2026-05-05T22:02:02Zhttps://uvadoc.uva.es/oai/request

oai:uvadoc.uva.es:10324/426062025-01-31T10:26:32Zcom_10324_36327com_10324_954com_10324_894com_10324_1159com_10324_931col_10324_36329col_10324_1310

Structure and dynamics of the liquid 3d transition metals near melting. An ab initio study González Del Rio, Beatriz Pascual, Carlos González Tesedo, Luis Enrique González Fernández, David José The static and dynamic properties of several bulk liquid 3d transition metals at thermodynamic conditions near their respective melting points have been evaluated by using ab initio molecular dynamics simulations. The calculated static structure factors show an asymmetric second peak followed by a more or less marked shoulder which points to a sizeable amount of icosahedral local order. Special attention is devoted to the analysis of the longitudinal and transverse current spectral functions and the corresponding dispersion of collective excitations. For some metals, we have found the existence of two branches of transverse collective excitations in the second pseudo-Brillouin zone. Finally, results are also reported for several transport coefficients. 2020-09-28T11:34:22Z 2020-09-28T11:34:22Z 2020-09-28T11:34:22Z 2020 info:eu-repo/semantics/article Journal of Physics: Condensed Matter, 2020, Volume 32, Number 21 0953-8984 http://uvadoc.uva.es/handle/10324/42606 10.1088/1361-648x/ab6f16 214005 21 Journal of Physics: Condensed Matter 32 1361-648X eng https://iopscience.iop.org/article/10.1088/1361-648X/ab6f16 info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by-nc-nd/4.0/ © 2020 IOP Publishing Attribution-NonCommercial-NoDerivatives 4.0 Internacional IOP Publishing