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Multiscale modelling of hydrogen behaviour on beryllium (0001) surface

Stihl, Ch.; Vladimirov, P.V.

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.

Zugehörige Institution(en) am KIT Institut für Angewandte Materialien - Angewandte Werkstoffphysik (IAM-AWP)
Publikationstyp Zeitschriftenaufsatz
Jahr 2016
Sprache Englisch
Identifikator DOI: 10.1016/j.nme.2016.08.003
ISSN: 2352-1791
URN: urn:nbn:de:swb:90-624676
KITopen ID: 1000062467
HGF-Programm 31.03.06; LK 01
Erschienen in Nuclear materials and energy
Band 9
Seiten 547-553
Lizenz CC BY-NC-ND 4.0: Creative Commons Namensnennung – Nicht kommerziell – Keine Bearbeitungen 4.0 International
Schlagworte Ab initio, First principles, Beryllium, Hydrogen, Deuterium, Tritium, Interaction, Surface, Reconstruction, Multiscale modeling, Dimer method
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