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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
Sun Apr 20 2025
Journal Name
Ihjpas
Synthesis, Characterization, and Study of Liquid Crystals Properties of New Five Heterocyclic Compounds
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Heterocyclic compounds are employed in many applications, and numerous researchers have created liquid crystals by adding heterocyclic to the structures of these molecules. This work includes the synthesis and characterization of new compounds that contain 5H-thiazolo [4,3-b][1,3,4] thiadiazol united in multiple steps, starting with the synthesis of the aldehyde compound [I] by reaction chloro ethyl acetate with 4-hydroxybenzaldehyde in the presence of ethanol and potassium carbonate, followed by reactions with thiosemicarbazide, mercapto acetic acid in sulphuric acid to produce compound [II] then reflux compound [II] with hydrazine hydrate to product compound [III], after that reaction the later compound with nalkoxybenzaldehyde [IV]n and

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Publication Date
Sat Nov 08 2025
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Effect of Temperature and Frequency on the Dielectric Properties of PVC/MnCl2 Composite
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Publication Date
Sat Oct 01 2016
Journal Name
Journal Of The College Of Basic Education
Some Thermodynmic Properties of binary Mixtures of Alcohol isomers and Sulfolane at 298.15K
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The refractive indices, nD densities 𝜌, and viscosities  of binary mixtures of sulfolane + n -butanol + sec- butanol + iso- butanol + tert – butanol + n-propanol and iso- propanol were measured at 298.15K. Form experimental data, excess molar volum VE , excess molar refractivity ∆nD, excess molar viscosity  E and excess molar Gibbs free energy of activation of viscous flow G *E were calculated. From n-propanol – sulfolane and iso- propanol sulfolane mixtures showed negative ∆nD, n-butanol – sulfolane, sec-butanal – sulfolane, iso-butanol – sulfolane and tert- butanol sulfolane , nD was positive over the whole mole fraction rang , while VE ,  E and G *E show a negative deviation. The

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Publication Date
Sun Feb 03 2019
Journal Name
Iraqi Journal Of Physics
Effect of CuI concentration on structural and optical properties of PVA: CuI nanocomposites
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The nanocomposite on the base of synthesis Copper iodide
nanoparticles and polyvinyl alcohol (PVA/CuI) with different
concentration of CuI were obtained using casting technique.
PVA/CuI polymer composite samples have been prepared and
subjected to characterizations using FTIR spectroscopy, The FTIR
spectral analysis shows remarkable variation of the absorption peak
positions with increasing CuI concentration. The obtained results by
X-ray diffraction indicated the formation of cubic CuI particles. The
effects of CuI concentrations on the optical properties of the PVA
films were studied in the region of wavelength, (190-1100) nm.
From the derivation of Tauc's relation it was found that the direct
allowed t

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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
Synthesis and some of the electrical properties of the polymer Mosul poly Berrol
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Thin films were prepared from poly Berrol way Ketrrukemaaih pole of platinum concentrations both Albaarol and salt in the electrolytic Alastontrel using positive effort of 7 volts on the pole and the electrical wiring of the membrane record

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Publication Date
Mon Dec 02 2024
Journal Name
Engineering, Technology & Applied Science Research
Effect of Elevated Temperature on Microstructure and Mechanical Properties of Hot-Rolled Steel
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The mechanical properties and microstructure of hot-rolled steel are critical in determining its performance in industrial applications, particularly when exposed to elevated temperatures. This study examines the effects of varying temperatures and soaking times on these properties through a series of controlled experiments. The primary objective was to optimize the key response parameters, including tensile strength, yield strength, and elongation, by analyzing the influence of temperature and time. A full factorial design approach was used, applying the desirability function theory to explore all possible combinations and identify optimal processing conditions. The experimental results showed that the soaking time played a critica

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Publication Date
Sat Aug 30 2025
Journal Name
Iraqi Journal Of Science
Synthesis, characterization and Study of the physical properties of some new silicone polymers
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This study involves the synthesis of a new class of silicon polymers, designated as P1-P7, derived from dichlorodimethylsilane (DCDMS) in combination with various organic compounds (Schiff bases prepared from different amines and appropriate aldehydes or ketones) [I-V] through condensation polymerization. The structures of all monomers and polymers were characterization by FTIR and 1HNMR spectroscopy (for some polymers). The results of thermogravimetric analysis (TGA) and differential scanning calorimetry DSC test show stable thermal behaviour. Polymers with a higher concentration of aromatic rings in their repeating structural units exhibited a higher temperature for weight loss, indicating increased thermal stability. Thermal meas

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Publication Date
Mon Jun 19 2023
Journal Name
Journal Of Engineering
Some Properties of Superplasticized and Retarding Concrete Under Effect of Accelerated Curing Methods
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In recent decades, tremendous success has been achieved in the advancement of chemical admixtures for Portland cement concrete. Most efforts have concentrated on improving the properties of concrete and studying the factors that influence on these properties. Since the compressive strength is considered a valuable property and is invariably a vital element of the structural design, especially high early strength development which can be provide more benefits in concrete production, such as reducing construction time and labor and saving the formwork and energy. As a matter of fact, it is influenced as a most properties of concrete by several factors including water-cement ratio, cement type and curing methods employed.
Because of acce

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Publication Date
Fri Oct 01 2010
Journal Name
Iraqi Journal Of Physics
Effect of Hg on superconducting and microstructure properties of l2-xHgxSr2Ca2Cu3O10+δ systems
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Bulk polycrystalline samples have been prepared by the two-step solid state reaction process. It has been observed that as grown Tl2-xHgxSr2Ca2Cu3O10+δ (with x = 0, 0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.8, 1) corresponds to the 2223 phase. It has been found that Tc varies with Hg content .The optimum Tc is about 120K for the composition Tl1.6Hg0.4Sr2Ca2Cu3O10+δ.The microstructure for Tl1.6Hg0.4Sr2Ca2Cu3O10+δ observed to be most dense and this phase exhibits the highest stability.

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Publication Date
Tue Sep 01 2015
Journal Name
Journal Of Engineering
Impact of Aggregate Gradation and Filler Type on Marshall Properties of Asphalt Concrete
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As asphalt concrete wearing course (ACWC) is the top layer in the pavement structure, the material should be able to sustain stresses caused by direct traffic loading. The objective of this study is to evaluate the influence of aggregate gradation and mineral filler type on Marshall Properties.  A detailed laboratory study is carried out by preparing asphalt mixtures specimens using locally available materials including asphalt binder (40-50) penetration grade, two types of aggregate gradation representing SCRB and ROAD NOTE 31 specifications and two types of  mineral filler including limestone dust and coal fly ash. Four types of mixtures were prepared and tested. The first type included SCRB specification and

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