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Thermo-elastic and optical properties of molybdenum nitride
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This contribution aims to investigate volume-dependent thermal and mechanical properties of the two most studied phases of molybdenum nitride (c-MoN and h-MoN) by means of the quasi-harmonic approximation approach (QHA) via first-principles calculations up to their melting point and a pressure of 12 GPa. Lattice constants, band gaps, and bulk modulus at 0 K match corresponding experimental measurements well. Calculated Bader’s charges indicate that Mo–N bonds exhibit a more ionic nature in the cubic MoN phase. Based on estimated Gibbs free energies, the cubic phase presents thermodynamic stability higher than that detected for hexagonl, with no phase transition observed in the selected T–P conditions as detected experimentally. The elastic stiffness coefficients of MoN in hexagonal structure revealed that it is stable elastically; in contrast to the cubic structure. The temperature dependence on the bulk modulus is more profound on the dense cubic phase than on the hexagonal phase. Overall, the two considered structures of molybdenum nitride display very minimal harmonic effects, evidenced by the slight variation of thermal and mechanical properties with the increase of pressure and temperature. The optical conductivity of both phases near a zero photon energy coincides well with their metallic character inferred by their corresponding DOS curves. It is expected that the thermo-elastic properties of saturated molybdenum nitrides reported in this study will aid in the continuous pursuit to enhance their catalytic and mechanical utilizations.

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Publication Date
Mon Aug 01 2022
Journal Name
Inorganic Chemistry Communications
Study to molecular insight into the role of aluminum nitride nanotubes on to deliver of 5-Fluorouracil (5FU) drug in smart drug delivery
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The adsorption process of 5-Fluorouracil (5FU) drugs on Aluminum nitride nanotubes surface (AlNNTs) have been evaluated through density functional theory (DFT). The DFT results show that the interaction of AlNNTs with the F atoms of 5FU drugs is strong due to the fact that the amount of adsorption energy was about − 29.65 kcal.mol−1. Conversely, the interaction of the 5FU through O atoms with the AlNNTs was weaker due to the lower value of adsorption energy. Also, based on the values of Gibbs free energy, the 5FU adsorption on the surfaces of AlNNTs was spontaneous. In addition, based on natural bond orbital (NBO) analysis, the direction of charge transfer was from fluorine’s σ orbitals of the drug to nitrogen’s and aluminum’s n*

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Publication Date
Wed Dec 01 2010
Journal Name
Iraqi Journal Of Physics
Elastic magnetic electron scattering form factor in Ca-41 (M3Y fitting parameters consideration)
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Elastic magnetic electron scattering form factors in Ca-41 have been investigated. 1f7/2 subshell has been adopted as a model space with one neutron, and Millinar, Baymann and Zamick 1f7/2 model space effective interaction (F7MBZ) has been used as a model space effective interaction to generate the model space vectors for the M1, M3, M5, M7, and total form factors. Discarded space (core and higher configuration orbits) have been included through the first order perturbation theory to couple the partice-hole pair of excitation with 2ћω excitation energy in the calculation of the form factors and regarding the realistic interaction density dependence M3Y as a core polarization interaction with five sets of modern fitting parameters. Fina

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Publication Date
Sun Jan 01 2023
Journal Name
Aip Conference Proceedings
The optical properties of mawsonite Cu6Fe2SNS8 [CFTS] thin films effected by red laser irradiation deposited via semi-computerized spray pyrolysis technique
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Publication Date
Sat Dec 02 2017
Journal Name
Al-khwarizmi Engineering Journal
e Timoshenko Three-Beams Technique To Estimate The Main Elastic Moduli Of Orthotropic Homogeneous Materials
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 A New developed technique to estimate the necessary six elastic constants of homogeneous laminate of special orthotropic properties are presented in this paper for the first time. The new approach utilizes the elasto-static deflection behavior of composite cantilever beam employing the famous theory of Timoshenko. Three extracted strips of the composite plate are tested for measuring the bending deflection at two locations. Each strip is associated to a preferred principal axis and the deflection is measured in two orthogonal planes of the beam domain. A total of five trails of testing is accomplished and the numerical results of the stiffness coefficients are evaluated correctly under the contribution of the macromechanic

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Publication Date
Sun Mar 06 2011
Journal Name
Baghdad Science Journal
Studying of the optical properties of poly (vinyl alcohol) films using Aluminum sulphate as additive by measuring allowed direct transition energy gap
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The change in the optical band gap and optical activation energy have been investigated for pure Poly (vinyl alcohol)and Poly (vinyl alcohol) doped with Aluminum sulphate to proper films from their optical absorption spectra. The absorption spectra were measured in the wave range from (200-700) nm at temperature range (25-140) 0C. The optical band gap (Eg) for allowed direct transition decrease with increase the concentration of Aluminum sulphate. The optical activation energy for allowed direct transition band gap was evaluated using Urbach- edges method. It was found that ?E increases with increasing the concentration of Al2 (SO4)3 and decreases when temperature increases.

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Publication Date
Sun May 01 2022
Journal Name
Optical Fiber Technology
Optical fiber sensor network integrating SAC-OCDMA and cladding modified optical fiber sensors coated with nanomaterial
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Publication Date
Thu Aug 01 2024
Journal Name
Materials Science In Semiconductor Processing
Enhancing charge transfer in 0D/2D cobalt sulfide/boron-doped graphitic carbon nitride heterojunction photocatalyst for degradation of organic pollutants under LED illumination
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Semiconductor-based photocatalytic processes are widely applied as ecofriendly technology for degrading organic pollutants. Establishing photocatalytic heterojunctions with Z-type photocarriers transfer pathways is projected to be a superb strategy to enhance photocatalytic behavior. In this paper, novel and stable (0D/2D) heterojunctions of CoS-embedded boron-doped g-C3N4 (CoS/BCN) with a high rate of charges transfer/separation were assembled for degradation of malachite green dye (MG). The CoS/BCN photocatalyst achieves a photodegradation efficiency of 96.9 % within 1 h of LED illumination, which is 2.5 and 1.4-fold enhancement compared with bare g-C3N4 and BCN, respectively. Besides, the results of species-trapping trials exhibited that

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Publication Date
Wed Sep 01 2021
Journal Name
Iraqi Journal Of Physics
Matter Density Distributions, Root-mean Square Radii and Elastic Electron Scattering Form Factors of Some Exotic Nuclei (17B, 11Li, 8He)
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The two-neutron halo-nuclei (17B, 11Li, 8He) was investigated using a two-body nucleon density distribution (2BNDD) with two frequency shell model (TFSM). The structure of valence two-neutron of 17B  nucleus in a pure (1d5/2) state and in a pure (1p1/2) state for  11L and 8He nuclei. For our tested nucleus, an efficient (2BNDD's) operator for point nucleon system folded with two-body correlation operator's functions was used to investigate nuclear matter density distributions, root-mean square (rms) radii, and elastic electron scattering form factors. In the nucleon-nucleon forces the correlation took account of

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Publication Date
Mon Apr 08 2024
Journal Name
Optical And Quantum Electronics
5G passive optical network employing all optical-OFDM_Hybrid SSMF/FSO
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In this paper, a new 5G Passive Optical Network (5G-PON) employing all-optical orthogonal frequency division multiplexing (AO-OFDM) is proposed in hybrid bidirectional standard single mode fiber (SSMF)/free space optical (FSO). Additionally, an optical frequency generator (OFG) source is utilized. The proposed model is simulated using VPI photonics software. Analytical modeling and simulations have been conducted for a new approach to generate OFG by cascaded two-frequency modulators and one electro-absorption modulator. A sinusoidal RF signal source is utilized to drive all these modulators. The results reveal that 64 optical multiplexed carriers with a frequency spacing of 30 GHz are generated. These optical carriers have power variations

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Publication Date
Tue Dec 01 2009
Journal Name
Iraqi Journal Of Physics
Simulation of an ion Optical Transport and Focusing System
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A simulated ion/electron optical transport and focusing system has been put forward to
be mounted on high voltage transmission electron microscope for in situ investigations.
The suggested system consists of three axially symmetric electrostatic lenses namely an
einzel lens, an accelerating immersion lens, and a decelerating immersion lens, in addition
to an electrostatic quadrupole doublet lens placed on the image side. The electrodes
profile of these lenses is determined from the proposed axial field distributions. The
optical properties of the whole system have been computed together with the trajectory of
the accelerated charged-particles beam along the optical axis of the system. The computed
dimensions of th

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