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. Lubricants2023, 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.
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. Lubricants2023, 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.
Chemistry and Materials Science, Surfaces, Coatings and Films
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