Related papers: Accommodation of Tin in Tetragonal ZrO2
The iron(III) center in ferroelectric PbTiO3 together with an oxygen vacancy forms a charged defect associate, oriented along the crystallographic c-axis. Its microscopic structure has been analyzed in detail comparing results from a…
Chemical nature of point defects, their segregation, cluster or complex formation in ZnO is an important area of investigation. In this report, 1.2 MeV Ar ion beam is used to incorporate defects in granular ZnO. Evolution of defective state…
Phase-formation of surface alloying by spinodal decomposition has been studied for the first time at an electrified interface. For this aim Zn was electrodeposited on Au(111) from the ionic liquid AlCl3-MBIC (58:42) containing 1 mM Zn(II)…
Layered tin monoxide (SnO) offers an exciting two-dimensional (2D) semiconducting system with great technological potential for next-generation electronics and photocatalytic applications. Using a combination of first-principles simulations…
Zirconium nitride (ZrN) is a refractory material with good mechanical and thermal properties. It is therefore a good candidate for hard surface treatment at high temperature. In this work, we report the growth and characterization of ZrN by…
The study of zinc oxide, within the homogeneous electron gas approximation, results in overhybridization of zinc $3d$ shell with oxygen $2p$ shell, a problem shown for most transition metal chalcogenides. This problem can be partially…
The microscopic mechanism leading to stabilization of cubic and tetragonal forms of zirconia (ZrO$_2$) is analyzed by means of a self-consistent tight-binding model. Using this model, energies and structures of zirconia containing different…
Ternary transition metal nitrides (TMNs) promise to significantly expand the material design space by opening new functionality and enhancing existing properties. However, most systems have only been investigated computationally and limited…
Conventional Oxide dispersion strengthened steels are characterized by thermally stable, high density of Y-Ti-O nanoclusters, which are responsible for their high creep strength. Ti plays a major role in obtaining a high density of…
We have used a full-potential linear muffin-tin orbital method to calculate the effects of oxygen impurities on the electronic structure of NiAl. Using the supercell method with a 16-atom supercell we have investigated the cases where an…
Boron and Silicon site occupancies of the T2 phase in the Cr-Si-B system were investigated experimentally and by first-principles electronic-structure calculations within the scope of the Density Functional Theory (DFT). A sample with…
Zirconolite, CaZrTi2O7, is a proposed ceramic for the use in disposal of highly active nuclear waste. Density functional theory (DFT) has been used, in conjunction with a random search technique, to identify the stable interstitial sites…
A variety of chromate-free conversion coatings are being actively investigated to improve the corrosion performance of light-weight alloys for aerospace and defense applications. Advancing conversion coating, however, requires an in-depth…
Zirconium alloys are used in the nuclear industry as structural materials, and can be subject to high strain rate loading conditions during forming and in the case of a reactor accident. In this context, the relationship between strain rate…
Using \textit{ab initio} calculation, we investigate systematically the structural and electronic properties of Ni$_{2}$Nb$_{1+x}$Sn$_{1-x}$ ($x$ = 0, 0.25, 0.50). Here, projector augmented wave approach (PAW) implemented in the Vienna…
This research has been conducted to characterize and validate the resistive heating as a synthesis method for zirconium oxides (ZrO$_2$). A wire of Zr has been oxidized to form a core shell structure, in which the core is the metal wire,…
When skyrmions representing nucleons are put on crystal lattice and compressed to simulate high density, there is a transition above the normal nuclear matter density $n_0$ from a matter consisting of skyrmions with integer baryon charge to…
Defect engineering offers an important route to property tuning of nanostructured coatings for advanced applications. Transition metal nitrides, such as CrN, are widely used for their mechanical resilience, but their nitrogen-rich analogue…
Phase selection in Ti-Zr-Hf-Al high-entropy alloys was investigated by in-situ high-energy X$-$ray diffraction, single-crystal X$-$ray diffraction, and density-functional theory based electronic-structure methods that address disorder and…
Doped lithium lanthanum zirconium oxide (LLZO) is a promising class of solid electrolytes for lithium-ion batteries due to their good electrochemical stability and compatibility with Li metal anodes. Ionic diffusivity in these ceramics is…