The effect of graphene flakes on the strength of Ni-graphene composites is investigated using molecular dynamics simulation. Rather than introducing flakes as flat structures into the Ni matrix, as it is common in available studies, we introduce them into the heated liquid Ni and let the structures equilibrate in a 14-ns molecular-dynamics run; these structures are then quenched to obtain the composites. By varying the interaction of flake edge atoms with the Ni matrix, two different flake morphologies -- wrinkled vs flat -- are obtained. The mechanical properties, and in particular the composite hardness, are investigated by a simulated nanoindentation test. The flake morphology affects the plastic activity and the hardness of the composites. Wrinkled flakes show a higher potential in absorbing dislocations than flat flakes, resulting in a considerably reduced hardness of the composite. No effect of the changed interaction between graphene edge atoms and the Ni matrix on the dislocation activity and hardness could be observed. Furthermore, we demonstrate that a high graphene content in the plastic zone leads to an increased dislocation absorption and weakens the composite.
There has been a massive growth in the study of transition metal dichalcogenides (TMDs) over the past decade, based upon their interesting and unusual electronic, optical and mechanical properties, such as tuneable and strain-dependent bandgaps. Tungsten disulfide (WS2), as a typical example of TMDs, has considerable potential in applications such as strain engineered devices and the next generation multifunctional polymer nanocomposites. However, controlling the strain, or more practically, monitoring the strain in WS2 and the associated micromechanics have not been so well studied. Both phot…
Micromechanical modeling and mechanical properties of polyurethane (PU) hybrid nanocomposite foams with multi-walled carbon nanotubes (MWCNTs) and graphene nanoplatelets (GNPs) were investigated by mean of tensile strength, hardness, impact strength and modified Halpin-Tsai equation. Three types of graphene, with varied flake sizes and specific surface areas (SSA), were utilized to study the effect of graphene types on the synergistic effect of MWCNT/GNP hybrid nanofillers. The results indicate a remarkable synergetic effect between MWCNTs and GNP-1.5 (1:1) with a flake size of 1.5 μm and a hi…
Graphene is considered an ideal filler for the production of multifunctional nanocomposites; as a result, considerable efforts have been focused on the evaluation and modeling of its reinforcement characteristics. In this work, we modelled successfully the mechanical percolation phenomenon, observed on a thermoplastic elastomer (TPE) reinforced by graphene nanoplatelets (GNPs), by designing a new set of equations for filler contents below and above the percolation threshold volume fraction (Vp). The proposed micromechanical model is based on a combination of the well-established shear-lag theo…
Radiative cooling has recently revived due to its significant potential as an environmentally friendly cooling technology. However, the design of particle-matrix cooling nanocomposites was generally carried out via tedious trial-and-error approaches, and the atomistic physics for efficient radiative cooling was not well understood. In this work, we identify the atomistic metrics of Barium Sulfate (BaSO$_4$) nanocomposite, which is an ultra-efficient radiative cooling material, using a predictive first-principles approach coupled with Monte Carlo simulations. Our results show that BaSO$_4$-acry…
Low thermal conductivity of polymers, which is one of the considerable drawbacks of commonly used composite structures, has been the focus of many researchers aiming to achieve high-performance polymer-based nanocomposites through the inclusion of highly thermally conductive fillers inside the polymer matrices. Thus, in the present study, a multiscale scheme using non-equilibrium molecular dynamics (NEMD) and finite element (FE) method is developed to explore the impact of different nano-sized fillers (carbon-nitride and graphene) on the effective thermal conductivity of polyethylene-based nan…
The detailed nature of spatially heterogeneous dynamics of glycerol-silica nanocomposites is unraveled by combining dielectric spectroscopy with atomistic simulation and statistical mechanical theory. Analysis of the spatial mobility gradient shows no 'glassy' layer, but the alpha relaxation time near the nanoparticle grows with cooling faster than the alpha relaxation time in the bulk, and is ~ 20 times longer at low temperatures. The interfacial layer thickness increases from ~ 1.8 nm at higher temperatures to ~ 3.5 nm upon cooling to near Tg. A real space microscopic description of the mobi…
The resistance to failure through tearing is a crucial mechanical property for the application of different elastomers. In this work, graphene nanoplatelets (GNPs) were introduced into a fluoroelastomer (FKM) matrix with the aim of improving its tear resistance. The fracture energy through tearing was evaluated using the pure shear test. It was found that the tearing energy increased linearly with the volume fraction of the GNPs. At the maximum GNP content, the tearing resistance was 3 times higher, suggesting efficient toughening from the GNPs. Theoretical analysis of the micromechanics was c…
The stress transfer mechanism from a polymer substrate to a nano-inclusion, such as a graphene flake, is of extreme interest for the production of effective nanocomposites. Previous work conducted mainly at the micron scale has shown that the intrinsic mechanism of stress transfer is shear at the interface. However, since the interfacial shear takes its maximum value at the very edge of the nano-inclusion it is of extreme interest to assess the effect of edge integrity upon axial stress transfer at the submicron scale. Here, we conduct a detailed Raman line mapping near the edges of a monolaye…
We report on the superlubric sliding of monolayer tungsten disulfide (WS2) on epitaxial graphene (EG) on silicon carbide (SiC). WS2 single-crystalline flakes with lateral size of hundreds of nanometers are obtained via chemical vapor deposition (CVD) on EG and microscopic and diffraction analyses indicate that the WS2/EG stack is predominantly aligned with zero azimuthal rotation. Our experimental findings show that the WS2 flakes are prone to slide over graphene surfaces at room temperature when perturbed by a scanning probe microscopy (SPM) tip. Atomistic force field based molecular dynamics…
The discovery of superconductivity and correlated electronic states in the flat bands of twisted bilayer graphene has raised a lot of excitement. Flat bands also occur in multilayer graphene flakes that present rhombohedral (ABC) stacking order on many consecutive layers. Although Bernal-stacked (AB) graphene is more stable, long-range ABC-ordered flakes involving up to 50 layers have been surprisingly observed in natural samples. Here we present a microscopic atomistic model, based on first-principles density functional theory calculations, that demonstrates how shear stress can produce long-…
Alignment behavior of 2D diopsides (d-silicates) under the influence of an AC electric field
Indian Institute of Technology Kharagpur（印度理工学院卡拉格普尔分校）；State University of Campinas（坎皮纳斯州立大学）；University of Brasília（巴西利亚大学）；Rice University（莱斯大学）；Air Force Research Laboratory（空军研究实验室）
We present a high scale method to produce few layer graphene (FLG) based on the mechanical exfoliation of graphite and compare the obtained FLG with the one reported earlier arising from pencil lead ablation. Several things are modified and improved in the new approach. The purification and the ablation set_up are simplified, and the morphology of the FLG is modified and improved in view of some applications. The morphology dependent properties of FLGs, lead FLG and graphite FLG, are investigated as conductive layers and in nanocomposites. Newly obtained FLG has higher aspect ratio (high later…
Understanding Graphene-Perovskite Interactions: From Flake Chemistry to Crystallisation and Solar Cell Performance
CIC nanoGUNE（纳米材料中心）；Fisika Saila, Centro Fı́sica Materiales CSIC-UPV/EHU（巴斯克国家研究委员会-巴斯克国立大学物质物理中心物理系）；Centre for Advanced Materials and Technologies (CEZAMAT), Warsaw University of Technology（华沙理工大学先进材料与技术中心）；Key Laboratory for Special Functional Materials of Ministry of Education, School of Nanoscience and Materials Engineering, Henan University（河南大学纳米科学与工程学部委部省共建特殊功能材料重点实验室）；Instituto de Ciencia de los Materiales (ICMUV), Universitat de Valencia（瓦伦西亚大学材料科学研究所）；Donostia International Physics Center（圣塞巴斯蒂安国际物理中心）；Ikerbasque, Basque Foundation for Science（伊克尔巴斯科，巴斯克科学基金会）；Polymat, University of the Basque Country UPV/EHU（巴斯克国立大学聚合物材料研究中心）；BCMaterials, Basque Center for Materials, Applications and Nanostructures, UPV/EHU Science Park（巴斯克材料、应用与纳米结构中心）
Graphene oxide (GO) holds significant promise for electronic devices and nanocomposite materials. A number of models were proposed for GO structure, combining carboxyl, hydroxyl, carbonyl and epoxide groups at different locations. The complexity and variety of GO isomers, whose thermodynamic stability and formation kinetics depend on applied conditions, make determination of GO structure with atomistic precision challenging. We report high level theoretical investigation of multiple molecular configurations, which are anticipated in GO. We conclude that all oxygen containing groups at the GO s…
