RT info:eu-repo/semantics/article
T1 Properties of bulk liquid Pd and Pt and their free liquid surface studied with first principles techniques
A1 González del Río, Beatriz
A1 González Tesedo, Luis Enrique
A1 González Fernández, David José
K1 Liquid Pd
K1 22 Física
AB 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
PB IOP Publishing
SN 0965-0393
YR 2020
FD 2020
LK http://uvadoc.uva.es/handle/10324/42609
UL http://uvadoc.uva.es/handle/10324/42609
LA spa
NO Modelling and Simulation in Materials Science and Engineering, 2020,Volume 28, Number 4
NO Producción Científica
DS UVaDOC
RD 22-nov-2024