2024-03-28T19:41:24Zhttps://uvadoc.uva.es/oai/requestoai:uvadoc.uva.es:10324/426092021-06-24T07:32:33Zcom_10324_36327com_10324_954com_10324_894com_10324_1159com_10324_931col_10324_36329col_10324_1310
Properties of bulk liquid Pd and Pt and their free liquid surface studied with first principles techniques
González del Río, Beatriz
González Tesedo, Luis Enrique
González Fernández, David José
Liquid Pd
22 Física
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
Junta de Castilla y León (Ref. project VA124G18)
Ministerio de Economía, Industria y Competitividad (Project PGC2018–093745-B-I00) and FEDER
2020-09-28T11:53:18Z
2020-09-28T11:53:18Z
2020
info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
https://doi.org/10.1088/1361-651X/ab7e38
Modelling and Simulation in Materials Science and Engineering, 2020,Volume 28, Number 4
0965-0393
http://uvadoc.uva.es/handle/10324/42609
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
Attribution-NonCommercial-NoDerivatives 4.0 Internacional
info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-nd/4.0/
© 2020 IOP Publishing
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IOP Publishing