2026-04-28T21:12:35Zhttps://uvadoc.uva.es/oai/request

oai:uvadoc.uva.es:10324/535992022-05-31T20:48:26Zcom_10324_36327com_10324_954com_10324_894com_10324_1159com_10324_931col_10324_36329col_10324_1310

González Tesedo, Luis Enrique González Fernández, David José 2022-05-31T07:13:44Z 2022-05-31T07:13:44Z 2022 International Journal of Refractory Metals and Hard Materials, 2022, vol. 107, 105898 0263-4368 https://uvadoc.uva.es/handle/10324/53599 10.1016/j.ijrmhm.2022.105898 The static and dynamic properties of several bulk liquid 4d 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 obtained 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. eng info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by-nc-nd/4.0/ © 2022 The Authors Attribution-NonCommercial-NoDerivatives 4.0 Internacional First principles determination of static, dynamic and electronic properties of some liquid 4d transition metals near melting info:eu-repo/semantics/article