Search results for " Computer Science"
showing 10 items of 3983 documents
Impact of anionic system modification on the desired properties for CuGa(S1−Se )2 solid solutions
2021
Abstract One of promising directions of the modern solar cells’ development is related to the use of the ternary chalcopyrite crystals (CuInS2, CuGaS2 etc.) and their solid solutions as efficient light absorbing layers. Unfortunately, so far there is no systematic research linking chemical composition to useful properties allowing their optimization to increase the efficiency of solar cells. Therefore, we report the results of the detailed theoretical studies of the structural, electronic, and optical properties for the series of CuGa(S1−xSex)2 solid solutions (x = 0, 0.25, 0.5, 0.75, 1) in the framework of the density functional theory. For this purpose, crystal structures are analyzed wit…
Nitrogen Gas on Graphene: Pairwise Interaction Potentials
2018
We investigate different types of potential parameters for the graphene-nitrogen interaction. Interaction energies calculated at DFT level are fitted with the semi-emperical Improved Lennard-Jones potential. Both a pseudo-atom potential and a full atomistic potential are considered. Furthermore, we consider the influence of the electrostatic part on the parameters using different charge schemes found in the literature as well as optimizing the charges ourselves. We have obtained parameters for both the nitrogen dimer and the graphene-nitrogen system. For the former, the four-charges Cracknell scheme reproduces with high precision the CCSD(T) interaction energy as well as the experimental di…
Ultrafast luminescence of Ga- and In-doped ZnO ceramics
2021
The work of authors (a-c) was financially supported by Russian Foundation for Basic Research (RFBR, Russia) and the work of the last author (d) had financial support from State Education Development Agency (VIAA, Latvia) . All of that was approved as a result of ERA.Net RUS PLUS 2017 joint call for proposals. Here is the link for the joint call for reference: https://www.eranet-rus.eu/en/196.php .
A three-dimensional grain boundary formulation for microstructural modeling of polycrystalline materials
2013
Abstract A three-dimensional grain boundary formulation is presented for the analysis of polycrystalline microstructures. The formulation is based on a boundary integral representation of the elastic problem for the single grains of the polycrystalline aggregate and it is expressed in terms of the intergranular fields, namely displacements and tractions, that play an important role in polycrystalline micromechanics. The artificial polycrystalline morphology is represented using the Hardcore Voronoi tessellation, which is simple to generate and able to embody the main statistical features of polycrystalline microstructures. The details of the microstructure generation and meshing, which invo…
Structure and dynamics of B2O3 melts and glasses: From ab initio to classical molecular dynamics simulations
2019
Abstract Boron oxide (B2O3) is investigated by a combination of ab initio (DFT-based) molecular dynamics (MD) simulations and classical MD simulations. From the trajectories of the ab initio MD simulation, we derive a three-body interaction potential which is used in classical MD simulations to study various structural and dynamic properties on larger time and length scales than possible in the ab initio simulations. Differences and similarities to the structure and dynamics of other network glass formers such as SiO2 and GeO2 are discussed. Moreover, various properties as obtained from the simulations are compared to those from experiments of B2O3.
Burner backflow reduction in regeneration furnace
2011
In the present case from the steel industry, waste hydrochloric acid from the pickling process is regenerated using spray roasting. The process is driven by four burners placed symmetrically along the periphery of the cylindrical main section of the reactor. Severe problems with gas backflow and sintering of iron oxide inside the burner chamber have led to a complete shut down of the process 1-2 times every week, which is a frequency which significantly affects the productivity. In this study the influence of a kick-out on the gas flow in the vicinity of the burner chamber is investigated numerically. It is shown that the kick-out geometry creates a vortical low pressure region preventing t…
Ab initio molecular dynamics simulations of negative thermal expansion in ScF3: the effect of the supercell size
2020
The authors sincerely thank S. Ali, A. Kalinko, and F. Rocca for providing experimental EXAFS data, as well as M. Isupova, V. Kashcheyevs, and A. I. Popov for stimulating discussions. Financial support provided by project No. 1.1.1.2/VIAA/l/16/147 (1.1.1.2/16/I/001) under the activity “Post-doctoral research aid” realized at the Institute of Solid State Physics, University of Latvia is greatly acknowledged by D.B. A.K and J.P. would like to thank the support of the Latvian Council of Science project No. lzp-2018/2–0353.
Inverse simulated annealing: Improvements and application to amorphous InSb
2014
An improved inverse simulated annealing method is presented to determine the structure of complex disordered systems from first principles in agreement with available experimental data or desired predetermined target properties. The effectiveness of this method is demonstrated by revisiting the structure of amorphous InSb. The resulting network is mostly tetrahedral and in excellent agreement with available experimental data.
Numerical investigation of the mechanical properties of a novel hybrid polymer composite reinforced with graphene and MXene nanosheets
2020
Abstract This paper presents a numerical investigation of the elastic properties of a novel hybrid polymer composite reinforced with graphene and MXene nanosheets. A finite element computational model was developed to analyze the mechanical properties of a new polymer hybrid composite reinforced with MXene and graphene taking into account the properties of the 2D nanosheets, different aspect ratios, placement options and volume fractions of nanoreinforcements, as well as the interaction effects between the nanofillers and the surrounding polymer matrix. Using the developed numerical model, the influences of the interface layer properties, MXene and graphene aspect ratio, alignment and volum…
Gas Transport in Mixed Matrix Membranes: Two Methods for Time Lag Determination
2020
The most widely used method to measure the transport properties of dense polymeric membranes is the time lag method in a constant volume/pressure increase instrument. Although simple and quick, this method provides only relatively superficial, averaged data of the permeability, diffusivity, and solubility of gas or vapor species in the membrane. The present manuscript discusses a more sophisticated computational method to determine the transport properties on the basis of a fit of the entire permeation curve, including the transient period. The traditional tangent method and the fitting procedure were compared for the transport of six light gases (H2, He, O2, N2, CH4, and CO2) and ethane an…