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Stability of vacancy and interstitial dislocation loops in α -zirconium: atomistic calculations and continuum modelling
- Source :
- Journal of Nuclear Materials, Journal of Nuclear Materials, 2021, 554, pp.153059. ⟨10.1016/j.jnucmat.2021.153059⟩
- Publication Year :
- 2021
- Publisher :
- HAL CCSD, 2021.
-
Abstract
- We combine atomistic calculations and continuum laws to model irradiation-induced vacancy and interstitial dislocation loops in α -zirconium. A comprehensive set of Burgers vectors/stacking sequences in the prismatic and basal planes, of sizes accessible to experiments, are studied by Molecular Statics (MS) simulations. Their formation energies and structural details are determined using two different interatomic potentials for α -Zr, considering dislocation loops in hexagonal and circular shapes. Molecular Dynamics annealing of dislocation loops then validates the envisioned potential energy landscape. Finally, the continuum modelling hybridly calibrated on MS results and ab initio data indicate that the coexistence of vacancy and interstitial 〈 a 〉 loops is supported by stability arguments. We also establish the limitations of such an approach for quantitative predictions.
- Subjects :
- Nuclear and High Energy Physics
Materials science
Annealing (metallurgy)
Continuum (design consultancy)
Stacking
Ab initio
chemistry.chemical_element
02 engineering and technology
01 natural sciences
Molecular physics
010305 fluids & plasmas
Molecular dynamics
Condensed Matter::Materials Science
Vacancy defect
0103 physical sciences
General Materials Science
Zirconium
Atomistic calculations
021001 nanoscience & nanotechnology
Dislocation loops
Nuclear Energy and Engineering
chemistry
[PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]
Line tension models
Dislocation
0210 nano-technology
Subjects
Details
- Language :
- English
- ISSN :
- 00223115
- Database :
- OpenAIRE
- Journal :
- Journal of Nuclear Materials, Journal of Nuclear Materials, 2021, 554, pp.153059. ⟨10.1016/j.jnucmat.2021.153059⟩
- Accession number :
- edsair.doi.dedup.....3c3553dd7081ff2dab6e7b7989c3447a