics simulations are performed for a single 20 keV primary knock-on atom in bulk crystalline Si. The resulting cascade damage is characterized in two complementary ways. First, the individual cascade events are conventionally quantified through the evolution of the number of defects and the atomic (volumetric) strain associated with these defect structures. These results show that (i) the radiation damage produced is consistent with the Norgett, Robinson, and Torrens model of damage production and (ii) there is a net positive volumetric strain associated with the cascade structures. Second, virtual SAED patterns are generated for the resulting cascade-damaged structures along several zone axes. The analysis of the corresponding diffraction patterns shows the SAED spots approximately doubling in size, on average, due to broadening induced by the defect structures. Furthermore, the SAED spots are observed to exhibit an average radial outward shift between 0.33% and 0.87% depending on the zone axis. This characterization approach, as utilized here, is a preliminary investigation in developing methodologies and opportunities to link experimental observations with atomistic simulations to elucidate microstructural damage states.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1063/1.5022471
- OA Status
- green
- Cited By
- 20
- References
- 38
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W2802910155
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https://openalex.org/W2802910155Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1063/1.5022471Digital Object Identifier
- Title
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Characterizing single isolated radiation-damage events from molecular dynamics via virtual diffraction methodsWork title
- Type
-
articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2018Year of publication
- Publication date
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2018-04-25Full publication date if available
- Authors
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James A. Stewart, G. Brookman, Patrick Price, Margareth K.K.D. Franco, Wei Ji, Khalid Hattar, Rémi DingrevilleList of authors in order
- Landing page
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https://doi.org/10.1063/1.5022471Publisher landing page
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YesWhether a free full text is available
- OA status
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greenOpen access status per OpenAlex
- OA URL
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https://www.osti.gov/biblio/1441473Direct OA link when available
- Concepts
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Selected area diffraction, Cascade, Molecular dynamics, Diffraction, Radiation damage, Electron diffraction, Materials science, Chemical physics, Crystallography, Molecular physics, Nanotechnology, Chemistry, Radiation, Transmission electron microscopy, Physics, Optics, Computational chemistry, ChromatographyTop concepts (fields/topics) attached by OpenAlex
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20Total citation count in OpenAlex
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2024: 2, 2023: 3, 2022: 3, 2021: 9, 2020: 2Per-year citation counts (last 5 years)
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10Other works algorithmically related by OpenAlex
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