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15–19 Jul 2024
Metsätalo, University of Helsinki, Finland
Europe/Vienna timezone
The Decennial IAEA Technical Meeting on Atomic, Molecular and Plasma-Material Interaction Data for Fusion Science and Technology

Multiscale Modelling of Hydrogen Retention in High Dose Irradiated Microstructures

16 Jul 2024, 16:10
1h 30m
Metsätalo, 3rd floor, University of Helsinki

Metsätalo, 3rd floor, University of Helsinki

Unioninkatu 40 00170 Helsinki Finland

Speaker

Daniel Mason (UKAEA)

Description

Component-scale predictive models for how hydrogen isotopes interact with, and are retained by, irradiation-induced defects are required to inform design decisions in materials for fusion power. This is a multiscale materials modelling challenge, with a conceptual gap between electronic structure calculations on one hand, which provide high accuracy estimations of idealised elemental defect structures and binding, and partial differential equations on the other, which provide the long timescale evolution behaviour. This gap is due to the complexity of realistic irradiation microstructures.

We have developed and validated an interatomic potential suitable for large-scale molecular dynamics simulations in tungsten with hydrogen isotopes present[1], and used it to explore how defects respond to decoration by deuterium and tritium. In parallel, we have refined and simplified the mathematical formalism required to model generic gas-retention by complex defects, and developed a library of code providing a simple, flexible framework for modelling tritium retention in complex microstructures integrated into MOOSE.

In this talk I will describe recent work at UKAEA generating hydrogen isotope-decorated high-dose microstructures in tungsten[2,3], and validating atomistic and finite element simulations[4] against laboratory-scale experiments.

References:
[1] D.R. Mason, D. Nguyen-Manh et al, J. Phys. Cond. Matt. 35:495901 (2023)
[2] M. Boleininger, D.R. Mason et al, Sci. Rep. 13:1684 (2023)
[3] D.R. Mason, F. Granberg, et al, Phys. Rev. Mater 5:095403 (2021)
[4] https://github.com/aurora-multiphysics/achlys

Primary author

Co-authors

Dr Duc Nguyen-Manh (ukaea) Ms Sanjeet Kaur (ukaea) Dr Stephen Dixon (ukaea)

Presentation materials

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