RT info:eu-repo/semantics/article
T1 Depth-dependent dynamics of liquid metal surfaces with first principles simulations
A1 G. del Río, Beatriz
A1 González Tesedo, Luis Enrique
K1 22 Física
AB Liquid metal surfaces have gained increased interest over the last decade due to new applications in synthesis of 2D materials, catalysis, or fusion reactors. Static properties such as the reflectivity and density profile have been determined, both experimentally and computationally, for numerous liquid metals and alloys. However, the characterization of the dynamic properties has remained a challenging task and only one experimental study by Reichert et al. has evaluated the depth-dependence of different dynamic properties in the liquid indium (l-In) surface. In this paper, we present an ab inito molecular dynamics study of the collective dynamic properties of this same system at different depths, obtaining very good agreement with the experimental data. In addition, we are able to compute the properties much closer to the surface than experimentally attainable, and have discovered that at these shallower depths, the properties drastically differ from those deeper in the slab. Therefore, this study sheds light into the behavior of dynamic properties at the atomic interface and highlights the ability of ab initio molecular dynamics to study such unknown dynamic behavior of liquid metals surfaces at depths not yet attainable experimentally but of crucial importance for liquid surface physics.
PB Elsevier
SN 1359-6454
YR 2020
FD 2020
LK http://uvadoc.uva.es/handle/10324/42628
UL http://uvadoc.uva.es/handle/10324/42628
LA eng
NO Acta Materialia Volume 198, 1 October 2020, Pages 281-289
NO Producción Científica
DS UVaDOC
RD 25-abr-2024