The fusion group materials modelling work advances thanks to the support of IFERC-CSC

Julio’s presentation at IFERC-CSC Workshop for JFRS-1 2021 projects, given on the 13th of May of 2022.

About one year ago, we wrote a post announcing that a collaborative EU-Japan HPC project led by the BSC Fusion Group’s researcher Julio Gutiérrez was generously funded in a competitive call coordinated within the framework of the Broader Approach (BA) Agreement.

This year, we are again glad to announce that our new project for the year 2022, titled Multi-Scale Atomistic Tungsten (MSAW), has been awarded 267K node-h (~10,688,000 core-h) on the Japan Fusion Reactor Simulator (JFRS-1), located at the Computational Simulation Centre of the International Fusion Energy Research Centre (IFERC-CSC) in Rokkasho (Aomori, Japan). The complete list of funded projects can be accessed here.

The main outcomes from our previous project were recently presented at an invited talk in the IFERC-CSC workshop held on the past 13th of May. The presentation covered the main objectives of the project, describing the results obtained, dissemination activities, shortcomings, and contingency actions carried out during the project. Of course, we also took the opportunity to acknowledge the invaluable support that we received from the IFERC-CSC team and the BA, giving us generous access to top-class resources that allow our research to keep growing and advancing towards the progress of better materials for fusion technologies.

In our new project, we will carry out an atomistic multiscale study to understand how tungsten’s thermal conductivity and mechanical properties are affected by structural changes during the reactor’s operation. We will construct machine-learning interatomic potentials (MLIP) for W that will allow the simulation of large scale models from molecular dynamics (MD) with an accuracy comparable to Density Functional Theory (DFT). The thermal properties of the defective W will be investigated based on our new MLIP and linear-scaling (LS) ab initio calculations using the BigDFT code. The proposed calculations aim to demonstrate the possibility of addressing the challenge of simulating realistic large-scale defective metallic systems with DFT calculations, which will be used for the development of appropriate materials for fusion reactors.

Schematic workflow of our new JFRS-1 2022 project. Quantum mechanical atomistic models of small tungsten structures are calculated from DFT. The generated data will be used to construct machine-learning interatomic potentials (MLIP). The properties of large defective models with increasing defects (pink and green lines in the centre plot: dislocation loops) will be calculated from classical molecular dynamics. These calculations will be used to predict the behaviour of reactor materials during operation. Picture: interior of Alacator C-Mod divertor (source: Wikipedia).

These tasks will be developed within the framework of FusionCAT and will be led by the BSC Fusion Group’s researchers Julio Gutiérrez, Mary Kate Chessey, Mervi Mantsinen and Xavier Sáez, along with the contribution of the BigDFT developers Stephan Mohr (NEXTMOL), Laura Ratcliff (University of Bristol, UK) and William Dawson (RIKEN Center for Computational Science in Kobe, Japan), and the participation from Japan of the DFT experts Hussein Assadi (RIKEN Center for Emergent Matter Science, Japan) and Marco Fronzi (Shibaura Institute of Technology, Japan).

This work was financially supported by the FusionCAT project with reference number 001-P-001722, co-financed by the European Union Regional Development Fund within the framework of the ERDF Operational Program of Catalonia 2014-2020, with the support of Generalitat of Catalonia.

 

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