Nickel Graphene Nanocomposite Research Articles

Machine Learning-Based Prediction of Mechanical Properties and Performance of Nickel–Graphene Nanocomposites Using Molecular Dynamics Simulation Data

Machine Learning-Based Prediction of Mechanical Properties and Performance of Nickel–Graphene Nanocomposites Using Molecular Dynamics Simulation Data

Surface fluorinated nickel-graphene nanocomposites for high-efficiency methanol electrooxidation

Transition metal electrocatalysts with high activity and long durability are desired for methanol oxidation reaction (MOR). Here, the surface fluorinated nickel-graphene nanocomposites (F–Ni–G) are synthesized via the reduction of Si–H bonds produced by silicon and ammonium fluoride in hydrothermal condition. During this process, ionic nickel-F bonds and semi-ionic C–F bonds are introduced to the catalysts as confirmed by X-ray photoelectron spectroscopy. When F–Ni–G nanocomposites are employed as MOR catalysts, the surface fluorination is contributed to the formation of nickelic, which can increase the activity and kinetics for MOR. The onset oxidation potential of F–Ni–G-2 for methanol oxidation is 53 mV lower than that of the Ni/G catalyst without fluorine. The mass activity of F–Ni–G-2 (2493.3 A g−1) is 3.90 folds than that of Ni/G (638.5 A g−1). In addition, the density functional theory calculation indicates that the modified fluorine in graphene results in the decreased reaction energy barrier from ∗CO to ∗COOH step in MOR. The strong electronegativity of F atom makes intermediates easier to attract OH− groups and repel protons, which is conductive to decrease the reaction energy barrier for MOR. Such a facile method for the fabrication of the surface fluorinated catalytic system may be extended to the preparation of other transition metal electrocatalysts.

Electrodeposited nickel-graphene nanocomposite coating: effect of graphene nanoplatelet size on its microstructure and hardness.

In this study, the effect of graphene nanoplatelet (GNP) size on the microstructure and hardness of the electrodeposited nickel–graphene nanocomposite coatings were investigated. GNPs with different sizes were prepared by using a high energy ball milling technique. The experimental result revealed the high energy ball milling technique could reduce the size, increase the surface area, and improve the dispersion ability of GNPs. The microstructure, hardness, and components of the nanocomposite coatings were greatly affected by GNP sizes. The highest microhardness was measured to be 273 HV for the nanocomposite coatings containing 5 h-milled GNPs, which is increased up to ∼47% compared to pristine Ni coating. The enhancement in the hardness is attributed to the uniform dispersion of the small GNP sizes inside the Ni matrix and the Ni grain size reduction when using milled GNPs.

Dislocation interactions during nanoindentation of nickel-graphene nanocomposites

The processes occurring during nanoindentation of graphene-reinforced Ni substrates are studied using molecular dynamics simulation. A systematic study is presented by positioning the graphene flake at various depths below the Ni surface and also terminating it at various lateral distances from the indent point. We find that the dislocations generated by the indentation in the vicinity of the indenter never penetrate the graphene flake. However, they can bend around the flake and thus reach positions below it. If the indenter touches the flake, dislocations are nucleated in the Ni layer beyond the flake. In this case, interface cracks between Ni and graphene are created. The composite material has a smaller hardness than pure Ni. This is caused by an attractive interaction of the graphene flake with the Ni dislocations; when the dislocations arrive at the Ni-graphene interface they induce height depressions of the flake that alleviate the pressure in the top Ni layer and weaken the force on the indenter.

Phase-field modeling of helium bubble evolution in nickel-graphene nanocomposite

Metal–graphene (Gr) nanocomposites are regarded as potential anti-irradiation advanced materials for Gen-IV nuclear reactors. In this work, a phase-field model was proposed to simulate helium (He) bubble evolution of nickel–Gr (Ni/Gr) nanocomposite during constant irradiation at 800 K. Ni/Gr nanocomposite presented an earlier onset time of He bubble nucleation but eventually formed bubbles with smaller size and lower density than those of pure Ni. The early He bubbles nucleated along Ni/Gr interfaces, while a He depletion zone formed nearby consequently, which confirmed that Ni/Gr interfaces inhibit He bubble growth. The effects of vacancies and He atoms on the He bubble growth rate were also quantitatively analyzed. The amount of irradiation-induced vacancies acted as an effective rate-controlling factor that determined the bubble growth rate with respect to the He atoms.

Hydrogen storage behavior of magnesium catalyzed by nickel-graphene nanocomposites

In present study nanocomposites of Graphene Like Material (GLM) and nickel containing 5–60 wt % Ni were prepared by a co-reduction of graphite oxide and Ni2+ ions. These nanocomposites served as effective catalysts of hydrogenation-dehydrogenation of magnesium based materials and showed a high stability on cycling. Composites of magnesium hydride with Ni/GLM were prepared by high-energy ball milling in hydrogen. The microstructures and phase compositions of the studied materials were characterized by XRD, SEM and TEM showing that Ni nanoparticles have size of 2–5 nm and are uniformly distributed in the composites. The kinetic curves of hydrogen absorption and desorption by the composites were measured using a Sievert's type laboratory setup and were analyzed using the Avraami – Erofeev approach. The re-hydrogenation rate constants and the Avraami exponents fitting the kinetic equations for the Mg/MgH2+Ni/GLM composites show significant changes as compared to the Mg/MgH2 prepared at the same conditions and this difference has been assigned to the changes in the mechanism of nucleation and growth and alteration of the rate-limiting steps of the hydrogenation reaction. The composites of Mg with Ni/GLM have a high reversible hydrogen capacity exceeding 6.5 wt % H and also show high rates of hydrogen absorption and desorption and thus belong to the promising hydrogen storage materials.

Radiation tolerance of nickel–graphene nanocomposite with disordered graphene

Metal–graphene nanocomposites are expected to have excellent radiation tolerance, and may become a candidate structural material for advanced fission reactors. Nevertheless, whether the structural disorder of graphene introduced by preparation or irradiation can strongly affect the radiation tolerance of the composites is still unclear. Here we investigate the radiation tolerance of nickel–graphene nanocomposite by using 300 keV helium-ion irradiation at 823 K. Results showed that the intrinsic crystalline structure of graphene would be continuously disrupted by the elevated temperature and irradiation. However, lesser crystal defects, such as lattice swelling and stacking faults, and smaller helium bubbles are observed in the composite than those in its pure counterpart. The reason may be attributed to graphene's own capability in maintaining two-dimensional structure and inhibiting the formation of large-size defects. Thus, nickel–graphene interfaces can be maintained and their role in healing radiation-induced defects is still able to play. Results of the study highlight the potential of metal–graphene nanocomposites for use as radiation tolerance materials.

Self-healing mechanism of irradiation defects in nickel–graphene nanocomposite: An energetic and kinetic perspective

The self-healing mechanism of radiation-induced defects in nickel–graphene nanocomposite is investigated by atomistic simulations. Compared with pure nickel, nickel–graphene nanocomposite has less defects remained in the bulk region after collision cascades, illustrating self-healing performance. Nickel–graphene interfaces (NGIs) serve as sinks for radiation-induced defects and preferentially trap interstitials over vacancies. Energetic and kinetic calculations reveal that the defect formation energy and diffusion barrier are reduced in the vicinity of NGIs, and the reduction are pronounced for interstitials. When NGIs are loaded with interstitials, their segregation ability on radiation-induced defects improves significantly, and the radiation-induced defects near the NGIs diffuse more easily. Especially, the vacancies (or interstitials) near the NGIs tend to annihilate (or aggregate) with the interstitials trapped at the NGIs, which only happens at the interstitial-loaded side of NGIs. Therefore, nickel–graphene nanocomposite exhibits excellent radiation tolerance and shows promise as a structural material for advanced nuclear reactors due to its NGIs with the energetic and kinetic driving forces acting on radiation-induced defects.

Exploring the Nickel–Graphene Nanocomposite Coatings for Superior Corrosion Resistance: Manipulating the Effect of Deposition Current Density on its Morphology, Mechanical Properties, and Erosion‐Corrosion Performance

The use of graphene‐based composite as anti‐corrosion and protective coatings for metallic materials is still a provocative topic worthy of debate. Nickel–graphene nanocomposite coatings have been successfully fabricated onto the mild steel by electrochemical co‐deposition technique. This research demonstrates the properties of nickel–graphene composite coatings influenced by different electrodeposition current densities. The effect of deposition current density on the; surface morphologies, composition, microstructures, grain sizes, mechanical, and electrochemical properties of the composite coatings are executed. The coarseness of deposited coatings increases with the increasing of deposition current density. The carbon content in the composite coatings increases first and then decreases by further increasing of current density. The improved mechanical properties and superior anti‐corrosion performance of composite coatings are obtained at the peak value of current density of 9 A dm−2. The incorporation of graphene sheets into nickel metal matrix lead to enhance the micro hardness, surface roughness, and adhesion strength of produced composite coatings. Furthermore, the presence of graphene in composite coating exhibits the reduced grain sizes and the enhanced erosion–corrosion resistance properties.

Dislocation Nucleation in Nickel-Graphene Nanocomposites Under Mode I Loading

Graphene has superior mechanical properties, and previous studies have shown that it can be used as a fiber laminate in metal-graphene nanocomposites. Our research outlines the advantages and disadvantages of different Ni-graphene nanocomposite laminates. Using molecular dynamics, Ni-graphene nanocomposites are studied under mode I loading normal to the graphene laminate plane. The stress intensity factor (\(K_{\text{I}}\)) is predicted for the nanocomposite at varying distances between a simulated crack and the graphene sheet(s) in the Ni-matrix. We find that \(K_{\text{I}}\) of the Ni-matrix is reduced with the addition of graphene sheet. However, for a single graphene sheet in the Ni-matrix, \(K_{\text{I}}\) increases with increased spacing between the crack and the graphene sheet. This is due to the change in the crack-generated stress field in the region between the Ni-matrix containing the crack and the graphene sheet, which leads to the lower stress values at which dislocation nucleation occurs compared to single-crystal Ni. For multiple layers of graphene sheets in the Ni-matrix, we find that failure occurs exclusively by delamination at a lower stress than the one-layer case. This research concludes that fabricated Ni-graphene nanocomposites can be tuned for optimal fracture strength by the structural arrangement of graphene sheets within the Ni-matrix.

The effect of graphene content and sliding speed on the wear mechanism of nickel–graphene nanocomposites

Nickel–graphene metal matrix composite coatings were fabricated by pulse electrodeposition technique from a Watt's type electrolyte. Effect of the graphene concentration in the electrolyte on the microstructure, microhardness, tribological features of nanocomposite coatings were evaluated in details. Microhardness of the composite coating was measured using a Vicker's microhardness indenter. The surfaces of the samples were characterized by scanning electron microscopy (SEM). Raman spectroscopy, EDS and XRD analysis were used to determine chemical composition and structure of composite coatings. The tribological behavior of the resultant composite coating was tested by a reciprocating ball-on disk method at constant load but varying sliding speeds for determination the wear loss and friction coefficient features against a counterface. The wear and friction variations of the electrodeposited nickel graphene nanocomposite coatings sliding against an M50 steel balls were carried out on a CSM Instrument. The friction and wear properties of the coatings were examined without any lubrication at room temperature in the ambient air. The change in wear mechanisms by changing graphene nanosheets content was also comprehensively studied.

Controlled direction of electrical and mechanical properties in nickel tethered graphene polyimide nanocomposites using magnetic field

Oriented hybrid nickel tethered graphene polyimide resin nanocomposites with different degrees of orientation were prepared by in-situ magnetic field solvent casting method. Magnetization of the hybrid Ni-graphene polyimide nanocomposites exhibited a maximum in the magnetic field direction and a minimum perpendicular to the magnetic field direction indicating the orientation of the superparamagnetic nickel nanoparticles. In-plane dc electrical conductivity of the 1.3vol.% Ni-graphene was 2.5 times higher when cast in a high magnetic field compared to films cast without an applied magnetic field. The through-plane dc conductivity of the 1.3vol.% oriented Ni-graphene polyimide nanocomposites decreased with increasing magnetic field strength and reached insulation (10−12S/cm) for the films cast in high magnetic field. The in-plane tensile modulus of the polyimide exhibited a 35% increase when 0.16vol.% Ni-graphene was added to the polyimide and cast in a low-strength magnetic field. Further addition of Ni-graphene, up to 1.3vol.%, to the polyimide resulted in nearly constant tensile moduli. Tensile strength of nickel graphene nanocomposites showed up to 2-fold increase compared to the neat polyimide. Scanning electron microscopy (SEM) revealed that the Ni-graphene nanosheets were oriented in the magnetic field direction.

Nanoindentation study of size effects in nickel–graphene nanocomposites

Metal–graphene nanocomposites find applications in nanoscale devices, as functional materials and can serve as a test bed to gain insight into fundamental deformation mechanisms of metals under geometric confinement. Here, we report full atomistic nanoindentation simulations for nickel–graphene nanocomposites with varied numbers of layers of graphene sheets to investigate the size effects on the hardness, and to understand how emerging dislocation loops interact with the nickel–graphene interface under varied geometric confinements. A detailed analysis of the plastic deformation mechanism shows that as dislocation loops reach the nickel–graphene interface, the local bending of the graphene sheet is altered and further dislocation propagation is blocked. An increase in the number of graphene layers decreases the hardness, but increases the maximum elastic deformation of the nickel–graphene nanocomposites. These findings indicate that the mechanical properties of nickel–graphene nanocomposites can be engineered by controlling the thickness of nickel and graphene layers, respectively.

Geometry and temperature effects of the interfacial thermal conductance in copper– and nickel–graphene nanocomposites

Graphene has excellent mechanical, electrical and thermal properties. Recently, graphene–metal composites have been proposed as a means to combine the properties of metals with those of graphene, leading to mechanically, electrically and thermally functional materials. The understanding of metal–graphene nanocomposites is of critical importance in developing next-generation electrical, thermal and energy devices, but we currently lack a fundamental understanding of how their geometry and composition control their thermal properties. Here we report a series of atomistic simulations, aimed at assessing the geometry and temperature effects of the thermal interface conductance for copper– and nickel–graphene nanocomposites. We find that copper–graphene and nickel–graphene nanocomposites have similar thermal interface conductances, but that both cases show a strong performance dependence on the number of graphene layers between metal phases. Single-graphene-layer nanocomposites have the highest thermal interface conductance, approaching ∼500 MW m−2 K−1. The thermal interface conductance reduces to half this value in metal–bilayer graphene nanocomposites, and for more than three layers of graphene the thermal interface conductances further reduces to ∼100 MW m−2 K−1 and becomes independent with respect to the number of layers of graphene. This dependence is attributed to the relatively stronger bonding between the metal and graphene layer, and relatively weaker bonding between graphene layers. Our results suggest that designs combining metal with single graphene layers provide the best thermal properties.