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Geometries, electronic properties and stability of molybdenum and tungsten nitrides low-index surfaces
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Motivated by the vital role played by transition metal nitride (TMN) composites in various industrial applications, the current study reports electronic properties, thermodynamic stability phase diagram, and vacancy formation energies of the plausible surfaces of NiAs and WC-type structures of δ3-MoN and δ-WN hexagonal phases, respectively. Low miller indices of various surface terminations of δ3-MoN and δ-WN namely, (100), (110), (111), and (001) have been considered. Initial cleaving of δ3-MoN bulk unit cell offers separate Mo and N terminations signified as δ3-MoN (100): Mo, δ3-MoN(100):N, δ3-MoN(111):Mo, δ3-MoN(111):Mo, and δ3-MoN(001):Mo. However, the (110) plane reveals mix-truncated with both molybdenum and nitrogen atoms i.e. δ3-MoN (110): MoN. Likewise, the δ-WN faces incur analogous surface terminations. Ab initio atomistic thermodynamic analyses predict that, N-terminated (111) and (100) slabs to be the most energetically favourable surface terminations amongst the explored surfaces of δ3-MoN and δ-WN, respectively. Evidenced by plotted density of states (DOS), bulk and surfaces of δ3-MoN and δ-WN display a metallic character. In terms of surface relaxation and reconstructions, most investigated surfaces experience mainly downward displacements of their topmost layers. Most notably, the relaxed Mo-termination in (111) and (100) surfaces of δ3-MoN demonstrate significant reconstructions resulted in the first layer to be solely truncated with nitrogen atoms instead of molybdenum in the un-relaxed geometry. Nevertheless, no surface reconstruction has been noticed in most of considered δ-WN configurations. Calculated Bader's electronic charges reveal charge transfer from Mo/W atoms to N atoms, largely retaining the ionic bond nature in their bulk phases. Finally, vacancy formation energy (VFE) calculations showed that introducing nitrogen vacancies through the surface is an endothermic process. Furthermore, the energy required to create a vacant cite in the inner layers differ than that needed in the outer layers. Nitrogen-terminated slabs hold the highest concentrations. Results from this study should be useful when studying the activation of doubly and triply bonded molecules such as N2 at surface vacancies.

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Publication Date
Wed Oct 23 2024
Journal Name
Polymers
Improving the Mechanical, Thermoelectric Insulations, and Wettability Properties of Acrylic Polymers: Effect of Silica or Cement Nanoparticles Loading and Plasma Treatment
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The acrylic polymer composites in this study are made up of various weight ratios of cement or silica nanoparticles (1, 3, 5, and 10 wt%) using the casting method. The effects of doping ratio/type on mechanical, dielectric, thermal, and hydrophobic properties were investigated. Acrylic polymer composites containing 5 wt% cement or silica nanoparticles had the lowest abrasion wear rates and the highest shore-D hardness and impact strength. The increase in the inclusion of cement or silica nanoparticles enhanced surface roughness, water contact angle (WCA), and thermal insulation. Acrylic/cement composites demonstrated higher mechanical, electrical, and thermal insulation properties than acrylic/silica composites because of their lowe

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Publication Date
Mon Apr 03 2023
Journal Name
Journal Of Educational And Psychological Researches
Fitting Scoring Rubrics for Electronic Portfolio to Partial Credit Model According to the Number of Assumed Dimensions
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Abstract

 

The current research aims to reveal the extent to which all scoring rubrics data for the electronic work file conform to the partial estimation model according to the number of assumed dimensions. The study sample consisted of (356) female students. The study concluded that the list with the one-dimensional assumption is more appropriate than the multi-dimensional assumption, The current research recommends preparing unified correction rules for the different methods of performance evaluation in the basic courses. It also suggests the importance of conducting studies aimed at examining the appropriateness of different evaluation methods for models of response theory to the

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Publication Date
Fri Jan 01 2021
Journal Name
Journal Of Economics And Administrative Sciences
identifying the reasons of electronic smoking spreading (VAPING) in the society with practical application using Analytical Factors
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We have investigated in this research, the contents of the electronic cigarette (Viber) and the emergence of the phenomenon of electronic smoking (vibing) were discussed, although the topic of smoking is one of the oldest topics on which many articles and research have been conducted, electronic smoking has not been studied according to statistical scientific research, we tried in this research to identify the concept of electronic smoking to sample the studied data and to deal with it in a scientific way. This research included conducting a statistical analysis using the factor analysis of a sample taken randomly from some colleges in Bab Al-medium in Baghdad with a size of (70) views where  (КМО) and a (bartlett) tests

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Publication Date
Tue Jun 20 2023
Journal Name
Baghdad Science Journal
Visible-Light-driven Photocatalytic Properties of Copper(I) Oxide (Cu2O) and Its Graphene-based Nanocomposites
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In this study, an improved process was proposed for the synthesis of structure-controlled Cu2O nanoparticles, using a simplified wet chemical method at room temperature. A chemical solution route was established to synthesize Cu2O crystals with various sizes and morphologies. The structure, morphology, and optical properties of Cu2O nanoparticles were analyzed by X-ray diffraction, SEM (scanning electron microscope), and UV-Vis spectroscopy. By adjusting the aqueous mixture solutions of NaOH and NH2OH•HCl, the synthesis of Cu2O crystals with different morphology and size could be realized. Strangely, it was found that the change in the ratio of de-ionized water and NaOH aqueous solution led to the synthesis of Cu2O crystals of differen

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Publication Date
Tue Jun 20 2023
Journal Name
Baghdad Science Journal
Linear and Nonlinear Optical Properties of Anthocyanin Dye from Red Cabbage in Different pH Solutions
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This article studied some linear and nonlinear optical characteristics of different pH solutions from anthocyanin dye extract at 180 oC from red cabbage. First, the linear spectral characteristics, including absorption and transmittance in the range 400-800 nm for anthocyanin solution 5% v/v with different pHs, were achieved utilizing a UV/VIS spectrophotometer. The experimental results reveal a shift in the absorption toward the longer wavelength direction as pH values increment. Then, the nonlinear features were measured using the Z-scan technique with a CW 532 nm laser to measure the nonlinear absorption coefficient through an open aperture. A close aperture (diameter 2 mm) calculates the nonlinear refractive index. The open Z-scan sh

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Publication Date
Thu May 09 2024
Journal Name
Polymer Bulletin
Synthesis, characterization and investigation of liquid crystalline properties for some cross-link polymers containing melamine
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Publication Date
Mon May 18 2009
Journal Name
Journal Of Global Pharma Technology
Synthesis, Thermal and Electrochemical Properties of Four New Bis Oxadiazole Copolymers Based on Azo Monomer
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Four new copolymers were synthesized from reaction of bis acid monomer 3-((4-carboxyphenyl) diazenyl)-5-chloro-2-hydroxybenzoic acid with five diacidhydrazide in presence of poly phosphoric acid. The resulted monomers and copolymers have been characterized by FT-IR, 1H-NMR, 13C-NMR spectroscopy as well as EIMs technique. The number averages of molecular weights of the copolymers are between 4822 and 9144, and their polydispersity indexes are between 1.02 and 2.15. All the copolymers show good thermal stability with the temperatures higher than 305.86 C when losing 10% weight under nitrogen. The cyclic voltammetry (CV) measurement and the electrochemical band gaps (Eg) of these copolymers are found below 2.00 ev.

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Publication Date
Thu Jan 31 2019
Journal Name
Journal Of Engineering
Mechanical Properties Enhancement of Conventional Glass Ionomer Cement by Adding Zirconium Oxide Micro and Nanoparticles
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The aim of this work is to enhance the mechanical properties of the glass ionomer cement GIC (dental materials) by adding Zirconium Oxide ZrO2 in both micro and nano particles. GIC were mixed with (3, 5 and 7) wt% of both ZrO2 micro and nanoparticles separately. Compressive strength (CS), biaxial flexural strength (BFS), Vickers Microhardness (VH) and wear rate losses (WR) were investigated. The maximum compression strength was 122.31 MPa with 5 wt. % ZrO2 micro particle, while 3wt% nanoparticles give highest Microhardness and biaxial flexural strength of 88.8 VHN and 35.79 MPa respectively. The minimum wear rate losses were 3.776µg/m with 7 wt. % ZrO2 nanoparticle. GIC-contai

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Publication Date
Tue Jan 08 2019
Journal Name
Iraqi Journal Of Physics
Structure and optical properties of PANI/MWCNTs nanocomposites thin films prepared by plasma jet polymerization
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Polyaniline Multi walled Carbon nanotubes (PANI/MWCNTs) nanocomposite thin films have been prepared by non-equilibrium atmospheric pressure plasma jet on glass substrate with different weight percentage of MWCNTs 1, 2, 3, 4%. The diameter of the MWCNTs was in the range of 8-55 nm and length - - 55 55 μm. the nanocomposite thin films were characterized by UV-VIS, XRD, FTIR, and SEM. The optical studies show that the energy band gap of PANI/MWCNTs nanocomposites thin films will be different according to the MWCNTs polyaniline concentration. The XRD pattern indicates that the synthesized PANI/MWCNTs nanocomposite is amorphous. FTIR reveals the presence of MWCNTs nanoparticle embedded into polyaniline. SEM surface images show that the MWCNT

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Publication Date
Fri Jan 01 2016
Journal Name
Ibn Al-haitham Journal For Pure And Applied Science
Structural and Electrical Properties Dependence on annealing temperature of a-Ge: Sb/c-Si Heterojunction
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