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Adatom-Induced Local Melting

Ngoc Linh Nguyen1*, Francesca Baletto2, Nicola Marzari1*

1 Theory and Simulations of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL) Ecole Polytechnique Federale de Lausanne, 1015 Lausanne, Switzerland

2 Department of Physics, King’s College London, London, UK

* Corresponding authors emails: linh.nguyen@epfl.ch, nicola.marzari@epfl.ch
DOI10.24435/materialscloud:2018.0002/v1 [version v1]

Publication date: Feb 11, 2018

How to cite this record

Ngoc Linh Nguyen, Francesca Baletto, Nicola Marzari, Adatom-Induced Local Melting, Materials Cloud Archive 2018.0002/v1 (2018), doi: 10.24435/materialscloud:2018.0002/v1.

Description

We introduce and discuss the phenomenon of adatom-induced surface local melting, using extensive first-principles molecular dynamics simulations of Al(100) taken as a paradigmatic case of a non-premelting surface that nevertheless displays facile adatom diffusion with single and multiple exchange pathways. Here, a single adatom deposited on the surface is sufficient to nucleate a localized and diffusing liquid-like region that remains confined to the surface layer, but with an area that increases with temperature; in the absence of the adatom, the surface instead remains crystalline until reaching the bulk melting temperature.

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Files

File name Size Description
trajectory_xyz_format.zip
MD5md5:b9da2caaf4a362ea825b647efc98570a
157.6 MiB The computed molecular dynamics trajectories of Al(100) surface at different temperatures
videos.zip
MD5md5:fead691f9bffd46af9019f486df2fb67
273.6 MiB The molecular dynamics movies of the top and second layers of Al(100) surface at different temperatures

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

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Keywords

First-principles molecular dynamics Aluminum Surface melting Defects MARVEL

Version history:

2018.0002/v1 (version v1) [This version] Feb 11, 2018 DOI10.24435/materialscloud:2018.0002/v1