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Multiscale modelling of hydrogen behaviour on beryllium (0001) surface

Stihl, Ch. 1; Vladimirov, P. V. ORCID iD icon 1
1 Karlsruher Institut für Technologie (KIT)

Abstract:

Beryllium is proposed to be a neutron multiplier and plasma facing material in future fusion devices. Therefore, it is crucial to acquire an understanding of the microscopic mechanisms of tritium accumu- lation and release as a result of transmutation processes that Be undergoes under neutron irradiation. A multiscale simulation of ad- and desorption of hydrogen isotopes on the beryllium (0 0 01) surface is developed. It consists of ab initio calculations of certain H adsorption configurations, a suitable clus- ter expansion approximating the energies of arbitrary configurations, and a kinetic Monte Carlo method for dynamic simulations of adsorption and desorption. The processes implemented in the kinetic Monte Carlo simulation are deduced from further ab initio calculations comprising both, static relaxation as well as molecular dynamics runs. The simulation is used to reproduce experimental data and the results are compared and discussed. Based on the observed results, proposals for a refined model are made.


Volltext §
DOI: 10.5445/IR/1000062467
Originalveröffentlichung
DOI: 10.1016/j.nme.2016.08.003
Scopus
Zitationen: 10
Dimensions
Zitationen: 11
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Angewandte Materialien – Angewandte Werkstoffphysik (IAM-AWP)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2016
Sprache Englisch
Identifikator ISSN: 2352-1791
urn:nbn:de:swb:90-624676
KITopen-ID: 1000062467
HGF-Programm 31.03.06 (POF III, LK 01) Brutblanket-Entwicklung
Erschienen in Nuclear materials and energy
Verlag Elsevier
Band 9
Seiten 547-553
Schlagwörter Ab initio, First principles, Beryllium, Hydrogen, Deuterium, Tritium, Interaction, Surface, Reconstruction, Multiscale modeling, Dimer method
Nachgewiesen in Scopus
Dimensions
Globale Ziele für nachhaltige Entwicklung Ziel 7 – Bezahlbare und saubere Energie
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