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  5. A fast efficient multi-scale approach to modelling the development of hydride microstructures in zirconium alloys
 
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A fast efficient multi-scale approach to modelling the development of hydride microstructures in zirconium alloys
File(s)
Patel2021_CMS_AAM.pdf (10.58 MB)
Accepted version
Author(s)
Patel, Mitesh
Reali, Luca
Sutton, Adrian P
Balint, Daniel S
Wenman, Mark R
Type
Journal Article
Abstract
A mechanistic understanding of hydrogen diffusion and hydride precipitation at the microscale underpins the
prediction of delayed hydride cracking in zirconium alloy nuclear fuel cladding. We present a novel approach to
modelling the microstructures created by hydride precipitation at loaded notches in polycrystalline Zr alloys. The
model is multi-scale in that it includes the elastic dipole tensor of interstitial hydrogen in α-Zr, it treats the stressdriven diffusion of hydrogen at the meso-level (mm), it calculates the thermodynamically favourable spatial
arrangement of microhydrides and their assembly into macrohydride colonies, in a textured polycrystalline
sample, and it treats the full elastic field of the loaded notch and all the hydrides at a scale similar to the cladding
thickness. A simplifying innovation is the representation of the elastic field of a microhydride by a dislocation
dipole, where the Burgers vector is set to create the experimentally measured strain in the 〈1100〉 direction. The
model provides a predictive framework for treating elastic anisotropy, a variety of potential nucleation sites, and
different grain sizes. Simulated micrographs of hydride networks in polycrystalline samples with blunt and
sharper loaded notches are compared with experimental micrographs obtained at the same scale. The simulations
are extremely fast and calculations typically take around tens of seconds. This makes it possible to carry out
detailed sensitivity studies with respect to several pertinent metallurgical variables, as well as conducting
ensemble averaging of hydride microstructures.
Date Issued
2021-04-01
Date Acceptance
2020-12-31
Citation
Computational Materials Science, 2021, 190
URI
http://hdl.handle.net/10044/1/113533
URL
https://www.sciencedirect.com/science/article/pii/S0927025621000045
DOI
https://www.dx.doi.org/10.1016/j.commatsci.2021.110279
ISSN
0927-0256
Publisher
Elsevier
Journal / Book Title
Computational Materials Science
Volume
190
Copyright Statement
Copyright © Elsevier Ltd. All rights reserved. This manuscript version is made available under the CC-BY-NC-ND 4.0 license https://creativecommons.org/licenses/by-nc-nd/4.0/
License URL
https://creativecommons.org/licenses/by-nc-nd/4.0/
Identifier
https://www.sciencedirect.com/science/article/pii/S0927025621000045
Subjects
AB-INITIO
DELTA-HYDRIDE
DISLOCATIONS
GROWTH
Hydride precipitation and reorientation
HYDROGEN DIFFUSION
Materials Science
Materials Science, Multidisciplinary
Multi-scale modelling
PARTICLES
PHASE-FIELD MODEL
PRECIPITATION
Science & Technology
STRESS-FIELDS
Technology
THERMODYNAMICS
Zirconiu m
Publication Status
Published
Article Number
110279
Date Publish Online
2021-01-22
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