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Because of their outstanding mechanical and chemical properties, transition metal nitrides are widely accepted materials in the protective coatings industry. This work aims at elucidating the origin of their exceptional properties. The study concentrates o ...
Polycrystalline zirconia (3Y-TZP grade) unreinforced and reinforced with multiwalled carbon nanotubes (CNTs) or silicon carbide whiskers (SiCw) or silicon carbide particles (SiCp) have been processed and studied by mechanical spectroscopy with complementar ...
Hafnium tetrachloride is one of the most commonly used precursors for atomic layer deposition of HfO2. According to the experimental result, chlorine residue is almost unavoidably incorporated during the deposition process. We performed first-principles ca ...
We discuss various decomposition schemes for analysing the dielectric constants of Zr silicates in terms of local properties. Such schemes serve the purpose of predicting the dielectric constants of amorphous alloys, when their system size precludes the po ...
Electronic band gaps and dielectric constants are obtained for amorphous hafnium silicates using first-principles methods. Models of amorphous (HfO2)(x)(SiO2)(1-x) for varying x are generated by ab initio molecular dynamics. The calculations show that the ...
Using density functional theory, we investigate the structural, vibrational, and dielectric properties of titanium oxides and silicates, which have attracted considerable attention in the framework of the quest for alternative high-K materials. For the oxi ...
From the neutronic viewpoint, the optimization of BWR core designs is strongly related to the accurate determination of flux variations inside and around fuel assemblies. These fluctuations, which are mainly due to the high heterogeneity of the fuel and mo ...
Surface nitriding of tetragonal zirconia (t-ZrO2) has been performed with the aim of combining the optical properties of zirconium nitride (ZrN) with the hardness and toughening properties of tetragonal zirconia. A high current d.c. arc plasma source has b ...
The reaction of [(dropSiO)Zr(CH(2)tBu)(3)] with H-2 at 150 degreesC leads to the hydrogenolysis of the zirconium-carbon bonds to form a very reactive hydride intermediate(s), which further reacts with the surrounding siloxane ligands present at the surface ...
Using density-functional theory, we investigate the structural, vibrational, and dielectric properties of Hf and Zr oxides and silicates which have drawn considerable attention as alternative high-kappa materials. For the silicates, we consider hafnon HfSi ...
