Search results for "dynamics."
showing 10 items of 9637 documents
Metallic subnanometer porous silicon: A theoretical prediction
2021
In the present work, T-Si, a silicon-based counterpart of T-carbon, has been designed with the aid of density functional theory (DFT) calculations. Its stability has been fully confirmed from energetic, mechanical, lattice dynamic, and thermodynamic aspects. Due to the space extrusion, the delocalized electrons on the ${\mathrm{Si}}_{4}$ tetrahedrons are squeezed onto the inter-tetrahedron $\mathrm{Si}\ensuremath{-}\mathrm{Si}$ bonds, which therefore leads T-Si to be metallic. Furthermore, the electronic conductivity of this new material has also been predicted and discussed in this work. This new silicon allotrope with a low density of $0.869\mathrm{g}/{\mathrm{cm}}^{3}$ can even floats on…
A thermodynamically consistent cohesive-frictional interface model for mixed mode delamination
2016
Abstract A new interface constitutive model based on damage mechanics and frictional plasticity is presented. The model is thermodynamically consistent, it is able to accurately reproduce arbitrary mixed mode debonding conditions and it is proved that the separation work is always bounded between the fracture energy in mode I and the fracture energy in mode II. Analytical results are given for proportional loading paths and for two non-proportional loading paths, confirming the correct behavior of the model for complex loading histories. Numerical and analytical solutions are compared for three classical delamination tests and frictional effects on 4ENF are also considered.
Thermal conductivity of disperse insulation materials and their mixtures
2017
Development of new, more efficient thermal insulation materials is a key to reduction of heat losses and contribution to greenhouse gas emissions. Two innovative materials developed at Thermeko LLC are Izoprok and Izopearl. This research is devoted to experimental study of thermal insulation properties of both materials as well as their mixture. Results show that mixture of 40% Izoprok and 60% of Izopearl has lower thermal conductivity than pure materials. In this work, material thermal conductivity dependence temperature is also measured. Novel modelling approach is used to model spatial distribution of disperse insulation material. Computational fluid dynamics approach is also used to est…
Beyond ideal two-dimensional metals: Edges, vacancies, and polarizabilities
2018
Recent experimental discoveries of graphene-stabilized patches of two-dimensional (2D) metals have motivated also their computational studies. However, so far the studies have been restricted to ideal and infinite 2D metallic monolayers, which is insufficient because in reality the properties of such metallic patches are governed by microstructures pervaded by edges, defects, and several types of perturbations. Here we use density-functional theory to calculate edge and vacancy formation energies of hexagonal and square lattices of 45 elemental 2D metals. We find that the edge and vacancy formation energies are strongly correlated and decrease with increasing Wigner-Seitz radii, analogously…
Up-Conversion Luminescence Processes in NaLaF4 Doped with Tm3+ and Yb3+ and Dependence on Tm3+ Concentration and Temperature
2021
In this work, luminescence processes in polycrystalline NaLaF4:Tm3+ and NaLaF4:Tm3+,Yb3+ materials were studied. Luminescence spectra and decay kinetics measurements were performed for NaLaF4 doped with various Tm3+ concentrations (0.01, 0.1, 0.5, 1, and 2 mol%) under direct excitation to 3P0, 1D2, 1G4, and 3H4 states. It was found that some of the Tm3+ excited states are more affected by Tm3+ concentration than other states. Under infrared excitation of Yb3+, energy transfer to Tm3+ occurred and intensive ultraviolet and blue up-conversion luminescence was observed. Possible up-conversion mechanisms are discussed. Spectroscopic measurements show that long-duration excitation radiation red…
Unveiling Molecular Changes in Water by Small Luminescent Nanoparticles
2017
This work was supported by the Spanish Ministerio de Educación y Ciencia (MAT2013-47395-C4-1-R and MAT2016-75362-C3-1- R) and by the COST Action CM1403. L.L.-P. thanks the Universidad Autónoma de Madrid for the “Formación de Personal Investigador (FPI-UAM)” program. P.H.-G. thanks the Spanish Ministerio de Economia y Competitividad (MINECO) for the Juan de la Cierva program. The authors from the University of Belgrade acknowledge the financial support of the Ministry of Education, Science and Technological Development of the Republic of Serbia (Project Nos. 45020 and 172056). M.I.M. thanks financial support from the Spanish Ministerio de Economía y Competitividad (MICINN) Project FIS2015-69…
Simple model for the vibrations of embedded elastically cubic nanocrystals
2010
The purpose of this work is to calculate the vibrational modes of an elastically anisotropic sphere embedded in an isotropic matrix. This has important application to understanding the spectra of low-frequency Raman scattering from nanoparticles embedded in a glass matrix. First some low frequency vibrational modes of a free cubically elastic sphere are found to be nearly independent of one combination of elastic constants. This is then exploited to obtain an isotropic approximation for these modes which enables to take into account the surrounding isotropic matrix. This method is then used to quantatively explain recent spectra of gold and copper nanocrystals in glasses.
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 …
Cutting Conditions and Work Material State Identification through Acoustic Emission Methods
1992
Summary This paper examines the problem of in-process monitoring of metal cutting operations carried out on aluminum alloys for aeronautical applications. Turning tests were conducted on annealed and heat treated aluminum alloy bars, using carbide tools. For both work material conditions, different combinations of cutting parameters were used. During cutting tests, acoustic emission (AE) and cutting force sensor data were detected and processed. The comparison between AE responses from the annealed and heat treated aluminum alloys allowed, with the help of force sensor data, to verify the applicability of AE and sensor fusion techniques for in-process and real time identification of work ma…
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…