RT info:eu-repo/semantics/article
T1 Structure and motion of tritium and helium in the breeding-blanket-relevant liquid lithium–lead eutectic alloy: ab-initio molecular dynamics simulations
A1 del Rio, Beatriz G
A1 Martín Dalmas, Joël
A1 Vaquero-Sabater, Nonia
A1 González, David J
A1 González, Luis E
AB The lead-rich liquid lithium–lead eutectic alloy, Li17Pb83, is one of the candidates to be used inbreeding blanket modules of future fusion reactors where tritium breeding is essential to providethe necessary fuel for fusion. It has several properties that favour its use, such as the breeding capacityof Li, the neutron multiplication capacity of Pb, the ease of circulation for off-site tritiumrecovery, and the capability to, at least partly, refrigerate the system. It is therefore important tounderstand the properties of the tritium generated in the breeding reactions, and its effects onthe hosting liquid. The same applies to helium nuclei that are generated in a 1:1 ratio to tritiumin the breeding reactions. We have performed first principles molecular dynamics simulations tostudy the structural changes observed in liquid Li17Pb83 when tritium or helium is added. In oneset of simulations we have made calculations for several amounts of tritium, with molar concentrationsranging from 0.20 to 0.03, without any He atoms. In the other set of simulations we haveincluded helium atoms with molar concentration 0.11, and no tritium. Tritium atoms are foundto bind preferentially with Li, modifying substantially the Li–Li correlation functions. We alsoobserve the presence of long-lasting di-tritium molecules when tritium concentration is not toolow, which also tend to bind to Li atoms. The velocity autocorrelation functions of tritium, Li andPb are evaluated, and analysed in order to obtain the corresponding vibrational properties of thedifferent species. Helium atoms tend to aggregate together forming a cluster whose characteristicsare reported, together with the correlation functions of He atoms with Li and Pb. The motion ofHe atoms within this cluster is found to be sub-diffusive, while an estimate of He mobility outsidethe aggregate is also given.
PB IOP Publishing
SN 0953-8984
YR 2026
FD 2026
LK https://uvadoc.uva.es/handle/10324/83907
UL https://uvadoc.uva.es/handle/10324/83907
LA eng
NO Journal of Physics: Condensed Matter, 2026, 38, 135401
NO Producción Científica
DS UVaDOC
RD 06-abr-2026