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.
The effect of D phase polyamide (PA6)on the rheological properties, Young Modulus and the thermal expansion coefficient of two blends groups (bitumen-polyamide) were tested. The first group was for bitumen-PA6 blends and the second group for bitumen blended with polymer resulted from the crystallization of PA6-formic acid solution in water(PAFW).The obtained results proved that adding both types of polyamide has led to a rise in toughness and softening point temperature while the penetration Index approached -3 after adding the polyamide. So, all these changes make bitumen-polyamide blends more suitable for use in hot climate regions. The blends properties were explained according to the reaction that takes place between the polyamide and
... 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
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Metal (II) complexes of Co, Ni, Cu and Zn with cefdinir C14H13N5O5S2 derivative (L) were synthesized and identification by elemental analysis CHNS Uv-Vis, FTIR, TGA, metal analysis AA, magnetic susceptibility and conduct metric measurement. by analysis the ligand behaves as a bidentate. For the cobalt complex, Tetrahedral geometry shape was suggested, while other complexes that have nickel, copper and zinc ions were proposed as octahedral geometry shape. The experimental method was studied for prevention of corrosion carbon steel in 3.5% NaCl by using a novel Cefdinir derivations drugs. The results showed that metal complex was a strong corro
... Show MoreDue to the numerous motor and performance skills required of female students in futsal refereeing during college lessons, along with the constant need to reposition themselves and move within the playing field, continuous monitoring and repetition are essential to minimize potential errors during performance. These errors may arise from failing to assume the correct position or delays in signalling officiating gestures. Addressing this issue necessitated the implementation of an electronic program and supplementary tools—such as electronic games, scientific posters illustrating officiating signals, and other instructional aids—since these serve as guiding tools that direct individuals toward correct performance by distinguishing
... Show MoreAn experimental study was conducted with low cost natural waste adsorbent materials, barley husks and eggshells, for the removal of Levofloxacine (LEVX) antibacterial from synthetic waste water. Batch sorption tests were conducted to study their isothermal adsorption capacity and compared with conventional activated carbon which were, activated carbon > barley husks > eggshells with removal efficiencies 74, 71 and 42 % with adsorbents doses of 5, 5 and 50 g/L of activated carbon, barley husks, and eggshells respectively. The equilibrium sorption isotherms had been analyzed by Langmuir, Freundlich, and Sips models, and their parameters were evaluated. The experimental data were correlated well with the Langmuir model which gives the
... Show MoreObjective: The present study investigates whether the exposure to low-power diode laser induces denaturation in red blood cell (RBC) membrane protein composition, and determines the irradiation time for when denaturation of membrane protein process begins. Background: A low-energy laser has been used extensively in medical applications. Several studies indicated significant positive effects of laser therapy on biological systems. In contrast, other studies reported that laser induced unwanted changes in cell structure and biological systems. The present work studied the effect of irradiation time of low-power diode laser on the structure of membrane proteins of human RBCs. Materials and methods: The RBC suspension was divided into five equa
... Show MoreThe present study addresses adopting the organic and nutritious materials in dairy wastewater as media for cultivation of microalgae, which represent an important source of renewable energy. This study was carried out through cultivation of three types of microalgae; Chlorella sp., Synechococcus, and Anabaena. The results shows the success the cultivation of the Synechococcus and Chlorella Sp, while the Anabaena microalgae were in low-growth level. The highest growth was in the Synechococcus farm, followed by Chlorella and Anabaena. However, the growth of Synechococcus required 10 days to achieve this increase that re
... Show MoreSemi-empirical methods were applied for calculating the vibration frequencies and IR absorption intensities for normal coordinates of the {mono (C56H28), di (C84H28), tri (C112H28) and tetra (C140H28)} -rings layer for (7,7) armchair single wall carbon nanotube at their equilibrium geometries which were all found to have D7d symmetry point group.
Assignment of the modes of vibration (3N-6) was done depending on the pictures of their modes by applying (Gaussian 03) program. Comparison of the vibration frequencies of (mono, di, tri and tetra) rings layer which are active in IR, and inactive in Ramman spectra. For C-H stretching vibrat
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