Computer simulation of thin nickel films on single-layer graphene

Abstract

Abstract-The energy, mechanical, and transport properties of nickel films on a single layer graphene sheet in the temperature range 300 K ≤ T ≤ 3300 K have been investigated using the molecular dynamics method. The stresses generated in the plane of the metallic film are significantly enhanced upon deposition of another nickel film on the reverse side of the graphene sheet. In this case, the self diffusion coefficient in the film plane above 1800 K, in contrast, decreases. An appreciable temperature elongation per unit length of the film also occurs above 1800 K and dominates in the "zigzag" direction of the graphene sheet. The vibrational spec tra of the nickel films on single layer graphene for horizontal and vertical displacements of the Ni atoms have very different shapes.

Compaction of a copper film on graphene by argon-beam bombardment: Computer experiment

“…The interaction between the Cu atoms was described by the multiparticle SuttonChen potential whose analytical form and parameters were given in [7]. The details of the application of mul tiparticle potentials for the simulation of C-C and Cu-Cu interactions and the method for calculating stresses in the metal film were given in [8]. The inter action between C and Cu atoms was represented in the form of the Morse potential with the parameters deter mined in [9].…”

The comparative analysis of dependence on temperature of diffusion and strength characteristics of graphene reinforced Al, Ni and Ti films

“…2, линия 1) объясняются релаксацией, возникших в ней из-за кристаллографических несоразмерностей началь-ного наложения с решеткой графена деформационных напряжений, приведших к увеличению межатомных расстояний и ослаблению связей. В отличие от Cu / G [4,5,10], где начальный нагрев вызвал появление локаль-ной кластеризации структуры пленки.…”

“…Для размещенных на двухслойном графене пленок Al (как и у Ni [4]) на-блюдается также более четкое разрешение чем на од-нослойном двух первоначальных пиков парной кор-реляционной функции межатомных расстояний [8] с характерным «плечом» на втором пике без расщепле-ния на два пика. Однако более впечатляющий эффект имел место при двухстороннем покрытии пленками металлов монолиста графена -для всех моделируемых систем наблюдалось почти 40 % потеря термостабиль-ности со снижением температур плавления и кипения.…”

Stability and thermal evolution of transition metal and silicon clusters

“…The MD simulation of the Ni/G, 164 Pd/G 67, 74 and Cu/G 74, 119 interfaces (listed in the order of decreasing strength) with interaction potentials estimated by the density functional theory method 10, 159 involved comparative analysis of the effect of metal subsystems on the thermal evolution of M/G systems depending on the strength of binding of the contacting metals and graphene. Analysis was performed of the influence of heating on the triggering of disordering and melting processes and accompanying structure changes Ð thermally activated ordering of ring cluster configurations, destruction of the regular structure of the system, quasi-melting and order to disorder transition, the analogue of melting of two-dimensional systems.…”

“…74,119,164 Since the placement of metal clusters on a graphene sheet implies, from the geometrical standpoint, transition from a twodimensional to a three-dimensional system, it was expedient to consider separately the atom mobility within the xy plane (D xy component) and along the z direction perpendicular to this plane (D z component). The orders of magnitude of these values are often estimated using the expressions…”