7th Meeting of the CCN

The 7th biennial meeting of the Code Centres Network was held virtually from 18 – 20 October 2021. The Scientific Secretary is Christian Hill (Unit Head, Atomic and Molecular Data Unit, IAEA).

The meeting focuses on computational simulations of radiation damage in nuclear materials, particularly (1) collisional cascade simulations of neutron-irradiated fusion reactor materials and (2) density functional theory calculations of the energetics, evolution and properties of radiation-induced defects in such materials.

The IAEA maintains two databases relevant to this research: CascadesDB and DefectDB. Their development and population relies on efforts by research groups who participate in the Code Centres Network, coordinated by meetings such as this one, which set priorities, evaluate and recommend data, and identify data needs.

In addition to reviewing recent research in cascade simulation and DFT studies of defects, the issue of high-dose (several displacements per atom) damage (in fission reactors as well as candidates for experimental controlled fusion devices) was addressed, and the scope for the use of CascadesDB and DefectDB within the multiscale modelling workflows of the ENTENTE (European Database for Multiscale Modelling of Radiation Damage) project assessed.

CCN 7 group photo

Agenda

Monday, 18 October 2021

14:00 – 14:30Melissa DENECKE (DIR-NAPC), Arjan KONING (SH-NDS), Christian HILL (UH, AMD Unit): Welcome, introduction of the participants, adoption of the agenda
14:30 – 15:00Marta SERRANO (Centro de Investigaciones Energeticas, Medioambientales y Tecnologicas, Spain)
Status of the ENTENTE database, Sept 2020 – Oct 2021
15:00 – 15:30Andrea SAND (Aalto University, Finland)
Electronic energy losses in collision cascade simulations
[abstract (pdf: 42.6 KB)]
15:30 – 15:50Virtual Coffee Break
15:50 – 16:20Fei GAO (Department of Nuclear Engineering and Radiological Science, University of Michigan, United States of America)
Radiation Resistance in Multicomponent Equiatomic Alloys
[abstract (pdf: 70.9 KB)]
16:20 – 16:50Wahyu SETYAWAN (Pacific Northwest National Laboratory, United States of America)
Cascade simulations in W-Ni-Fe heavy alloys and DFT study of He interaction with transmutation solutes in nano ferritic alloys
[abstract (pdf: 44.5 KB)]

Tuesday, 19 October 2021

14:00 – 14:30Huiqiu DENG (Hunan University, China)
Interatomic potentials and displacement cascade simulations for W and W-based alloys
[abstract (pdf: 68.5 KB)]
14:30 – 15:00Christophe DOMAIN (EDF R&D Lab Les Renardières, France)
Statistical analysis of displacement cascades in Fe, W and Ni ; solute segregation at grain boundaries in Fe
15:00 – 15:20Virtual Coffee Break
15:20 – 15:50Christian HILL (IAEA)
The IAEA CascadesDB and DefectDB databases
15:50 – 16:20Utkarsh BHARDWAJ (Computational Analysis Division, Bhabha Atomic Research Centre, India)
Integration of CSaransh with CascadesDB
[abstract (pdf: 68.4 KB)]
16:20 – 16:50Manoj Kumar WARRIER (Computational Analysis Division, Bhabha Atomic Research Centre, India)
Defect Cluster Classification, Morphology and Stability Studies from Molecular Dynamics Simulations of Collision Cascades
[abstract (pdf: 46.0 KB)]
With Utkarsh BHARDWAJ

Wednesday, 20 October 2021

14:00 – 14:30María J. CATURLA (Department of Applied Physics, University of Alicante, Spain)
Collision cascades in the presence of dislocations
[abstract (pdf: 35.8 KB)]
14:30 – 15:00Alexandra GORYAEVA ((CEA Saclay), France)
Machine learning for atomistic materials science
[abstract (pdf: 83.7 KB)]
with Mihai Cosmin MĂRINICĂ
15:00 – 15:30Jiting TIAN (Institute of Nuclear Physics and Chemistry (CAEP), China)
Computational studies of high-dose radiation damage in hcp Zirconium
[abstract (pdf: 130.7 KB)]
15:30 – 15:50Virtual Coffee Break
15:50 – 16:20Daniel MASON (Culham Centre for Fusion Energy, United Kingdom)
Simulated irradiation in the high-dose limit
[abstract (pdf: 54.7 KB)]
16:20 – 17:00Discussion (all participants)

Presentations

Utkarsh BHARDWAJ (Computational Analysis Division, Bhabha Atomic Research Centre, India)
Integration of CSaransh with CascadesDB
[abstract (pdf: 68.4 KB)]

María J. CATURLA (Department of Applied Physics, University of Alicante, Spain)
Collision cascades in the presence of dislocations
[abstract (pdf: 35.8 KB)]

Huiqiu DENG (Hunan University, China)
Interatomic potentials and displacement cascade simulations for W and W-based alloys
[abstract (pdf: 68.5 KB)]

Christophe DOMAIN (EDF R&D Lab Les Renardières, France)
Statistical analysis of displacement cascades in Fe, W and Ni ; solute segregation at grain boundaries in Fe

Fei GAO (Department of Nuclear Engineering and Radiological Science, University of Michigan, United States of America)
Radiation Resistance in Multicomponent Equiatomic Alloys
[abstract (pdf: 70.9 KB)]

Alexandra GORYAEVA ((CEA Saclay), France)
Machine learning for atomistic materials science
[abstract (pdf: 83.7 KB)]
with Mihai Cosmin MĂRINICĂ

Christian HILL (IAEA)
The IAEA CascadesDB and DefectDB databases

Daniel MASON (Culham Centre for Fusion Energy, United Kingdom)
Simulated irradiation in the high-dose limit
[abstract (pdf: 54.7 KB)]

Andrea SAND (Aalto University, Finland)
Electronic energy losses in collision cascade simulations
[abstract (pdf: 42.6 KB)]

Marta SERRANO (Centro de Investigaciones Energeticas, Medioambientales y Tecnologicas, Spain)
Status of the ENTENTE database, Sept 2020 – Oct 2021

Wahyu SETYAWAN (Pacific Northwest National Laboratory, United States of America)
Cascade simulations in W-Ni-Fe heavy alloys and DFT study of He interaction with transmutation solutes in nano ferritic alloys
[abstract (pdf: 44.5 KB)]

Jiting TIAN (Institute of Nuclear Physics and Chemistry (CAEP), China)
Computational studies of high-dose radiation damage in hcp Zirconium
[abstract (pdf: 130.7 KB)]

Manoj Kumar WARRIER (Computational Analysis Division, Bhabha Atomic Research Centre, India)
Defect Cluster Classification, Morphology and Stability Studies from Molecular Dynamics Simulations of Collision Cascades
[abstract (pdf: 46.0 KB)]
With Utkarsh BHARDWAJ