Issues »  Volume 42, Issue 5

Structure Transformation of the Fe Sub-Surface Layers Induced by the Presence of Graphene

S. I. Konorev$^{1}$, S. I. Sydorenko$^{1}$, S. M. Voloshko$^{1}$, W. Gong$^{2}$

$^{1}$National Technical University of Ukraine ‘Igor Sikorsky Kyiv Polytechnic Institute’, 37 Peremohy Ave., UA-03056 Kyiv, Ukraine
$^{2}$Huizhou University, Laboratory of Electronic Functional Materials, 46 Yanda Road, 516007 Huizhou, Guangdong, P.R. China

Received: 20.10.2019; final version - 24.04.2020. Download: PDF

Relaxation and reconstruction processes of Fe (001), (011), (111) surface layers before and after graphene layer introduction are investigated by molecular dynamics simulation using LAMMPS software for two temperatures of 300 and 400 K. Orientation angle between graphene and Fe crystal lattices is also varied. The 12 model systems are investigated providing calculation of the next characteristics: total, kinetic and potential energies; modification of interplanar spacing in normal direction to the surface (relaxation) in relevance to the surface of undisturbed state (bulk); distributions of Fe and C atoms along the surface normal; layered radial distribution functions of Fe and C atoms. Positions of Fe and C atoms as well as character of formed surface relief of different Fe/graphene systems are visualized using 2$D$-map atoms distribution.

Key words: molecular dynamics, graphene on Fe surface, structural relaxation, structural reconstruction, free surface.

URL: http://mfint.imp.kiev.ua/en/abstract/v42/i05/0669.html

DOI: https://doi.org/10.15407/mfint.42.05.0669

PACS: 02.70.Ns, 61.43.Bn, 61.46.-w, 61.48.Gh, 68.35.B-, 68.65.Pq

Citation: S. I. Konorev, S. I. Sydorenko, S. M. Voloshko, and W. Gong, Structure Transformation of the Fe Sub-Surface Layers Induced by the Presence of Graphene, Metallofiz. Noveishie Tekhnol., 42, No. 5: 669—694 (2020) (in Ukrainian)

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