Data Science

The Accident at the Fukushima Daiichi Nuclear Power Station, which occurred in March 2011, had a very strong impact on the nuclear community. Three reactors suffered core damage and fission products were released to the environment. Paul Scherrer Institute (PSI) has participated in an Organisation for Economic Cooperation and Development (OECD) project, Benchmark Study of the Accident at the Fukushima (BSAF). The project aimed to evaluate and analyse the accident progression, likely end-state of the reactor core after the accidents, and the release of radioactivity to the environment. PSI has concentrated on the analysis of unit 3 using MELCOR 2.1. Hundreds of calculations have been performed and a plausible scenario which predicted remarkably well the main signatures has been selected.

Through the combination of time-resolved X-ray absorption spectroscopy and transient experimentation, we were able to capture an ammonia inhibition effect on the rate-limiting copper re-oxidation at low temperature.

We report the discovery of a field driven transition from a single-q to multi-q spin density wave (SDW) in the tetragonal heavy fermion compound CeAuSb₂. Polarized along c, the sinusoidal SDW amplitude is 1.8(2)μ_B/Ce for T<N=6.25(10)K with a wave vector q₁=(η,η,1/2) [η=0.136(2)]. For H || c, harmonics appearing at 2q₁ evidence a striped magnetic texture below μ₀H₁=2.78(1) T.

Classical theory predicts that supersaturated carbonate solutions consist mostly of ions and ion pairs, with a small number of larger clusters present in the solution. The population of the different sized clusters in a solution is solely defined by the cluster’s size dependent Free Energy. If clusters are large enough they serve as nucleation germs for a new solid phase. The nucleation occurs once the surface free energy barrier posed by the new solid-liquid interface is overcome by the free energy win from bulk phase growth.

In findings recently published in Nature Photonics, a team including researchers from the UK, the Netherlands and Photon Sciences division head Gabriel Aeppli have investigated multi-photon THz absorption in Si:P. Their studies, using the THz free-electron laser FELIX, discovered a two photon absorption cross-section ten orders of magnitude higher than that of a natural hydrogen atom and may enable new methods in quantum control. In addition to the original publication their findings are also discussed in a 'News and Views' article.

High carrier density quantum wells embedded within a Mott insulating matrix present a rich arena for exploring unconventional electronic phase behavior ranging from non-Fermi-liquid transport and signatures of quantum criticality to pseudogap formation. Probing the proposed connection between unconventional magnetotransport and incipient electronic order within these quantum wells has however remained an enduring challenge due to the ultra-thin layer thicknesses required.

Ultrasoft colloids typically do not spontaneously crystallize, but rather vitrify, at high concentrations. Combining in situ rheo–small-angle-neutron-scattering experiments and numerical simulations we show that shear facilitates crystallization of colloidal star polymers in the vicinity of their glass transition. With increasing shear rate well beyond rheological yielding, a transition is found from an initial bcc-dominated structure to an fcc-dominated one.

Members of the Alvra group led an investigation into the fate of charge carrier dynamics in metal oxide semiconductor nanomaterials. The experiments were performed at the Advanced Photon Source (Argonne, IL, USA) and used a PSI-designed von Hamos geometry X-ray emission spectrometer that was constructed for the experiment to perform resonant XES measurements on a solution of 32 nm diameter ZnO nanoparticles photo-excited with 3.2 eV (355 nm) short laser pulses. The measurement showed that the hole-trapping takes place within less than 100 ps and the trapping site in the ZnO crystal lattice is at oxygen vacancies in the lattice. The trapping of the hole results in a local structural distortion, where the four neighbouring Zn atoms move away from the vacancy. The measurement demonstrated the strength of the RXES technique's ability to probe both the electronic and geometric structure of materials and the results were recently published in Nature Communications.

Sulfate in biogenic carbonates is an important proxy for reconstructing the marine sulfur cycle. To investigate the exact location of carbonate associated sulfate (CAS) in biogenic carbonates and the effects of diagenetic alteration on sulfur in carbonates, shells of the marine bivalve Arctica islandica were artificially altered in modified seawater. Sulfur XANES analyses showed that CAS in A. islandica is indeed incorporated into the mineral part of the pristine shell, most likely as a hydrated or partly hydrated sulfate phase. The multi-analytical approach of XANES and µ-XRF analyses, sulfur isotope measurements, NanoSIMS analyses, and microstructural analysis on thin-sections of the shell samples further revealed that the different sulfur in a bivalve shell sensitively reacts to artificially induced hydrothermal alteration.

Through the use of Time-of-Flight Three Dimensional Polarimetric Neutron Tomography (ToF 3DPNT) we have for the first time successfully demonstrated a technique capable of measuring and reconstructing three dimensional magnetic field strengths and directions unobtrusively and non-destructively with the potential to probe the interior of bulk samples which is not amenable otherwise.

Using the FEMTO slicing source at SLS, we have studied the structural response during the photoinduced transition in a charge-ordered Pr_1-xCa_xMnO₃ thin films. By investigating the dynamics of both superlattice reflections and regular Bragg peaks, we disentangle the different structural contributions and analyze their relevant time-scales. Comparing these results with studies of the charge order and magnetic dynamics, a comprehensive picture of the phase transition linked to a single critical fluence f_c is proposed.

Using a unique set of well-defined silica-supported Ni nanoclusters (1–7 nm) and advanced characterization methods it was proved how structure sensitivity influences the mechanism of catalytic CO2 reduction, the nature of which has been long debated.

Hydrogen is at the source of degradation mechanisms affecting mechanical properties of many structural metal materials. In nuclear power plants, zirconium alloy fuel cladding tubes take up a part of the hydrogen from coolant water due to oxidation. Because of the high mobility of hydrogen interstitial atoms down temperature and concentration gradients and up stress gradients, hydrogen distribution in fuel claddings can often be non-uniform, arising the risk for the integrity of spent fuel rods under mechanical load. At the Laboratory of Nuclear Materials (LNM) in collaboration with the Laboratory of Neutron Scattering and Imaging (LNS), hydrogen redistribution in zirconium alloys was quantified by neutron radiography using the state-of-the-art detector of PSI Neutron Microscope, and the concentration was computed based on thermodynamics, to predict hydrogen diffusion and precipitation for used nuclear fuel.

The real-space spin texture and the relevant magnetic parameters were investigated for an easy-axis non-centrosymmetric ferromagnet Cr₁₁Ge₁₉ with Nowotny chimney ladder structure. Using Lorentz transmission electron microscopy,we report the formation of bi-Skyrmions,i.e., pairs of spin vortices with opposite magnetic helicities.

In-situ neutron diffraction studies performed on metastable 201 stainless steel combined with EBSD measurements confirm that ε-martensite is a precursor for α′-martensite during uniaxial and equibiaxial deformation at the same loading rate. In both loading states, the grains that contain martensite belong to orientations for which the leading partial dislocations have higher Schmid factor than the trailing partial dislocations. The martensitic transformation is suppressed during equibiaxial loading as a consequence of the different textures formed during deformation.

The investigation of the nuclear fuel at very high burnup is critical for evaluating the safety margin for the evaluated fuel in normal as well as in accidental conditions. PSI is one of the very few hot laboratories which possess access to irradiated UO2 fuel with very high burnup from commercial reactors. The application of relevant tools for the investigation, handling and analysis of those highly irradiated materials emphasize the necessary expertise.

The implementation of Focused Ion Beam instruments in material research laboratories during the last decade has not only strongly improved the preparation of very thin specimens for the Transmission Electron Microscope (TEM), in particular at interfaces, but also led to the development of new analysis methods inside the instrument itself. It became a powerful instrument for the analyses of highly radioactive materials, because it allows for the production and analysis of very small specimens that can be then analyzed with very sensitive detectors without strong interference from the radiation field of the specimen itself.