Our collaborative EU-Japan HPC simulation project on large-scale ab-initio modelling of Tungsten

Atomistic structure of self-interstitial defect in bulk tungsten. Background image from JFRS-1 supercomputer, adapted from source (www.iferc.org)

We are glad to announce that a joint EU-Japan HPC project led by the BSC Fusion Group’s researcher Julio Gutiérrez has been recently granted 350K node-h (14,000,000 core-h). The project will run over one year 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).

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Fusion Group presentation on linear-scaling DFT calculations of Tungsten at ACS Spring 2021

The BSC Fusion Group’s researcher Dr  Julio Gutiérrez presented our recent progress on the FusionCAT project work on “Large-scale ab-initio study of tungsten metal from linear-scaling density functional theory methods” at the American Chemical Society’s (ACS) Division Computers in Chemistry (COMP) Symposium on Materials Science focused on Method Development/Machine Learning/Material Properties (Paper ID 3529923). The presentation took place on April 5 and it is available on-demand between April 19-30 on the conference web platform.

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The flexibilities of wavelets for electronic structure calculations in large systems

The video recording and slides from the webinar given by our BigDFT collaborators on the 12th of November 2020, titled “The Flexibilities of Wavelets for Electronic Structure Calculations in Large systems”, is now available on the MaX Centre’s webpage. The webinar presents some of the features made possible by the peculiar properties of Daubechies wavelets, and it focuses on the usage of Density Functional Theory (DFT) for large-scale systems.

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Our Fusion Group’s project on Tungsten modelling by Linear Scaling DFT granted by RES

We are pleased to announce that our group has been awarded a new project at the Spanish Supercomputing Network (RES). RES will provide over 2 million CPU/h for the next 4 months (November 2020 – February 2021), with a likely extension for a second 4-month period (until June 2021) making a total of 4,397,000 CPU/h. We will use the RES top-quality resources in MareNostrum 4, equipped with 165,888 Intel Xeon Platinum 8160 cores, 2.10GHz with Intel Omni-Path.

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Proton irradiation decelerates corrosion in structural materials from a molten salt reactor

Beam-facing side comparison regions of Ni-20Cr samples. Schematic of the irradiated (in orange) and unirradiated (in green). Zones and SEM images of the beam-facing side of the Ni-20Cr foils after 4 h at 650 °C at a beam current density of 2.5 μA/cm^2. Scale bar: 200 μm. Image adapted from Nat.Comm. 11 (2020) 3430.

Radiation nearly always deteriorates the materials exposed to it, requiring replacement of key components in high-radiation environments such as nuclear reactors. But for certain alloys that could be used in fission or fusion reactors, the opposite turns out to be true: Researchers from MIT and Lawrence Berkeley National Laboratory have now found that instead of hastening the material’s degradation, radiation actually improves its resistance, potentially doubling the material’s useful lifetime. This finding came as a surprise to nuclear scientists and can be potentially used in new fusion reactors designs. The work lead by Weiyue Zhou and Prof. Michael Short have been recently published in Nature Communications.

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