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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
Sun Dec 01 2013
Journal Name
Al- Mustansiriyah Journal Science
Convex Approximation by q- Meyer-König-Zeller Durrmeyer Operators
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Publication Date
Tue Dec 06 2016
Journal Name
Chalcogenide Letters
THEORETICAL MODELING OF THE ELECTRONIC PROPERTIES CORE AND SURFACE OF CdSe1-xTex CHALCOGENIDE NANOCRYSTALS VIA DFT CALCULATION
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Publication Date
Fri Jul 05 2024
Journal Name
Pakistan Journal Of Life And Social Sciences (pjlss)
Evaluation of the Gully Erosion Risks in the Mamran Basin within Sulaymaniyah Governorate using GIS & RS
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Publication Date
Fri Sep 09 2022
Journal Name
Journal Of Ovonic Research
Effect of dopant of aluminum on the structural and optical properties of NiTsPc thin films
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The (NiTsPc) thin films operating by vacuum evaporation technique are high recital and good desirable for number of applications, were dumped on glass substrates at room temperature with (200±20nm) thickness and doped with Al at different percentage (0.01,0.03) besides annealing the sample with 200˚C for 1 hours . The stimuluses of aluminum dopant percentage on characterization of the dropped (Ni Ts Pc) thin films were studied through X-ray diffraction in addition from the attained results, were all the films have polycrystalline in nature, as well the fallouts of XRD aimed at film illustrations polycrystalline, depending on the Al ratio doping, the results, SEM exposed the surface is regularly homogeneous. Utilizing first-ideolog

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Publication Date
Sat Jan 01 2022
Journal Name
Journal Of Ovonic Research
Effect of dopant of aluminum on the structural and optical properties of NiTsPc thin films
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Publication Date
Wed Jul 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Calculating the Vertical Displacement using the Method of Least Squares Adjustment and 3D Objects Fitting
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Abstract<p>In this research, the Iraqi flagpole at Baghdad University, which is the longest in Baghdad, with a height of 75m, was monitored. According to the importance of this structure, the calculation of the displacement (vertical deviation) in the structure was monitored using the Total Station device, where several observations were taken at different times for two years the monitoring started from November 2016 until May 2017, at a rate of four observations for one year. The observation was processed using the least square method, and the fitting of circles, and then the data was processed. The deviation was calculated using the Matlab program to calculate the values of corrections, where </p> ... Show More
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Publication Date
Sun Jun 01 2025
Journal Name
Chemical Physics Impact
Enhancing ionic conductivity, mechanical stability and electrochemical properties simultaneously by integrating POSS-PEG13.3 hybrid nanoparticles into PEO-NaClO4 solid polymer electrolytes
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The increasing global energy demand and environmental concerns necessitate the development of sustainable energy storage solutions. Sodium-ion batteries have emerged as a promising alternative to lithium-ion batteries due to the abundance and low cost of sodium. This study investigates the impact of incorporating hybrid nanoparticles, specifically polyhedral oligomeric silsesquioxane- poly(ethylene glycol) (POSS-PEG(13.3)), on the performance of polyethylene oxide (PEO)- sodium perchlorate (NaClO4) based solid polymer electrolytes (SPEs). The results demonstrate that the incorporation of POSS-PEG(13.3) effectively disrupts the crystallinity of the PEO matrix, as confirmed by X-ray diffraction and differential scanning calorimetry analyses.

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Publication Date
Sat Dec 20 2014
Journal Name
International Journal Of Current Engineering And Technology
The Effect of Sb Dopant and Annealing Temperature on the Structural and Optical Properties of GeSe Thin Films
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The pure and Sb doped GeSe thin films have been prepared by thermal flash evaporation technique. Both the structural and optical measurement were carried out for as deposited and annealed films at different annealing temperatures.XRD spectra revealed that the all films have one significant broad amorphous peak except for pure GeSe thin film which annealed at 573 K, it has sharp peak belong to orthorhombic structure nearly at 2θ=33o . The results of the optical studies showed that the optical transition is direct and indirect allowed. The energy gap in general increased with increasing annealing temperature and decreased with increase the ratio of Sb dopant. The optical parameters such as refractive index, extinction coefficient and r

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Publication Date
Sun Jan 12 2014
Journal Name
International Journal Of Current Engineering And Technology
The Effect of Sb Dopant and Annealing Temperature on the Structural and Optical Properties of GeSe Thin Films
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The pure and Sb doped GeSe thin films have been prepared by thermal flash evaporation technique. Both the structural and optical measurement were carried out for as deposited and annealed films at different annealing temperatures.XRD spectra revealed that the all films have one significant broad amorphous peak except for pure GeSe thin film which annealed at 573 K, it has sharp peak belong to orthorhombic structure nearly at 2θ=33o. The results of the optical studies showed that the optical transition is direct and indirect allowed. The energy gap in general increased with increasing annealing temperature and decreased with increase the ratio of Sb dopant. The optical parameters such as refractive index, extinction coefficient and real and

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Publication Date
Tue Jan 08 2019
Journal Name
Iraqi Journal Of Physics
Effect of annealing and chemical treatment on structural and optical properties of CuPcTs/PEDOT:PSS (BHJ Blend) thin films
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In this work, The effect of annealing treatment at different temperatures (373, 423 and 473) K and chemical treatment with talwen at different immersion time (40, 60 and 80) min on structural and optical properties of the bulk heterojunction (BHJ) blend copper phthalocyanine tetrasulfonic acid tetrasodium salt/poly dioxyethylenethienylene doped with polystyrenesulphonic acid (CuPcTs/PEDOT:PSS) thin films were investigated. The films were fabricated using spin coating technique. X-ray diffraction (XRD) measurements displayed only one peak at 2θ =4.5o corresponding to (001) direction which has dhkl larger than for standard CuPcTs. The dhkl increase then decrease with increasing annealing temperature and
the time of chemical treatment w

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