Related papers: Impact of oxygen ordering on titanium lattice para…
Charge ordering in the low-temperature triclinic structure of titanium oxide (Ti4O7) is investigated using the local density approximation (LDA)+U method. Although the total 3d charge separation is rather small, an orbital order parameter…
The effect of oxygen partial pressure during the pre-calcination step (high vacuum, air, nitrogen, and oxygen) on the crystal structure, microstructure, and electrical properties of Na0.5Bi0.465Sr0.02Eu0.005TiO3 oxide-ion-conducting…
We have examined the effects of 20 keV electron irradiation on [-Cu(1)-O(1)-]n chain oxygen arrangements in oxygen deficient but otherwise twin-free YBa2Cu3O6+x single crystals. Comparison of polarized Raman spectra of non-irradiated and…
Newly designed Li-ion battery cathode materials with high capacity and greater flexibility in chemical composition will be critical for the growing electric vehicles market. Cathode structures with cation disorder were once considered…
Atom probe tomography (APT), electron probe microanalysis (EPMA) and nanoindentation were used to characterise the oxygen-rich layer on an in-service jet engine compressor disc, manufactured from the titanium alloy TIMETAL 834. Oxygen…
Oxygen exchange at oxide/liquid and oxide/gas interfaces is important in technology and environmental studies, as it is closely linked to both catalytic activity and material degradation. The atomic-scale details are mostly unknown,…
Electronic, structural and thermodynamic properties of the equiatomic alloy TiZr are calculated within the electron density functional theory and the Debye-Gruneisen model. The calculated values of the lattice parameters a and c/a agree…
Of current importance for alloy design is controlling chemical ordering through processing routes to optimize an alloy's mechanical properties for a desired application. However, characterization of chemical ordering remains an ongoing…
Complex oxides are well known to develop oxygen ordering patterns with well defined periodicities, but their interplay with electronic correlations remains largely unexplored. Here, we report resonant and non-resonant x-ray diffraction data…
Commercially available gases contain residual impurities leading to a background oxygen partial pressure of typically several 10^{-6} bar, independent of temperature. This oxygen partial pressure is inappropriate for the growth of some…
There is a long-standing technological problem in which a stress dwell during cyclic loading at room temperature in Ti causes a significant fatigue life reduction. It is thought that localised time dependent plasticity in soft grains…
Resonant soft X-ray scattering was used to determine the presence of more subtle orderings not detected in standard structural analyses. By tuning to specific Co absorption edges, arrangements particular to the electronic states of those…
The phase diagram of oxygen is investigated for pressures from 50 to 130~GPa and temperatures up 1200 K using first principles theory. A metallic molecular structure with the $P6_3/mmc$ symmetry ($\eta^{'}$ phase) is determined to be…
Phase separation of sequence-disordered liquid crystalline polymers, a promising class of technological and biological relevance, is studied by field theory, and thermodynamic mechanisms responsible for orientational ordering observed in…
Increasing attention is being paid to $\alpha$$_2$ Ti$_3$(Al,Sn) precipitation from the $\alpha$ phase of titanium alloys owing to its effect on slip band formation, localisation and the implications for fatigue performance in jet engine…
Titanium is commonly added to nickel superalloys but has a well-documented detrimental effect on oxidation resistance. The present work constitutes the first atomistic-scale quantitative measurements of grain boundary and bulk compositions…
We present theoretical study of ordering phenomena in binary $C_{1-x}B_{x}$, $C_{1-x}N_{x}$ and ternary $B_{x}C_{1-x-y}N_{y}$ alloys forming two-dimensional, graphene-like systems. For calculating energy of big systems (20 000 atoms in the…
We present a thorough theoretical study of ordering phenomena in nitride ternary alloys GaInN, AlInN, and AlGaN. Using the Monte Carlo approach and energetics based on the Keating model we analyze the influence of various factors on…
Plasticity in zirconium alloys is mainly controlled by the interaction of 1/3 1210 screw dislocations with oxygen atoms in interstitial octahedral sites of the hexagonal close-packed lattice. This process is studied here using ab initio…
The impact of oxygen deficiency on physical properties of Na2/3CoO2-x has been investigated. From the combined thermogravimetric, magnetic susceptibility and synchrotron X-ray Laue diffraction studies, it is demonstrated that Na2/3CoO2…