RT info:eu-repo/semantics/article
T1 Static, dynamic and electronic properties of some trivalent liquid rare earth metals near melting: ab initio and neural network simulations
A1 González Del Rio, Beatriz
A1 González Tesedo, Luis Enrique
AB We report a study on several static and dynamic properties of the early trivalent liquid rare-earth metalsat thermodynamic conditions near their respective melting points. It has been performed by resorting tomachine learning (ML) techniques, in which the associated neural network-based interatomic potentialswere derived from ab initio molecular dynamics simulations within Hubbard-corrected density functionaltheory. We report the results obtained for the static structural properties, including an analysis of thelocal short-range order. Single-particle and collective dynamic properties have also been obtained, fromwhich transport coefficients and wavevector-dependent dispersion relations are evaluated. The resultsshow a quite homogeneous behavior of the structural, dynamic, and transport properties throughout theseries. The electronic properties have been obtained from the ab initio simulations, and show importantdiscrepancies with respect to the low temperature solids, portraying a more band-like picture of the 4fstates in the liquid.
PB Royal Society of Chemistry
SN 1463-9076
YR 2025
FD 2025
LK https://uvadoc.uva.es/handle/10324/75831
UL https://uvadoc.uva.es/handle/10324/75831
LA eng
NO Physical Chemistry Chemical Physics, 2025, 27, 11289
DS UVaDOC
RD 01-jun-2025