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 structural, optical properties of copper oxide thin films ( CuO) thin films which have been prepared by thermal oxidation with exist air once and oxygen another have been studied. Structural analysis results of Cu thin films demonstrate that the single phase of Cu with high a crystalline structure with a preferred orientation (111). X-ray diffraction results confirm the formation of pure (CuO) phase in both methods of preparation. The optical constant are investigated and calculated such as absorption coefficient, refractive index, extinction coefficient and the dielectric constants for the wavelengths in the range (300-1100) nm.
This research has presented a solution to the problem faced by alloys: the corrosion problem, by reducing corrosion and enhancing protection by using an inhibitor (Schiff base). The inhibitor (Schiff base) was synthesized by reacting of the substrates materials (4-dimethylaminobenzaldehyde and 4-aminoantipyrine). It was diagnosed by infrared technology IR, where the IR spectrum and through the visible beams proved that the Schiff base was well formed and with high purity. The corrosion behavior of carbon steel and stainless steel in a saline medium (artificial seawater 3.5%NaCl) before and after using the inhibitor at four temperatures: 20, 30, 40, and 50 C° was studied by using three electrodes potentiostat. The corrosion behavior was
... Show MoreThis research has presented a solution to the problem faced by alloys: the corrosion problem, by reducing corrosion and enhancing protection by using an inhibitor (Schiff base). The inhibitor (Schiff base) was synthesized by reacting of the substrates materials (4-dimethylaminobenzaldehyde and 4-aminoantipyrine). It was diagnosed by infrared technology IR, where the IR spectrum and through the visible beams proved that the Schiff base was well formed and with high purity. The corrosion behavior of carbon steel and stainless steel in a saline medium (artificial seawater 3.5%NaCl) before and after using the inhibitor at four temperatures: 20, 30, 40, and 50 C° was studied by using three electrodes potentiostat. The corrosion behavior
... Show MoreThis research has presented a solution to the problem faced by alloys: the corrosion problem, by reducing corrosion and enhancing protection by using an inhibitor (Schiff base). The inhibitor (Schiff base) was synthesized by reacting of the substrates materials (4-dimethylaminobenzaldehyde and 4-aminoantipyrine). It was diagnosed by infrared technology IR, where the IR spectrum and through the visible beams proved that the Schiff base was well formed and with high purity. The corrosion behavior of carbon steel and stainless steel in a saline medium (artificial seawater 3.5%NaCl) before and after using the inhibitor at four temperatures: 20, 30, 40, and 50 C° was studied by using thr
... Show MoreResilient polymeric materials such as silicone elastomers are currently used for maxillofacial prostheses construction but the strength of these materials and their clinical performance need to be optimized with the addition of reinforcing fillers. This study investigates the effect of zirconia nanopowder addition on tear strength, tensile strength, elongation at break, Shore A hardness, surface roughness and cytotoxicity of VST-50 maxillofacial silicone. Silicone base was mixed with different amounts (1%, 2% and 3%) of zirconia nanopowder using a vacuum mixer. Silicone without filler was used as control for comparison. Scanning Electron Microscopy and Atomic Force Microscopy were utilized to assess the efficiency of high-shear vacuum mixin
... Show MoreIt is shown that pure and 3% boron doped a-Si0.1Ge0.9:H and a-Si0.1Ge0.9:N thin films
could be prepared by flash evaporation processes. The hydrogenation and nitrogenation
are very successful in situ after depositing the films. The FT-IR analysis gave all the
known absorbing bonds of hydrogen and nitrogen with Si and Ge.
Our data showed a considerable effect of annealing temperature on the structural and
optical properties of the prepared films. The optical energy gap (Eopt.) of a-Si0.1Ge0.9
samples showed to have significant increase with annealing temperature (Ta) also the
refractive index and the real part of dielectric constant increases with Ta, however the
extinction coefficient and imaginary part of dielect
A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolut
... Show MoreA polycrystalline CdTefilms have been prepared by thermal evaporation technique on glass substrate at room temperature. The films thickness was about700±50 nm. Some of these films were annealed at 573 K for different duration times (60, 120 and 180 minutes), and other CdTe films followed by a layer of CdCl2 which has been deposited on them, and then the prepared CdTe films with CdCl2 layer have been annealed for the same conditions. The structures of CdTe films without and with CdCl2 layer have been investigated by X-ray diffraction. The as prepared and annealed films without and with CdCl2 layer were polycrystalline structure with preferred orientation at (111) plane. The better structural pr
... Show MoreNano-structural of vanadium pentoxide (V2O5) thin films were
deposited by chemical spray pyrolysis technique (CSPT). Nd and Ce
doped vanadium oxide films were prepared, adding Neodymium
chloride (NdCl3) and ceric sulfate (Ce(SO4)2) of 3% in separate
solution. These precursor solutions were used to deposit un-doped
V2O5 and doped with Nd and Ce films on the p-type Si (111) and
glass substrate at 250°C. The structural, optical and electrical
properties were investigated. The X-ray diffraction study revealed a
polycrystalline nature of the orthorhombic structure with the
preferred orientation of (010) with nano-grains. Atomic force
microscopy (AFM) was used to characterize the morphology of the
films. Un-do