6th Meeting of the CCN

The 6th biennial meeting of the Code Centres Network, 16 – 18 October 2019, was held in Room M0E79 at IAEA Headquarters in Vienna, Austria. The Scientific Secretary was Christian Hill (Unit Head, Atomic and Molecular Data Unit, IAEA).

The meeting discussed the ongoing development of the CascadesDB database of collisional cascades simulations in materials of relevance to fusion applications and its inclusion in a planned, broad-ranging suite of databases for fusion and fission material science with the following goals:

  • To include experimental measurements and observations, particularly on steel (microscopy, XRD, positron emission, etc.)
  • A fully-described set of DFT simulations and predictions of defect formation and behaviour, particularly in Fe.
  • To expose an API so that data can be retrieved automatically from the database and included in computational workflows. This would allow, for example, cascade simulations to be input into hybrid models which use additional data and modelling to predict embrittlement of reactor structural components.
  • To facilitate machine learning on large data sets, where available.
  • To assess uncertainty propagation and estimation.
CCN 6 group photo

Agenda

Wednesday, 16 October 2019

Session 1: Session I

Chair: Christian HILL

09:30 – 10:00Arjan KONING, Christian HILL: Welcome, introduction of the participants, adoption of the agenda
10:00 – 10:30Christian HILL (IAEA)
Background and current status of radiation damage data services of the Atomic and Molecular Data Unit
Review of the IAEA Crowdsourcing Challenge on Materials for Fusion
10:30 – 11:00Sergei DUDAREV (Culham Centre for Fusion Energy, United Kingdom)
Radiation defect data for a Virtual Tokamak Model
[abstract (pdf: 62.8 KB)] [presentation (pdf: 6.4 MB)]
11:00 – 11:30Coffee Break
11:30 – 12:00Andrea SAND (Department of Physics, University of Helsinki, Finland)
Variation and uncertainty in cascade damage predictions from simulations
[abstract (pdf: 78.2 KB)]
12:00 – 12:30Roman VOSKOBOYNIKOV (Kurchatov Institute, Russia)
Ordered materials in nuclear engineering and radiation technology
[abstract (pdf: 124.9 KB)]
12:30 – 14:00Lunch
Session 2: Session II

Chair: Andrea SAND

14:00 – 14:30NOMOTO Akiyoshi (Materials Science Research Laboratory, Central Research Institute of Electric Power Industry (CRIEPI), Japan)
Atom probe tomography of reactor pressure vessel steels
14:30 – 15:00Wahyu SETYAWAN (Pacific Northwest National Laboratory, United States of America)
Displacement Cascade Simulations in FCC Ni-Fe Solid Solutions
[abstract (pdf: 69.0 KB)]
15:00 – 15:30Marta SERRANO (Centro de Investigaciones Energeticas, Medioambientales y Tecnologicas, Spain)
CIEMAT contribution to the IAEA Code Centres Network (CCN)
[abstract (pdf: 53.6 KB)]
15:30 – 16:00Coffee Break
16:00 – 16:30Manoj Kumar WARRIER (Computational Analysis Division, Bhabha Atomic Research Centre, India)
Multi-scale modeling of surrogate ion irradiation damage
[abstract (pdf: 45.8 KB)]
16:30 – 17:00Mihai Cosmin MĂRINICĂ ((CEA Saclay), France)
Up-to-date approaches for atomistic material science
[abstract (pdf: 55.0 KB)]
19:00 – 21:30Social Dinner: Restaurant König von Ungarn, Schulerstraße 10, 1010 Wien

Thursday, 17 October 2019

Session 3: Session III

Chair: Sergei DUDAREV

09:00 – 09:30María J. CATURLA (Department of Applied Physics, University of Alicante, Spain)
How can we make the best use of collision cascade data for multiscale models?
[abstract (pdf: 59.6 KB)]
09:30 – 10:00Christophe DOMAIN (EDF R&D Lab Les Renardières, France)
High throughput DFT calculations in metals: synergy of irradiation defects and solutes and combinatorial configurations
[abstract (pdf: 43.9 KB)]
10:00 – 10:30Manoj Kumar WARRIER (Computational Analysis Division, Bhabha Atomic Research Centre, India)
Analysis and Visualization of collision cascades data
[abstract (pdf: 45.4 KB)]
On behalf of Utkarsh BHARDWAJ
10:30 – 11:00Coffee Break
11:00 – 12:30Discussion (all): Prospects for improvement and expansion of CascadesDB
12:30 – 14:00Lunch
Session 4: Session IV

Chairs: Marta SERRANO and Christophe DOMAIN

14:00 – 17:00Discussion (all): Provision and exploitation of experimental and theoretical data sets of relevance to radiation damage

Friday, 18 October 2019

Session 5: Session V

Chair: Christian HILL

09:00 – 11:00Discussion (all): Practical aspects: data availability, upload, validation, provenance and licensing; Formulation of future plans and roadmap
11:00 – 11:30Coffee Break
11:30 – 12:30Recommendations and drafting of meeting report
12:30 – 13:00Final Comments and Review; Adjournment of Meeting

Presentations

María J. CATURLA (Department of Applied Physics, University of Alicante, Spain)
How can we make the best use of collision cascade data for multiscale models?
[abstract (pdf: 59.6 KB)]

Christophe DOMAIN (EDF R&D Lab Les Renardières, France)
High throughput DFT calculations in metals: synergy of irradiation defects and solutes and combinatorial configurations
[abstract (pdf: 43.9 KB)]

Sergei DUDAREV (Culham Centre for Fusion Energy, United Kingdom)
Radiation defect data for a Virtual Tokamak Model
[abstract (pdf: 62.8 KB)] [presentation (pdf: 6.4 MB)]

Christian HILL (IAEA)
Background and current status of radiation damage data services of the Atomic and Molecular Data Unit
Review of the IAEA Crowdsourcing Challenge on Materials for Fusion

Mihai Cosmin MĂRINICĂ ((CEA Saclay), France)
Up-to-date approaches for atomistic material science
[abstract (pdf: 55.0 KB)]

NOMOTO Akiyoshi (Materials Science Research Laboratory, Central Research Institute of Electric Power Industry (CRIEPI), Japan)
Atom probe tomography of reactor pressure vessel steels

Andrea SAND (Department of Physics, University of Helsinki, Finland)
Variation and uncertainty in cascade damage predictions from simulations
[abstract (pdf: 78.2 KB)]

Marta SERRANO (Centro de Investigaciones Energeticas, Medioambientales y Tecnologicas, Spain)
CIEMAT contribution to the IAEA Code Centres Network (CCN)
[abstract (pdf: 53.6 KB)]

Wahyu SETYAWAN (Pacific Northwest National Laboratory, United States of America)
Displacement Cascade Simulations in FCC Ni-Fe Solid Solutions
[abstract (pdf: 69.0 KB)]

Roman VOSKOBOYNIKOV (Kurchatov Institute, Russia)
Ordered materials in nuclear engineering and radiation technology
[abstract (pdf: 124.9 KB)]

Manoj Kumar WARRIER (Computational Analysis Division, Bhabha Atomic Research Centre, India)
Multi-scale modeling of surrogate ion irradiation damage
[abstract (pdf: 45.8 KB)]

Manoj Kumar WARRIER (Computational Analysis Division, Bhabha Atomic Research Centre, India)
Analysis and Visualization of collision cascades data
[abstract (pdf: 45.4 KB)]
On behalf of Utkarsh BHARDWAJ