Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Effect of Graphene on Nickel Surface Relaxation: Molecular Dynamics Simulation

Sergiy Konorev
* ORCID logo ,
Vitalii Yanchuk
,
Ivan Kruhlov
ORCID logo ,
Andrii Orlov
,
Sergii Sidorenko
,
Igor Vladymyrskyi
,
Sergey Prikhodko
,
Svitlana Voloshko
Version 1 : Received: 22 August 2023 / Approved: 23 August 2023 / Online: 23 August 2023 (04:40:21 CEST)

A peer-reviewed article of this Preprint also exists.

Konorev, S.; Yanchuk, V.; Kruhlov, I.; Orlov, A.; Sidorenko, S.; Vladymyrskyi, I.; Prikhodko, S.; Voloshko, S. Effect of Graphene on Nickel Surface Relaxation: Molecular Dynamics Simulation. Lubricants 2023, 11, 405. Konorev, S.; Yanchuk, V.; Kruhlov, I.; Orlov, A.; Sidorenko, S.; Vladymyrskyi, I.; Prikhodko, S.; Voloshko, S. Effect of Graphene on Nickel Surface Relaxation: Molecular Dynamics Simulation. Lubricants 2023, 11, 405.

Abstract

The effect of graphene (GR) on Ni surface relaxation and reconstruction in three different substrate orientations: {111}, {001}, {011}, at two different temperatures: 300K and 400K was studied using Molecular Dynamics simulation. The change of the interplanar distances of the substrate and redistribution of Ni and C atoms in direction perpendicular to the surface were compared with the equilibrium state of GR and bulk Ni, in the absence of the counterpart. The surface reconstruction for GR/Ni system was analyzed base on the calculated radial pair distribution function of Ni and C atoms. The surface roughness was visualized using 2D atomic distribution maps. For the studied substrate orientations and temperatures, it was found that the most densely packed orientation of the Ni base {111} provides minimal changes of the structural parameters of both counterparts at 400 K.

Keywords

molecular dynamic simulation; interplane distance; graphene; surface relaxation; surface reconstruction; packing density

Subject

Chemistry and Materials Science, Surfaces, Coatings and Films

Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Download PDF

Comments (0)

We encourage comments and feedback from a broad range of readers. See criteria for comments and our Diversity statement.

Leave a public comment
Send a private comment to the author(s)
* All users must log in before leaving a comment
Views 0
Downloads 0
Comments 0
Metrics 0
Get PDF Cite Share 0
Bookmark BibSonomy Mendeley Reddit Delicious
×
Alerts
Notify me about updates to this article or when a peer-reviewed version is published.
We use cookies on our website to ensure you get the best experience.
Read more about our cookies here.