Search results for "Note"
showing 10 items of 10709 documents
Excitonic States in Semiconducting Two-dimensional Perovskites
2018
Hybrid organic/inorganic perovskites have emerged as efficient semiconductor materials for applications in photovoltaic solar cells with conversion efficiency above 20 \%. Recent experiments have synthesized ultra-thin two-dimensional (2D) organic perovskites with optical properties similar to those of 2D materials like monolayer MoS$_2$: large exciton binding energy and excitonic effects at room temperature. In addition, 2D perovskites are synthesized with a simple fabrication process with potential low-cost and large-scale manufacture. Up to now, state-of-the-art simulations of the excitonic states have been limited to the study of bulk organic perovskites. A large number of atoms in the …
Grand Canonical Monte Carlo Simulations to Determine the Optimal Interlayer Distance of a Graphene Slit-Shaped Pore for Adsorption of Methane, Hydrog…
2021
The adsorption—for separation, storage and transportation—of methane, hydrogen and their mixture is important for a sustainable energy consumption in present-day society. Graphene derivatives have proven to be very promising for such an application, yet for a good design a better understanding of the optimal pore size is needed. In this work, grand canonical Monte Carlo simulations, employing Improved Lennard–Jones potentials, are performed to determine the ideal interlayer distance for a slit-shaped graphene pore in a large pressure range. A detailed study of the adsorption behavior of methane, hydrogen and their equimolar mixture in different sizes of graphene pores is obtained through ca…
One- and Two-Dimensional Diffusion of Metal Atoms in Graphene
2008
In the present work, individual Au or Pt atoms in layersconsisting of one or twographene planes have been monitoredin real time at high temperature by high-resolution TEM. Weobtain information about the location of metal atoms ingrapheneandthediffusionmechanisms.Activationenergiesfordiffusion are obtained in a temperature range close to thetemperature of the technically important metal-assisted CVDprocess.Thematerialwassynthesizedinanarcdischarge
Room temperature synthesis of two-dimensional multilayer magnets based on α-CoII layered hydroxides
2022
Research on two-dimensional (2D) materials is one of the most active fields in materials science and nanotechnology. Among the members of the 2D family, layered hydroxides (LHs) represent an exceptional case of study due to their unparalleled chemical versatility which allows the modulation of their physicochemical properties at will. Nowadays, LHs based on earth-abundant metals are key materials in the areas of energy storage and conversion, hybrid materials or magnetism. ɑ-Co hydroxides (Simonkolleite-like structures) are promising phases with tuneable electronic and magnetic properties by ligand modification. However, even in the simple case of ɑ-CoII hydroxychlorides, the preparation of…
Inverse prediction of local interface temperature during electromagnetic pulse welding via precipitate kinetics
2019
Abstract Interface temperature of electromagnetic pulse welding is difficult to measure by insitu methods. Here, the local temperature rise is investigated using the kinetics of precipitates and dispersoids (transformation or dissolution) at the interface zone (IZ) and affected zone (AZ) of three welds. This fine scale analysis allows estimating of local temperature range for AZ that reaches between 250 and 360 °C on both sides of narrow IZ, while the IZ itself experiences between 360 and 500 °C or even beyond 500 °C. The interface temperature increases with the increasing impact intensity. The current work estimated thermal field based on the precipitate transformations, which occur during…
Effect of mechanical stirring and temperature on dynamic hydrothermal synthesis of titanate nanotubes
2017
Abstract In the late century, it has been clearly demonstrated that titanate nanotubes (TNTs) are attractive nanomaterials with various potential applications due to their interesting properties. In this work, an essential reaction parameter, rarely considered in the literature, has been studied: stirring during hydrothermal synthesis. For this purpose, an intermittent mechanical stirring, ranging from 0 to 20 min/h, has been applied during the TNTs synthesis using a new dynamic hydrothermal reactor. It was proved that a long stirring cycle (more than 10 min/h) at 150 °C and an overall reaction time of 16 h promotes nanoribbons synthesis instead of nanotubes. In this context, a detailed mor…
Modelling Polycrystalline Materials: An Overview of Three-Dimensional Grain-Scale Mechanical Models
2014
International audience; A survey of recent contributions on three-dimensional grain-scale mechanical modelling of polycrystalline materials is given in this work. The analysis of material micro-structures requires the generation of reliable micro-morphologies and affordable computational meshes as well as the description of the mechanical behavior of the elementary constituents and their interactions. The polycrystalline microstructure is characterized by the topology, morphology and crystallographic orientations of the individual grains and by the grain interfaces and microstructural defects, within the bulk grains and at the inter-granular interfaces. Their analysis has been until recentl…
Effects of mechanical deformation on electronic transport through multiwall carbon nanotubes
2017
Abstract The effects of mechanical deformation on the electron transport behavior of carbon nanotubes (CNTs) are of primary interest due to the enormous potential of nanotubes in making electronic devices and nanoelectromechanical systems (NEMS). Moreover it could help to evaluate the presence of defects or to assess the type of CNTs that were produced. Conventional atomistic simulations have a high computational expense that limits the size of the CNTs that can be studied with this technique and a direct analysis of CNTs of the dimension used in nano-electronic devices seems prohibitive at the present. Here a novel approach was designed to realize orders-of-magnitude savings in computation…
Flying Laser Spot Thermography technique for the NDE of Fibre Metal Laminates disbonds
2017
Abstract The present work investigates the features of an active Infrared-NDT Thermography technique derived from a Flying Laser Spot set-up for the analysis of interlaminar disbonds in layered structures in general and Fibre Metal Laminates in particular. The presented technique uses a laser-spot heat source, which moves at a constant speed, raster scanning the object surface. Interlaminar defects parallel to the surfaces act as barriers towards through-the-thickness heat diffusion. This produces some modifications over the surface thermal field which are well identified in the Standard Deviation calculated over a Reference Area following the heat source. The mechanisms leading to such def…
Ab initio molecular dynamics studies of Au38(SR)24 isomers under heating
2019
Despite the great success in achieving monodispersity for a great number of monolayer-protected clusters, to date little is known about the dynamics of these ultra-small metal systems, their decomposition mechanisms, and the energy that separates their structural isomers. In this work, we use density functional theory (DFT) to calculate and compare the ground state energy and the Born-Oppenheimer molecular dynamics of two well-known Au 38 (SCH 2 CH 2 Ph) 24 nanocluster isomers. The aim is to shed light on the energy difference between the two clusters isomers and analyze their decomposition mechanisms triggered by high temperatures. The results demonstrate that the energy that separates the…