2026-04-22T22:13:30Zhttps://uvadoc.uva.es/oai/request

oai:uvadoc.uva.es:10324/772922025-08-29T19:01:30Zcom_10324_1159com_10324_931com_10324_894col_10324_1310

González Del Rio, Beatriz González Tesedo, Luis Enrique 2025-08-29T09:01:38Z 2025-08-29T09:01:38Z 2025 Physical Chemistry Chemical Physics, 2025, vol. 27, n. 21, p. 11289-99 1463-9076 https://uvadoc.uva.es/handle/10324/77292 10.1039/D5CP00765H 11289 21 11299 Physical Chemistry Chemical Physics 27 1463-9084 We report a study on several static and dynamic properties of the early trivalent liquid rare-earth metals at thermodynamic conditions near their respective melting points. It has been performed by resorting to machine learning (ML) techniques, in which the associated neural network-based interatomic potentials were derived from ab initio molecular dynamics simulations within Hubbard-corrected density functional theory. We report the results obtained for the static structural properties, including an analysis of the local short-range order. Single-particle and collective dynamic properties have also been obtained, from which transport coefficients and wavevector-dependent dispersion relations are evaluated. The results show a quite homogeneous behavior of the structural, dynamic, and transport properties throughout the series. The electronic properties have been obtained from the ab initio simulations, and show important discrepancies with respect to the low temperature solids, portraying a more band-like picture of the 4f states in the liquid. eng info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by-nc/3.0/ Attribution-NonCommercial 3.0 Internacional Static, dynamic and electronic properties of some trivalent liquid rare earth metals near melting: ab initio and neural network simulations info:eu-repo/semantics/article