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Ab initio study of structural, mechanical and electronic properties of 3d transitional metal carbide in cubic rocksalt (rs), zincblende (zb), and cesium chloride (cc) structures by using LDA and GGA Approximation
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This study rigorously investigates three 3d transition metal carbide (TMC) structures via LDA and GGA approximations. It examines cohesive energy (Ecoh), Vickers hardness (Hv), mechanical stability, and electronic properties. Notably, most 3d TMCs exhibit higher cohesive energy than nitrides, and rs-TiC demonstrates a Vickers hardness of 25.66 GPa, outperforming its nitride counterpart. The study employs theoretical calculations to expedite research, revealing mechanical stability in CrC and MnC (GGA) and CrC (LDA in cc structure), while all 3d TMCs in rs and seven in zb structures show stability. Charge transfer and bonding analysis reveal enhanced covalency along the series, influenced by the interplay between p orbitals of carbon and d orbitals of the metal. Most 3d TMCs exhibit metallic properties, excluding zb-TiC and zb-FeC in all phases. An inverse correlation between elastic constant C44 and electronic states near the Fermi level (EF) emerges, guiding applications and design. This study efficiently uncovers 3d TMC properties, offering insights for applications and design.

Publication Date
Tue Jun 01 2021
Journal Name
Iraqi Journal Of Physics
Structural and optical properties of TiO2:NiO nanoparticles thin films prepare by chemical spray pyrolysis
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The properties of structural and optical of pure and doped nano titanium dioxide (TiO2) films, prepared using chemical spray pyrolysis (CPS) technique, with different nanosize nickel oxide (NiO) concentrations in the range (3-9)wt% have been studied. X-Ray diffraction (XRD) technique where using to analysis the structure properties of the prepared thin films. The results revealed that the structure properties of TiO2 have polycrystalline structure with anatase phase. The parameters, energy gap, extinction coefficient, refractive index, real and imaginary parts were studied using absorbance and transmittance measurements from a computerized ultraviolet visible spectrophotometer (Shimadzu UV-1601 PC) in the wavelength

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Publication Date
Sun Feb 10 2019
Journal Name
Iraqi Journal Of Physics
Mechanical and thermal properties of cockles shell cementing material
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Mortar of ordinary Portland cement was blended with cockles shell
powder at different weight ratios to investigate the effect of powder
admixture on their strength and thermal conductivity. Results showed
that addition of cockles shell powder at 50% of mortar weight
improves hardness and compressive strength notably and reduces the
thermal conductivity of the end product. Results suggest the
possibility to incorporate cockles shell powders as constituents in
cement mortars for construction and plastering applications.

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Publication Date
Sat Jul 28 2018
Journal Name
Journal Of Engineering
Evaluation Microstructure and the Mechanical Properties of Composite Material for Al-Matrix Reinforced by Ceramic Materials (Sic And Al2O3)
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In this investigation, the mechanical properties and microstructure of Metal Matrix Composites (MMCs) of Al.6061 alloy reinforced by ceramic materials SiC and Al2O3 with different additive percentages 2.5, 5, 7.5, and 10 wt.% for the particle size of 53 µm are studied. Metal matrix composites were prepared by stir casting using vortex technique and then treated thermally by solution heat treatment at 530 0C for 1 hr. and followed by aging at 175 0C with different periods. Mechanical tests were done for the samples before and after heat treatment, such as impact test, hardness test, and tensile test. Also, the microstructure of the metal matrix composites was examine

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Publication Date
Wed Nov 01 2017
Journal Name
International Journal Of Chemtech Research
Effect of capillary tube on structural and Optical Properties of SnO2 Thin Films Prepared by APCVD
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Abstract : Tin oxide SnO2 films were prepared by atmospheric chemical vapor deposition (APCVD) technique. Our study focus on prepare SnO2 films by using capillary tube as deposition nozzle and the effect of these tubes on the structural properties and optical properties of the prepared samples. X-ray diffraction (XRD) was employed to find the crystallite size. (XRD) studies show that the structure of a thin films changes from polycrystalline to amorphous by increasing the number of capillary tubes used in sample preparation. Maximum transmission can be measured is (95%) at three capillary tube. (AFM) where use to analyze the morphology of the tin oxides surface. Roughness and average grain size for different number of capillary tubes have b

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Publication Date
Fri Jul 01 2016
Journal Name
Journal Of Engineering And Sustainable Development
EVALUATION OF MECHANICAL PROPERTIES OF HIGH PERFORMANCE SELF-CONSOLIDATED CONCRETE ENHANCED BY DISCRETE STEEL AND POLYPROPYLENE FIBERS
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High performance self-consolidating concrete HP-SCC is one of the most complex types of concrete which have the capacity to consolidated under its own weight, have excellent homogeneity and high durability. This study aims to focus on the possibility of using industrial by-products like Silica fumes SF in the preparation of HP-SCC enhanced with discrete steel fibers (DSF) and monofilament polypropylene fibers (PPF). From experimental results, it was found that using DSF with volume fraction of 0.50 %; a highly improvements were gained in the mechanical properties of HP-SCC. The compressive strength, splitting tensile strength, flexural strength and elastic modulus improved about 65.7 %, 70.5 %, 41.7 % and 80.3 % at 28 days age, respectively

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Publication Date
Sat Feb 01 2020
Journal Name
Optik
Composition effects on formation energies, electronic and vibrational properties of ZnCdS wurtzoid molecules: A DFT study
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Publication Date
Wed Oct 30 2024
Journal Name
Iraqi Journal Of Science
Micro structures, Morphology and Optical Properties of Sb2O3: WO3, In2O3 Nanostructure Composite Thin Films
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This work is concerned with the synthesis of two types of composites thin films (Sb2O3:WO3 and (Sb2O3:In2O3) with different concentrations (0.0,0.05,0.1, and 0.15). The prepared thin films are characterized with the use of the X-ray diffraction atomic force microscope AFM and UV-Vis–infrared spectrophotometer. The structural examination shows that both composite's thin films were polycrystalline with nano size with cubic phase as majority and orthorhombic phase as minority phase. The crystal size decreases from 34.6 to 24.7 and 21.7 nm for (Sb2O3:WO3) and (Sb2O3:In2O3) thin films, respectively. The average roughness shows non-regular growth by increasing the concentration of both oxides. The optical energy band gap shows a red shi

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Publication Date
Sun Mar 01 2009
Journal Name
Baghdad Science Journal
A Study of structural and electrical properties ofCuIn (Sex Te1-x) 2 thin films
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structural and electrical of CuIn (Sex Te1-x)2

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Publication Date
Sat May 01 2021
Journal Name
Journal Of Physics: Conference Series
Study The Effect of Annealing on Structural and Optical Properties of Indium Selenide (InSe) Thin Films Prepared by Vacuum Thermal Evaporation Technique
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Abstract<p>In this work, InSe thin films were deposited on glass substrates by thermal evaporation technique with a deposit rate of (2.5∓0.2) nm/sec. The thickness of the films was around (300∓10) nm, and the thin films were annealed at (100, 200 and 300)°C. The structural, morphology, and optical properties of Indium selenide thin films were studied using X-ray diffraction, Scanning Electron Microscope and UV–Visible spectrometry respectively. X-ray diffraction analyses showed that the as deposited thin films have amorphous structures. At annealing temperature of 100°C and 200°C, the films show enhanced crystalline nature, but at 300°C the film shows a polycrystalline structure with Rhombohedral phas</p> ... Show More
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Publication Date
Fri Sep 21 2018
Journal Name
Materials Research Express
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

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