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 increased applications of technology in the field of architecture, especially digital technology and aspects of automation, have made a major impact on various aspects of local architecture, especially the traditional ones. As these technologies have succeeded in integrating many technological applications in many traditional and heritage buildings and taking them to more complex uses. And included in it characteristics that were not contained, therefore the research problem was concentrated in the absence of a holistic view of the role of the aspects of automation as a technological and design effect and its mutual effects on traditional buildings (especially the traditional Bagh
In this work, thiadiazole derivatives were prepared by taking advantage of active sites in (2-amino-5-mercapto-1, 3, 4-thiadiazole) as a starting material base. The main heterocyclic compounds (1, 3, 4-thiadiazole, oxazole) etc, 2-amino-5-mercapto-1,3,4-thiadiazole compound (1) was prepared by cyclic closure of thiosemicarbazide compound with anhydrous sodium carbonate and carbon disulfide. Oxidation of (1) via hydrogen peroxide, to have (2) which was treated with chloro acetyl chloride to get (3). Preparation of thiazole ring (4) was from reacting of (3) with thiourea. Synthesis of diazonium salts (5) from compound (4) using sodium nitrite and HCl. Compound (5) reacted with different ester compounds to prepare a new azo compounds (6–8).C
... Show MoreThis investigation integrates experimental and numerical approaches to study a novel solar air heater aimed at achieving an efficient design for a solar collector suitable for drying applications under the meteorological conditions of Iraq. The importance of this investigation stems from the lack of optimal exploitation of solar energy reaching the solar collector, primarily attributable to elevated thermal losses despite numerous designs employed in such solar systems. Consequently, enhancing the thermal performance of solar collectors, particularly those employed in crop drying applications, stands as a crucial focal point for researchers within this domain. Two identical double-pass solar air heaters were designed and constructed for
... Show MoreObjective: This in vitro study is aimed to compare and evaluate the cyclic fatigue of four varying NiTi rotary instrumentation systems. Method: In this study, four types of rotary files were used in four groups (10 files for each group), namely, Group A: Wave One Gold; Group B: AF Blue R3; Group C: One Curve; Group D: F6 SkyTaper. These groups were evaluated by a cyclic fatigue apparatus to measure cyclic fatigue resistance within the artificial metallic simulating canal that has a 60 angle of curvature, the curvature radius was 5 mm, whereas the inner diameter of the canal was 1.5 mm. All the files were rotated in artificial canals until they fracture. The resistance to cyclic fatigue was determined by counting the number of cycles to frac
... Show MoreConjugated Linoleic Acid (CLA) is an essential polyunsaturated omega fatty acid that occurs naturally in vegetable oils. It also plays an important role in preserving meat for longer periods by preventing oxidation of other fats. Thus, it can be used in the production of functional foods with high biological value and low cholesterol levels by adding poultry diets. Objective: The aim of the present study was to evaluate the effect of adding CLA to broiler diets on production performance and fatty acid content in the meat. Methodology: One-day-old Ross-308 chicks were randomly distributed into four dietary treatment groups: control (0 g CLA kgG1 diet; A1), 0.5 g CLA kgG1 diet (A2), 0.75 g CLA kgG1 diet (A3) and 1 g CLA kgG1 diet (A4). Diets
... Show MoreThe present study deals with the websites of Iraqi political parties on the internet to identify the effectiveness in providing communicative applications that help audience to participate, express their opinions, their positions, and other aspects reflecting the extent of employing modern technological tools to allow opportunities for political, and democratic participation since the internet has become an effective tool for political communications of political parties. The research sample includes eight political parties. The research concludes that the Iraqi political parties do not employ interactive communication patterns to reflect their interests in communicating with the public, providing opportunities for their participation an
... Show MoreAngle of arrival (AOA) estimation for wideband signal becomes more necessary for modern communication systems like Global System for Mobile (GSM), satellite, military applications and spread spectrum (frequency hopping and direct sequence). Most of the researchers are focusing on how to cancel the effects of signal bandwidth on AOA estimation performance by using a transversal filter (tap delay line) (TDL). Most of the researchers were using two elements array antenna to study these effects. In this research, a general case of proposed (M) array elements is used. A transversal filter (TDL) in phase adaptive array antenna system is used to calculate the optimum number of taps required to compensate these effect. The propo
... Show MoreThe primary toxin class discovered in freshwater pufferfish is a category of neurotoxins called PSTs (Paralytic shellfish toxins) and pufferfish toxin has been observed to have biological, biochemical, and cytotoxic effects on cancer cell lines. Therefore, it is crucial to determine the cytotoxic activity, toxins present in the ovary of T. leiurus, and interaction between ligand (toxin compound) and receptors test. This study used the MTT method in the T47D cell lines, liquid chromatograph-tandem mass spectrometry (LC-MS/MS), and analysis of the molecular interaction using molecular docking. The ovary of T. leiurus had cytotoxicity on the T47D cell, having an IC50 value of 229.535 μg/ml, and generated a chroma
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