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.
The Silver1Indium1Selenide (AgInSe2) (AIS) thin1films of (3001±20) nm thickness have been1prepared2from the compound alloys2using thermal evaporation2 technique onto the glass2substrate at room temperature, with a deposition rate2(3±0.1) nm2sec-1.
The2structural, optical and electrical3properties have been studied3at different annealing3temperatures (Ta=450, 550 and 650) K.
The amount3or (concentration) of the elements3(Ag, In, Se) in the prepared alloy3was verified using an
... Show MorePM3 semiempirical method and Density Functional Theory (DFT) calculations of the type (B3LYP) and a Gaussian basis set (6-311G) were carried out for fullerene C60 molecule with its construction units (5radialene, 1,2,3-trimethylene indan, and corannulene), to evaluate the geometrical structure (bond lengths, symmetry, and energetic such as heat of formation ΔH0f, total energy Etot., dipole moment μ, EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), energy gap ΔEHOMO-LUMO), the distribution of electron density and vibration frequencies, all at their equilibrium geometries. Assignment of the vibrations modes was done according to the movement of the atoms as a result of DFT calculatio
... Show MorePM3 semiempirical method and Density Functional Theory (DFT) calculations of the type (B3LYP) and a Gaussian basis set (6-311G) were carried out for fullerene C60 molecule with its construction units (5radialene, 1,2,3-trimethylene indan, and corannulene), to evaluate the geometrical structure (bond lengths, symmetry, and energetic such as heat of formation ΔH0f, total energy Etot., dipole moment μ, EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), energy gap ΔEHOMO-LUMO), the distribution of electron density and vibration frequencies, all at their equilibrium geometries. Assignment of the vibrations modes was done according to the movement of the atoms as a result of DFT calculatio
... Show MoreCdSe alloy has been prepared successfully from its high purity elements. Thin films of this alloy with different thicknesses (300,700)nm have been grown on glass substrates at room temperature under very low pressure (10-5)Torr with rate of deposition (1.7)nm/sec by thermal evaporation technique, after that these thin films have been heat treated under low pressure (10-2)Torr at (473,673)K for one hour. X-ray patterns showed that both CdSe alloy and thin films are polycrystalline and have the hexagonal structure with preferential orientation in the [100] and [002] direction respectively. The optical measurements indicated that CdSe thin films have allowed direct optical energy band gap, and it increases from (1.77- 1.84) eV and from
... Show MoreCdSe alloy has been prepared successfully from its high purity elements. Thin films of this alloy with different thicknesses (300,700)nm have been grown on glass substrates at room temperature under very low pressure (10-5)Torr with rate of deposition (1.7)nm/sec by thermal evaporation technique, after that these thin films have been heat treated under low pressure (10-2)Torr at (473,673)K for one hour. X-ray patterns showed that both CdSe alloy and thin films are polycrystalline and have the hexagonal structure with preferential orientation in the [100] and [002] direction respectively. The optical measurements indicated that CdSe thin films have allowed direct optical energy band gap, and it increases from (1.771.84) eV and from (1.6-1
... Show MoreNanoparticles of Pb1-xCdxS within the composition of 0≤x≤1 were prepared from the reaction of aqueous solution of cadmium acetate, lead acetate, thiourea, and NaOH by chemical co-precipitation. The prepared samples were characterized by UV-Vis spectroscopy(in the range 300-1100nm) to study the optical properties, AFM and SEM to check the surface morphology(Roughness average and shape) and the particle size. XRD technique was used to determine the crystalline structure, XRD technique was used to determine the purity of the phase and the crystalline structure, The crystalline size average of the nanoparticles have been found to be 20.7, 15.48, 11.9, 11.8, and 13.65 nm for PbS, Pb0.75Cd0.25S,
... Show MoreNeutron differential-elastic and inelastic scattering cross-sections of Yttrium-89 isotope were calculated at energies 8,10,12,14, and 17 MeV, at angles distributed between 20o and 180o in the center of mass frame. The obtained results data were interpreted using a spherical optical potential model and Eikonal approximation, to examine the effect of the first-order Eikonal correction on the effective potential. The real and imaginary parts of optical potential were calculated. It was found that the nominal imaginary potential increase monotonically while the effective imaginary one has a pronounced minimum around r = 6fm and then increases. The analysis of the relative energy of the projectile and reaction
... Show MoreFe, Co and Sb nanopowders were fruitfully prepared by electrical wire explosion method in Double distilled and de-ionized water (DDDW) media. The formation of iron, cobalt and antimony (FeCoSb) alloy nanopowder was monitored by X-ray diffraction. The x-ray diffraction pattern indicates that there are iron, cobalt and antimony peaks. Optical properties of this alloy nanoparticles were characterized by UV-Visible absorption spectra. The absorption peak position is shifted to the lower wavelengths when the current increases. That means the mean size of the nanoparticles controlled by changing the magnitude of the current. The surface morphological analysis is carried out by employing Scanning Electron Microscope (SEM). Particles with varies
... Show MoreBackground: The skull base and the hard palate contain many anatomical features that make them rich in information which are useful in sex differentiation; in addition to that they have the ability to resist the hardest environmental conditions that support them in making sex differentiation. Three dimensional computed tomographic techniques has important role in differentiation between sex since it offers images with very accurate data and details of all anatomical structures with high resolution. This study was made to study sex variations among Iraqi sample by craniometric linear measurements of the hard palate and the skull base using 3D reconstructed Computed Tomographic scan. Materials and methods: This study composed of 100 Iraqi su
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