Simulated TEM imaging of a heavily irradiated metal
We recast the Howie–Whelan equations for generating simulated transmission electron microscope (TEM) images, replacing the dependence on local atomic displacements with atomic positions only. This allows rapid computation of simulated TEM images for arbitrarily complex atomistic configurations of la...
| Asıl Yazarlar: | , , , , , , |
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| Materyal Türü: | Journal article |
| Dil: | English |
| Baskı/Yayın Bilgisi: |
Elsevier
2024
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| _version_ | 1826317583508307968 |
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| author | Mason, DR Boleininger, M Haley, J Prestat, E He, G Hofmann, F Dudarev, SL |
| author_facet | Mason, DR Boleininger, M Haley, J Prestat, E He, G Hofmann, F Dudarev, SL |
| author_sort | Mason, DR |
| collection | OXFORD |
| description | We recast the Howie–Whelan equations for generating simulated transmission electron microscope (TEM) images, replacing the dependence on local atomic displacements with atomic positions only. This allows rapid computation of simulated TEM images for arbitrarily complex atomistic configurations of lattice defects and dislocations in the dynamical two beam approximation directly from standard atomistic simulation output files. Large-scale massively-overlapping cascade simulations, performed with molecular dynamics, are used to generate representative high-dose nanoscale defect and dislocation microstructures in tungsten at room temperature. We then compare the simulated TEM images to experimental TEM images with similar irradiation and imaging conditions. The simulated TEM shows ‘white-dot’ damage in weak-beam dark-field imaging conditions, in agreement with our experimental observations and as expected from previous studies, and in bright-field conditions a dislocation network is observed. In this work we also compare the simulated images to the nanoscale lattice defects in the original atomic structures, and find that at high dose the white spots are not only created by small dislocation loops, but rather arise from nanoscale fluctuations in strains around curved sections of dislocation lines. |
| first_indexed | 2025-03-11T16:56:12Z |
| format | Journal article |
| id | oxford-uuid:179d3a11-4042-4e7a-b8b6-0d04ac83a652 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2025-03-11T16:56:12Z |
| publishDate | 2024 |
| publisher | Elsevier |
| record_format | dspace |
| spelling | oxford-uuid:179d3a11-4042-4e7a-b8b6-0d04ac83a6522025-02-25T13:45:08ZSimulated TEM imaging of a heavily irradiated metalJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:179d3a11-4042-4e7a-b8b6-0d04ac83a652EnglishSymplectic ElementsElsevier2024Mason, DRBoleininger, MHaley, JPrestat, EHe, GHofmann, FDudarev, SLWe recast the Howie–Whelan equations for generating simulated transmission electron microscope (TEM) images, replacing the dependence on local atomic displacements with atomic positions only. This allows rapid computation of simulated TEM images for arbitrarily complex atomistic configurations of lattice defects and dislocations in the dynamical two beam approximation directly from standard atomistic simulation output files. Large-scale massively-overlapping cascade simulations, performed with molecular dynamics, are used to generate representative high-dose nanoscale defect and dislocation microstructures in tungsten at room temperature. We then compare the simulated TEM images to experimental TEM images with similar irradiation and imaging conditions. The simulated TEM shows ‘white-dot’ damage in weak-beam dark-field imaging conditions, in agreement with our experimental observations and as expected from previous studies, and in bright-field conditions a dislocation network is observed. In this work we also compare the simulated images to the nanoscale lattice defects in the original atomic structures, and find that at high dose the white spots are not only created by small dislocation loops, but rather arise from nanoscale fluctuations in strains around curved sections of dislocation lines. |
| spellingShingle | Mason, DR Boleininger, M Haley, J Prestat, E He, G Hofmann, F Dudarev, SL Simulated TEM imaging of a heavily irradiated metal |
| title | Simulated TEM imaging of a heavily irradiated metal |
| title_full | Simulated TEM imaging of a heavily irradiated metal |
| title_fullStr | Simulated TEM imaging of a heavily irradiated metal |
| title_full_unstemmed | Simulated TEM imaging of a heavily irradiated metal |
| title_short | Simulated TEM imaging of a heavily irradiated metal |
| title_sort | simulated tem imaging of a heavily irradiated metal |
| work_keys_str_mv | AT masondr simulatedtemimagingofaheavilyirradiatedmetal AT boleiningerm simulatedtemimagingofaheavilyirradiatedmetal AT haleyj simulatedtemimagingofaheavilyirradiatedmetal AT prestate simulatedtemimagingofaheavilyirradiatedmetal AT heg simulatedtemimagingofaheavilyirradiatedmetal AT hofmannf simulatedtemimagingofaheavilyirradiatedmetal AT dudarevsl simulatedtemimagingofaheavilyirradiatedmetal |