| Issue |
EPJ Web Conf.
Volume 151, 2017
16th International Conference on Liquid and Amorphous Metals (LAM-16)
|
|
|---|---|---|
| Article Number | 03003 | |
| Number of page(s) | 8 | |
| Section | Structure and Dynamics of liquids | |
| DOI | https://doi.org/10.1051/epjconf/201715103003 | |
| Published online | 21 August 2017 | |
https://doi.org/10.1051/epjconf/201715103003
Orbital-free ab initio molecular dynamics study of the static structure and dynamic properties of the free liquid surface of Sn
Departamento de Fisica Teórica, Facultad de Ciencias, Universidad de Valladolid, Valladolid, Spain
* e-mail: beatriz@metodos.fam.cie.uva.es
Published online: 21 August 2017
We report results of an orbital-free ab initio molecular dynamics (OF-AIMD) study of the free liquid surface (FLS) of Sn at 1000 K and 600 K. A key ingredient in the OF-AIMD method is the local pseudopotential describing the ions-valence electrons interaction. We have used a force-matching method to derive a local pseudopotential suitable to account for the variation of the forces from the bulk to the FLS. We obtain very good results for structural properties, such as the reflectivity, including the characteristic shoulder it presents in x-ray experiments. Moreover we have been able to study ab initio for the first time the evolution in some dynamical properties as we move from the central region, where the system behaves like the bulk liquid, to the FLS.
© The Authors, published by EDP Sciences, 2017
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.