This contribution provides an atomistic understanding into the impact of W, Nb, and Mo co-substitution at Hf-site of cubic HfO2 lattice to produce Hf1−xTMxO2 system at x = 25%. The calculations have been performed under the framework of density functional theory supported by Habbured parameter (DFT+U). Structural analysis demonstrates that the recorded lattice constants is in good coherence with the previously published results. For the lattice parameters, contraction by 1.33% comparing with the host system has been reported. Furthermore, the doping effect of TM on the band gap leads to its reduction in the resulting Hf0.75TM0.25O2 configurations. The partial density of states (PDOS) indicate that hybridization through localized electroni

This contribution provides an atomistic understanding into the impact of W, Nb, and Mo co-substitution at Hf-site of cubic HfO2 lattice to produce Hf1−xTMxO2 system at x = 25%. The calculations have been performed under the framework of density functional theory supported by Habbured parameter (DFT+U). Structural analysis demonstrates that the recorded lattice constants is in good coherence with the previously published results. For the lattice parameters, contraction by 1.33% comparing with the host system has been reported. Furthermore, the doping effect of TM on the band gap leads to its reduction in the resulting Hf0.75TM0.25O2 configurations. The partial density of states (PDOS) indicate that hybridization through localized electroni

The study involved preparing a new compound by combining Schiff bases generated from compounds for antipyrine, including lanthanide ions (lanthanum, neodymium, erbium, gadolinium, and dysprosium). The preparation of the ligand from condensation reactions (4-antipyrinecarboxaldehyde with ethylene di-amine) at room temperature, and was characterization using spectroscopic and analytical studies ( FT-IR, UV-visible spectra, ¹H-NMR, mass spectrometry, (C.H.N.O), thermogravimetric analysis (TGA), in addition to the magnetic susceptibility and conductivity measurement of the synthesis complexes, among the results we obtained from the tests, we showed that the ligand behaves with the (triple Valence) lanthanide ions, the multidentate

The aim of this work is to produce samples from Iraqi raw materials like Husyniat Bauxite (raw and burnt) and to study the effect of some additives like white Doekhla kaolin clays and alumina on that material properties were using sodium silica as a binding material. Five mixtures were prepared from Bauxite (raw and burnt) and kaolin clays, with an additive of (40) ml from sodium silica and alumina of (2.5, 5, 7.5,10 wt %) percentage as a binding material. the size grading was through sieving. The formation of all specimens was conducted by a measured gradually semi-dry pressing method under a compression force of (10) Tons and humidity ratio ranging from (5-10) % from mixture weight. Drying all specimens was done and then they were burn

Density Functional Theory (DFT) with B3LYP hybrid exchange-correlation functional and 3-21G basis set and semi-empirical methods (PM3) were used to calculate the energies (total energy, binding energy (Eb), molecular orbital energy (EHOMO-ELUMO), heat of formation (?Hf)) and vibrational spectra for some Tellurium (IV) compounds containing cycloctadienyl group which can use as ligands with some transition metals or essential metals of periodic table at optimized geometrical structures.

Abstract

In the present work  the effect of bearing compliance on the performance of high speed misaligned journal bearing lined with a compliant PTFE liner lubricated with bubbly oil at high speeds has been studied. The effect of induced oil film temperature due to shearing effect has been implemented. Hydrodynamic effect of the complaint bearing and the influence of aerated oil have been examined by the classical thermohydrodynamic lubrication theory modified to include the effect of oil film turbulence and oil film temperature with suitable models for bubbly oil viscosity and density. The effect of liner elastic deformation has been implemented by using Winkler model. The effects of variable density and s

Background: Polymethyl methacrylate (PMMA) is the most commonly used material in denture fabrication. The material is far from ideal in fulfilling the mechanical requirements. Midline fracture; poor thermal conductivity and water sorption, are common problem in this material. The purpose of this study was to evaluate the effect of addition of surface treated Aluminum oxide nano fillers on some properties of heat cured (PMMA). Materials and methods: In addition to controlled group of heat cured PMMA the silanized (Al2O3) nanoparticles was added to PMMA powder by weight in three different percentages 1wt%, 2wt% and 3wt%, mixed by probe ultra-sonication machine. 200 specimens were constructed and divided into 5 groups according to the test (e