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UNIVERSITY OF BUCHAREST
FACULTY OF PHYSICS Guest
2024-11-22 1:46 |
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Conference: Bucharest University Faculty of Physics 2024 Meeting
Section: Solid State Physics and Materials Science
Title:
Investigation of boron-based compounds for hydrogen isotopes retention and release: experimental and theoretical insights
Authors:
Bianca-Georgiana ȘOLOMONEA (1,2), George-Alexandru NEMNEȘ (2,3,4), Călin-Andrei PANTIȘ-SIMUȚ (2,3,4), Paul DINCA (1), Corneliu STAICU (1,2), Corneliu POROȘNICU (1)
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Affiliation:
1) National Institute for Laser, Plasma and Radiation Physics (INFLPR), Atomiştilor Street 409, 077125 Măgurele, Ilfov, Romania
2) Faculty of Physics, University of Bucharest, Atomistilor 405, Magurele-Ilfov 077125, Romania
3) Research Institute of the University of Bucharest (ICUB), Mihail Kogalniceanu Blvd 36-46, Bucharest 050107, Romania
4) Horia Hulubei National Institute for Physics and Nuclear Engineering, Reactorului 30, Magurele-Ilfov 077125, Romania
E-mail
biancasolomonea@yahoo.com
Keywords:
Abstract:
Boron and its compounds represent a novel material that will be implemented in the fusion nuclear reactor proposed at the International Thermonuclear Experimental Reactor (ITER). As boron has a high affinity for certain elements, such as nitrogen, carbon, or oxygen [1], a boronization process is needed in order to reduce the impurities from residual gas and to lower the energy required for plasma ignition. Here, the boron structures are studied from both the experimental and theoretical points of view. Electronic properties and the activation energies of hydrogen isotopes in boron-crystalline structures are determined for certain reactions, such as: diffusion, trapping, and detrapping. Here we employ ab-initio calculations, in the framework of density functional theory (DFT), molecular dynamics (MD), and nudged elastic method (NEB). The study also shows the high affinity of boron to hydrogen, given by the large activation energies, meaning that a lot of energy is necessary in the process for an H atom to leave the structure. From the experimental results, a high temperature of desorption is observed in the thermal desorption spectra.
To confirm the obtained theoretical results, boron, and gaseous-intrusions boron layers were produced using high impulse power magnetron sputtering (HiPIMS), as this deposition method can provide ions energy with similar values to the ones obtained in ITER. The samples were deposited on tungsten substrates, as it is desired to simulate as good as possible the fusion reactor conditions. The deposited samples are being studied from a morphological and structural point of view, while the deuterium retention in the co-deposited layers is analyzed. The results are consistent and the experimental confirmation of the activation energies will be further investigated.
References:
[1] K Shirai. Electronic structures and mechanical properties of boron and boron-rich crystals (part i). Journal of Superhard Materials, 32:205–225, 2010.
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