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.
Agenda
Wednesday, 16 October 2019
Session 1: Session I
Chair: Christian HILL
| 09:30 – 10:00 | Arjan KONING, Christian HILL: Welcome, introduction of the participants, adoption of the agenda |
| 10:00 – 10:30 | 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 |
| 10:30 – 11:00 | Sergei DUDAREV (Culham Centre for Fusion Energy, United Kingdom) Radiation defect data for a Virtual Tokamak Model [abstract (pdf)] [presentation (pdf: 6.4 MB)] |
| 11:00 – 11:30 | Coffee Break |
| 11:30 – 12:00 | Andrea SAND (Department of Physics, University of Helsinki, Finland) Variation and uncertainty in cascade damage predictions from simulations [abstract (pdf)] |
| 12:00 – 12:30 | Roman VOSKOBOYNIKOV (Kurchatov Institute, Russia) Ordered materials in nuclear engineering and radiation technology [abstract (pdf)] |
| 12:30 – 14:00 | Lunch |
Session 2: Session II
Chair: Andrea SAND
| 14:00 – 14:30 | NOMOTO Akiyoshi (Materials Science Research Laboratory, Central Research Institute of Electric Power Industry (CRIEPI), Japan) Atom probe tomography of reactor pressure vessel steels |
| 14:30 – 15:00 | Wahyu SETYAWAN (Pacific Northwest National Laboratory, United States of America) Displacement Cascade Simulations in FCC Ni-Fe Solid Solutions [abstract (pdf)] |
| 15:00 – 15:30 | Marta SERRANO (Centro de Investigaciones Energeticas, Medioambientales y Tecnologicas, Spain) CIEMAT contribution to the IAEA Code Centres Network (CCN) [abstract (pdf)] |
| 15:30 – 16:00 | Coffee Break |
| 16:00 – 16:30 | Manoj Kumar WARRIER (Computational Analysis Division, Bhabha Atomic Research Centre, India) Multi-scale modeling of surrogate ion irradiation damage [abstract (pdf)] |
| 16:30 – 17:00 | Mihai Cosmin MĂRINICĂ ((CEA Saclay), France) Up-to-date approaches for atomistic material science [abstract (pdf)] |
| 19:00 – 21:30 | Social Dinner: Restaurant König von Ungarn, Schulerstraße 10, 1010 Wien |
Thursday, 17 October 2019
Session 3: Session III
Chair: Sergei DUDAREV
| 09:00 – 09:30 | 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)] |
| 09:30 – 10:00 | 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)] |
| 10:00 – 10:30 | Manoj Kumar WARRIER (Computational Analysis Division, Bhabha Atomic Research Centre, India) Analysis and Visualization of collision cascades data [abstract (pdf)] On behalf of Utkarsh BHARDWAJ |
| 10:30 – 11:00 | Coffee Break |
| 11:00 – 12:30 | Discussion (all): Prospects for improvement and expansion of CascadesDB |
| 12:30 – 14:00 | Lunch |
Session 4: Session IV
Chairs: Marta SERRANO and Christophe DOMAIN
| 14:00 – 17:00 | Discussion (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 – 11:00 | Discussion (all): Practical aspects: data availability, upload, validation, provenance and licensing; Formulation of future plans and roadmap |
| 11:00 – 11:30 | Coffee Break |
| 11:30 – 12:30 | Recommendations and drafting of meeting report |
| 12:30 – 13:00 | Final Comments and Review; Adjournment of Meeting |
Participants
19 participants from 9 countries.
| María J. CATURLA | Department of Applied Physics, University of Alicante, Spain | ||
| Christophe DOMAIN | EDF R&D Lab Les Renardières, France | ||
| Sergei DUDAREV | Culham Centre for Fusion Energy, United Kingdom | ||
| Christian HILL | IAEA | ||
| Mihai Cosmin MĂRINICĂ | (CEA Saclay), France | ||
| NOMOTO Akiyoshi | Materials Science Research Laboratory, Central Research Institute of Electric Power Industry (CRIEPI), Japan | ||
| Andrea SAND | Department of Physics, University of Helsinki, Finland | ||
| Marta SERRANO | Centro de Investigaciones Energeticas, Medioambientales y Tecnologicas, Spain | ||
| Wahyu SETYAWAN | Pacific Northwest National Laboratory, United States of America | ||
| Roman VOSKOBOYNIKOV | Kurchatov Institute, Russia | ||
| Manoj Kumar WARRIER | Computational Analysis Division, Bhabha Atomic Research Centre, India | ||
| Kalle HEINOLA | IAEA | ||
| Matteo BARBARINO | IAEA | ||
| Jean-Christophe SUBLET | IAEA | ||
| Byeongchan LEE | Kyung Hee University, South Korea | Observer | |
| Jeffrey MODELL | IAEA | Observer | |
| Hiren GANATRA | IAEA | Observer | |
| Tomás BEAS | IAEA | Observer | |
| Ludmila MARIAN | IAEA |
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)]
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)]
Sergei DUDAREV (Culham Centre for Fusion Energy, United Kingdom)
Radiation defect data for a Virtual Tokamak Model
[abstract (pdf)] [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)]
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 (Aalto University, Finland)
Variation and uncertainty in cascade damage predictions from simulations
[abstract (pdf)]
Marta SERRANO (Centro de Investigaciones Energeticas, Medioambientales y Tecnologicas, Spain)
CIEMAT contribution to the IAEA Code Centres Network (CCN)
[abstract (pdf)]
Wahyu SETYAWAN (Pacific Northwest National Laboratory, United States of America)
Displacement Cascade Simulations in FCC Ni-Fe Solid Solutions
[abstract (pdf)]
Roman VOSKOBOYNIKOV (Kurchatov Institute, Russia)
Ordered materials in nuclear engineering and radiation technology
[abstract (pdf)]
Manoj Kumar WARRIER (Computational Analysis Division, Bhabha Atomic Research Centre, India)
Multi-scale modeling of surrogate ion irradiation damage
[abstract (pdf)]
Manoj Kumar WARRIER (Computational Analysis Division, Bhabha Atomic Research Centre, India)
Analysis and Visualization of collision cascades data
[abstract (pdf)]
On behalf of Utkarsh BHARDWAJ