2026-05-05T21:55:47Zhttps://uvadoc.uva.es/oai/request

oai:uvadoc.uva.es:10324/426092025-01-31T10:25:55Zcom_10324_36327com_10324_954com_10324_894com_10324_1159com_10324_931col_10324_36329col_10324_1310

2020-09-28T11:53:18Z urn:hdl:10324/42609 Properties of bulk liquid Pd and Pt and their free liquid surface studied with first principles techniques González Del Rio, Beatriz González Tesedo, Luis Enrique González Fernández, David José Producción Científica We have performed first principles computer simulations in order to study the structural and dynamic properties of bulk liquid Pd and Pt near their melting points. We find good agreement with the available experimental static structure and transport properties, and furthermore we provide more detailed information that is not available from experiments. Additional simulations have also been undertaken so as to study the free liquid surface of both liquid metals. The calculated longitudinal ionic density profile exhibits an oscillatory behavior whose properties have been analyzed. For both metals, the associated intrinsic surface structure factor presents a marked maximum related to surface layering 2020-09-28T11:53:18Z 2020-09-28T11:53:18Z 2020 info:eu-repo/semantics/article Modelling and Simulation in Materials Science and Engineering, 2020,Volume 28, Number 4 0965-0393 http://uvadoc.uva.es/handle/10324/42609 10.1088/1361-651X/ab7e38 045002 4 Modelling and Simulation in Materials Science and Engineering, 2020, Volume 28, Number 4 28 1361-651X spa https://iopscience.iop.org/article/10.1088/1361-651X/ab7e38 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