2026-04-22T21:37:46Zhttps://uvadoc.uva.es/oai/request

oai:uvadoc.uva.es:10324/426192021-06-24T07:32:36Zcom_10324_36327com_10324_954com_10324_894com_10324_1159com_10324_931col_10324_36329col_10324_1310

First principles determination of some static and dynamic properties of the liquid 3d transition metals near melting G. del Río, Beatriz Pascual, Carlos Rodríguez, O. González Tesedo, Luis Enrique González Fernández, David José Producción Científica We report an ab initio molecular dynamics simulation study of several static and dynamic properties of the liquid 3d transition metals. The calculated static structure factors show qualitative agreement with the available experimental data, and its second peak displays an asymmetric shape which suggests a signi1cant local icosahedral short-range order. The dynamical structure reveals propagating density 2uctuations whose dispersión relation has been evaluated; moreover, its long wavelength limit is compatible with their respective experimental sound velocity. Results are reported for the longitudinal and transverse current spectral functions as well as for the respective dispersion relations. We also analyze the possible appearance of transverse-like low-energy excitations in the calculated dynamic structure factors. Several transport coeWcients have been evaluated and compared with the available experimental data. 2020-09-28T12:28:18Z 2020-09-28T12:28:18Z 2020 info:eu-repo/semantics/article Condensed Matter Physics, 2020, Vol. 23, No 2, 23606: 1–12 1607-324X http://uvadoc.uva.es/handle/10324/42619 10.5488/CMP.23.23606 23606 2 Condensed Matter Physics 23 2224-9079 eng http://www.icmp.lviv.ua/journal/ info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by-nc-nd/4.0/ © 2020 Institute for Condensed Matter Physics Attribution-NonCommercial-NoDerivatives 4.0 Internacional Institute for Condensed Matter Physics SI