Preferred Language
Articles
/
yxYoFIcBVTCNdQwCijQn
Geometries, electronic properties and stability of molybdenum and tungsten nitrides low-index surfaces
...Show More Authors

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.

Scopus Clarivate Crossref
View Publication
Publication Date
Fri Jul 01 2011
Journal Name
Materials Chemistry And Physics
Gadolinium substitution and sintering temperature dependent electronic properties of Li–Ni ferrite
...Show More Authors

View Publication
Scopus (60)
Crossref (58)
Scopus Clarivate Crossref
Publication Date
Sun Dec 01 2019
Journal Name
Al-khwarizmi Engineering Journal
Modeling of Bending Properties of Stainless Steel 304 Sheets Welded by Tungsten Inert Gas Welding Process
...Show More Authors

In this research, the effects of both current and argon gas pressure on the bending properties of welded joints were studied. Using the possible ranges of welding gas pressures and currents, Tungsten inert gas welding (TIG) of stainless steel (304) sheet was used to obtain their influence on the maximum bending force of the (TIG) welded joints. Design of experiment (DOE) ‘version 10' was used to determine the design matrix of experiments depending on the used levels of the input factors. Response surface methodology (RSM) technique was used to obtain an empirical mathematical model for the maximum bending force as a function of welding parameters (Current and Argon gas pressure). Also, the analysis of variance (ANOVA) was used to verif

... Show More
View Publication Preview PDF
Crossref (3)
Crossref
Publication Date
Mon Feb 01 2021
Journal Name
Iop Conference Series: Materials Science And Engineering
Free-form geometries in contemporary architecture – dimensional rules of Folded, Blob and Formlessness architecture
...Show More Authors
Abstract<p>The style of Free-form Geometry (FFG) has emerged in contemporary architecture within the last three decades around the world through the progress of digital design tools and the development of constructive materials. FFG is considered as the hard efforts of several contemporary architects to release their products from familiar restrictions to discover new and unfamiliar styles under the perspective of innovation. Many contemporary architects seek to recognize their forms and facilitate dealing with according to specific dimensional rules. The main research problem is the lack of knowledge, in the field of architecture, in previous literature about the formation processes in achievin</p> ... Show More
View Publication
Publication Date
Tue Dec 01 2020
Journal Name
Iraqi Journal Of Physics
Wettability, Thermal Stability, and Antibacterial Properties of Polycaprolactone /ZnO Nanocomposites in Packaging
...Show More Authors

Polycaprolactone is one of the natural biodegradable polymers mainly used in bioplastics production for packaging, usually composed of non-toxic compounds and biodegradable. The aim was to examine the role of zinc oxide (ZnO) nanopowder on the,wettability , thermal and anti-bacterial effect nanocomposites.  Pure PCL and PCL-based bio- nanocomposites doped with various ratios of ZnO nanoparticles from 0% to 5wt% were prepared through the arrangement of throwing procedure.  The results show that wettability properties in relation to ideal PCL and that they were increasingly hydrophobic from 57º.8 to 69º.53 because add ZnO  nanocomposites,the thermal stability between 300 and 400 ° C makes them perfect for the application

... Show More
View Publication Preview PDF
Crossref (3)
Crossref
Publication Date
Fri Jun 30 2023
Journal Name
Iraqi Journal Of Science
Topology Molecular Indices Relationship of Electronic Properties of N-Alkanes and Branched Alkanes
...Show More Authors

    Eight electronic properties; HUMO, LUMO, HOMO-LUMO energy gap, dipole moment point-charge, dipole moment hybrid, molecular weight, heat of formation and zero-point energy of 60 normal and branched alkanes were examined using topology molecular indices. All the electronic properties were calculated using semi-empirical self-consistent molecular orbital theory. The relationship of electronic calculation properties with seven models of topology indices based on degree and/or distance were obtained in terms of their correlation, regression and principal component analysis. Most of the properties were well-modelled (r2 > 0.82) by topology molecular indices except the dipole moment point-charge and hybrid. The PCA resulted

... Show More
View Publication Preview PDF
Scopus Crossref
Publication Date
Thu Dec 30 2021
Journal Name
Iraqi Journal Of Science
Ab initio Study of the Electronic and Optical Properties of Stable Boron Sheet
...Show More Authors

    Utilizing first principles calculations within PW91 exchange-correlation method, we investigated a boron sheet that exhibits related electronic properties. The 2-dimensional boron sheet is flattened and has an atomic structure where the pair cores of every three ordered hexagons within the hexagonal network are loaded up by extra atoms, which saves the triangular lattice symmetry. The boron sheet takes possession of intrinsic metal properties and the electronic bands are comparable to the  bands of the graphene that are close to the Fermi level. The real and imaginary parts of the dielectric function show a metallic or semiconductor behaviour, depending on the electric field direction.

View Publication Preview PDF
Scopus (1)
Scopus Crossref
Publication Date
Sun Jul 09 2023
Journal Name
Journal Of Engineering
Effect of high and low density polyethylene on some mechanical properties of concrete
...Show More Authors

The increasing use of plastics in various aspects of modern life resulted in the availability of enormous amount of wastes, including a negative effect on the environment and humans. So it is necessary to find solutions to deal with these wastes and ensure to use them as solutions to use in concrete mix . In this research the production of concrete containing high and low density polyethylene has been used by (5, 10, 15)% as a replacement of part of the volume of sand, so as to obtain concrete good compressive strength as well as other benefits such as improved possibility of pumping concrete and reduce the loss of concrete for workability polymer is a material that is non-absorbable of water . It is also intended to dispose of these was

... Show More
View Publication Preview PDF
Crossref
Publication Date
Thu Feb 01 2024
Journal Name
Journal Of Engineering
Experimental Evaluation of Stability and Rheological Properties of Foam Cement for Oil Wells
...Show More Authors

Oilwell cementing operations are crucial for drilling and completion, preserving the well's productive life. However, weak and permeable formations pose a high risk of cement slurry loss, leading to failure. Lightweight cement, like foamed cement, is used to avoid these difficulties. This study is focused on creating a range of foamed slurry densities and examining the effect of gas concentration on their rheological properties. The foaming agent and foam stabilizer are tested, and the optimal concentration is determined to be 2% and 0.12%, respectively, by the weight of the cement.

Furthermore, the construction of samples of foam cement with different densities (0.8, 1.0, 1.2, 1.4, and 1.6) g/cc is performed to f

... Show More
View Publication Preview PDF
Crossref
Publication Date
Tue Oct 01 2019
Journal Name
Ceramics International
A first-principles study of the electronic, structural, and optical properties of CrN and Mo:CrN clusters
...Show More Authors

View Publication
Scopus (5)
Crossref (5)
Scopus Clarivate Crossref
Publication Date
Fri Jan 01 2021
Journal Name
Materials Today: Proceedings
Study of some electronic and spectroscopic properties of ZnO nanostructers by density functional theory
...Show More Authors

View Publication
Scopus (6)
Crossref (6)
Scopus Clarivate Crossref