Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 181, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2020.109727
Keywords
Cascade ageing; Tungsten; Molecular dynamics; Object kinetic Monte Carlo
Categories
Funding
- Euratom research and training programme [633053]
- CINECA award under the ISCRA initiative
- Academy of Finland [311472]
- Academy of Finland (AKA) [311472, 311472] Funding Source: Academy of Finland (AKA)
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In recent years, a number of systematic investigations of high-energy collision cascades in tungsten employing advanced defect analysis tools have shown that interstitial clusters can form complex non-planar dislocation structures. These structures are sessile in nature and may potentially have a strong impact on the long-term evolution of the radiation microstructure. To clarify this aspect, we selected several representative primary damage states of cascades debris and performed annealing simulations using molecular dynamics (MD). We found that immobile complexes of non-planar dislocation structures (CDS) evolve into glissile and planar shaped 1/2 < 1 1 1 > loops with an activation energy of similar to 1.5 eV. The CDS objects were implemented in an object kinetic Monte Carlo (OKMC) model accounting for the event of transformation into 1-D migrating loops, following the MD data. OKMC was then used to investigate the impact of the transformation event (and the associated activation energy) on the evolution of the microstructure.
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