Regensburg 2016 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 8: Topical session: Integrated computational materials engineering for design of new materials II
MM 8.3: Vortrag
Montag, 7. März 2016, 12:30–12:45, H38
DFT-simulations of W-Be-alloys for ITER — •Jens Bröder1,2, Martin Köppen2, Daniel Wortmann1, Stefan Blügel1, and Christian Linsmeier2 — 1Peter Grünberg Institute (PGI-1) and Institute for Advanced Simulation (IAS-1), Forschungszentrum Jülich GmbH, 52425 Jülich, Germany — 2Institut für Energie- und Klimaforschung - Plasmaphysik, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany
One of the key challenges in the construction of the fusion reactor ITER lies in understanding the evolution of wall materials mostly consisting of W and Be. Here, experiments performing a chemical analysis by interpreting photoelectron spectroscopy spectra are very important. Density functional theory simulations with an all-electron code can assist by relating the measured core-level shift to the chemical environment and therefore support the evaluation of such core-level spectra. Furthermore, the simulated density of states allows the determination of the electronic properties as validated experimentally by valence-band spectroscopy.
In this talk we present calculations of core-level shifts using the FLEUR-code [1]. We use the initial-state approximation and show results for tungsten-beryllium alloys and compare them to experimental findings. In detail, we discuss the surface core-level shifts of relaxed tungsten surfaces and the chemical shifts of stable W-Be alloys.
We acknowledge financial support in part from MAX (Materials design at the eXascale) Horizon 2020 EINFRA-5.
[1] http://www.flapw.de