RT info:eu-repo/semantics/article
T1 Ab initio study of longitudinal and transverse dynamics, including fast sound, in molten UO2 and liquid Li–Pb alloys
A1 González del Río, Beatriz
A1 González Tesedo, Luis Enrique
K1 binary liquid mixtures
K1 fast sound
K1 longitudinal and transverse dynamics
K1 first principles calculations
AB The disparity between the masses of the two components in a binary liquid system can lead to the appearance of a peculiar phenomenonnamed “fast sound,” which was identified for the first time in Li4Pb several decades ago and later observed in other Li based alloys. However,the exact characteristics and nature of this phenomenon and the reasons behind its appearance have not totally been identified yet. In thiswork, we analyze the longitudinal and transverse current correlation functions of UO2 , Li4Pb, and Li0.17Pb0.83 , as obtained from ab initiomolecular dynamics simulations. We find that fast sound appears to occur in the two former systems but not in the latter. Additionally, wediscuss some of the properties of the liquid mixtures that may be related to the appearance (or absence) of the phenomenon, such as thecomposition, the polyhedral structure of the melt, and the type of bonding in the system.
PB AIP Publishing
SN 0021-9606
YR 2023
FD 2023
LK https://uvadoc.uva.es/handle/10324/63842
UL https://uvadoc.uva.es/handle/10324/63842
LA eng
NO The Journal of Chemical Physics, 2023, Vol. 159, p. 234502:1-12
NO Producción Científica
DS UVaDOC
RD 21-may-2024