Electronic and magnetic properties of V-doped anatase TiO2_{2} from first principles

We report a first-principles study on the geometric, electronic and magnetic properties of V-doped anatase TiO$_{2}$. The DFT+U (Hubbard coefficient) approach predicts semiconductor band structures for Ti$_{1-x}$V$_{x}$O$_{2}$ (x=6.25 and 12.5%), in good agreement with the poor conductivity of samples, while the standard calculation within generalized gradient approximation fails. Theoretical results show that V atoms tend to stay close and result in strong ferromagnetism through superexchange interactions. Oxygen vacancy induced magnetic polaron could produce long-range ferromagnetic interaction between largely separated magnetic impurities. The experimentally observed ferromagnetism in V-doped anatase TiO$_{2}$ at room temperature may originate from a combination of short-range superexchange coupling and long-range bound magnetic polaron percolation.Comment: 12 pages and 4 figures (to be appeared in PRB as a brief report

Development of high strength hot rolled strip steel products with bainitic microstructures

High strength, low alloy, hot rolled strip steels with yield stresses in the range 700 to 1300MPa are required for the Lifting and Excavating product sector. Improved combination of strength and toughness in these high strength steels is desired, requiring a detailed understanding of the relationship between microstructure and mechanical properties. In this work 12mm thick 700MPa yield stress strip steels with fully bainitic microstructures, with different compositions and/or processing conditions, have been studied. The microstructures of the steels were investigated with both optical microscopy and SEM. Micro-hardness and Charpy impact tests (at different temperatures) were carried out to investigate the mechanical properties, followed up with fracture surface analysis and unit crack path (UCP) analysis. Three types of bainitic microstructures were identified and quantified, including upper bainite, lower bainite and granular bainite. The fracture surface and UCP analysis indicating that granular bainite is detrimental to toughness, but cannot necessarily be avoided in the steels investigated; while the presence of a small amount of lower bainite (above 5%) was found to improve the impact toughness significantly. Continuous cooling transformation (CCT) diagrams for steels with different compositions were produced, which allowed investigation of the phase transformation behaviour and selection of optimum chemical composition/coiling temperature for improved properties. The effects of alloying elements (B, Mo and V) on the transformation behaviour have been confirmed through the experiments. An optimised combination of alloying and coiling temperature has been proposed and validated via investigating plant trial products with similar alloying and processing parameters

Southern Control of Interhemispheric Synergy on Glacial Marine Carbon Sequestration

Among mechanisms accounting for atmospheric pCO2 drawdown during glacial periods, processes operating in the North Atlantic (NA) and Southern Ocean (SO) have been proposed to be critical. Their individual and synergic effects during a course of glaciation, however, remain enigmatic. We conducted simulations to examine these effects at idealized glacial stages. Under early-glacial-like conditions, cooling in the SO can trigger an initial pCO2 drawdown, while the associated sea ice expansion has little impact on air-sea gas exchange. Under later glacial-like conditions, further cooling in the NA enhances ocean carbon uptake due to a stronger solubility pump, and the SO-induced stronger deep stratification prevents carbon exchange between the deep and upper ocean. Meanwhile, strengthened dust deposition increases the SO contribution to the global biological pump, and CO2 outgassing is suppressed by fully extended sea ice cover. More carbon is then stored in the deep Pacific acting as a passive reservoir

Fingerprinting Sediment Transport in River-Dominated Margins Using Combined Mineral Magnetic and Radionuclide Methods

Both magnetic properties and radionuclides are widely used to trace sediment transport in aquatic environments; however, these methods have not been used in combination. In this study, the East China Sea (ECS), a typical river-dominated margin, was chosen to demonstrate the advantages of combining these two methods to track sediment movements on a seasonal to annual timescale. The ratios between saturation isothermal remnant magnetization and anhysteretic remnant magnetization (χARM/SIRM) and 7Be/210Pbex activity ratios as well as mass balance of 7Be provide information on the seasonal transport of sediment from the Changjiang Estuary to the neighboring shelf. Both 210Pb budget and SIRM distribution in the inner shelf of the ECS show that a small fraction (at most 14% of annual Changjiang sediment discharge) of particles could be transported offshore. Most of 7Be activities in inner shelf sediments of the ECS were below detection limit due to relatively lower residence times and dilution by the older sediment. The observation that radionuclide activities exhibit a better correlation with χARM/SIRM ratios than with grain size suggests that iron oxides are the primary carriers of 7Be, 210Pb, and 234Th. The absorption of radionuclides onto magnetic minerals further reinforces the reliability of this combined approach in tracing sediment transport. Our study indicates that radionuclides, with different half-lives, can be utilized for quantifying sediment dynamics, whereas magnetic properties can yield more detailed information on sediment transport directions. The combined analysis of magnetic parameters and radionuclides offers a better understanding of sediment transport in river-dominated areas

Encapsulation kinetics and dynamics of carbon monoxide in clathrate hydrate.

Carbon monoxide clathrate hydrate is a potentially important constituent in the solar system. In contrast to the well-established relation between the size of gaseous molecule and hydrate structure, previous work showed that carbon monoxide molecules preferentially form structure-I rather than structure-II gas hydrate. Resolving this discrepancy is fundamentally important to understanding clathrate formation, structure stabilization and the role the dipole moment/molecular polarizability plays in these processes. Here we report the synthesis of structure-II carbon monoxide hydrate under moderate high-pressure/low-temperature conditions. We demonstrate that the relative stability between structure-I and structure-II hydrates is primarily determined by kinetically controlled cage filling and associated binding energies. Within hexakaidecahedral cage, molecular dynamic simulations of density distributions reveal eight low-energy wells forming a cubic geometry in favour of the occupancy of carbon monoxide molecules, suggesting that the carbon monoxide-water and carbon monoxide-carbon monoxide interactions with adjacent cages provide a significant source of stability for the structure-II clathrate framework

Experimental and Theoretical Charge Density Distribution in Pigment Yellow 101

The charge density distribution in 2,2'-Dihydroxy-1,1'-naphthalazine (Pigment Yellow 101; P.Y.101) has been determined using high-resolution X-ray diffraction and multipole refinement, along with density functional theory calculations. Topological analysis of the resulting densities highlights the localisation of single/double bonds in the central C=N-N=C moiety of the molecule in its ground state. The density in the N—N is examined in detail, where we show that very small differences between experiment and theory are amplified by use of the Laplacian of the density. Quantification of hydrogen bonds highlights the importance of the intramolecular N—H…O interaction, known to be vital for retention of fluorescence in the solid state, relative to the many but weak intermolecular contacts located. However, a popular method for deriving H-bond strengths from density data appears to struggle with the intramolecular N—H…O interaction. We also show that theoretical estimation of anisotropic displacements for hydrogen atoms brings little benefit overall, and degrades agreement with experiment for one intra-molecular contact.NH&MR

Optimization analysis of non-contact ultrasonic degradation system based on synchronous resonance of multiple modes

To solve the defects of low degradation efficiency and high cross-contamination risk in the conventional ultrasonic processor, a non-contact ultrasonic degradation system was developed. Through finite-element modal analysis, the natural frequencies of the first ten modes of the diaphragm with dome-shaped structure were found to have a ladder-like distribution, which provides a possibility to utilize the synchronous resonance of multiple modes. The effects of curvature radius, thickness and preload force on the synchronous resonance of multiple modes are studied using the control variate method, and then the structural parameters and the preload force are optimized. Based on these results, the diaphragm was manufactured, the experimental platform of the non-contact ultrasonic degradation was established, and its degradation efficiency was evaluated. The experimental results proved that the non-contact ultrasonic degradation system was able to effectively degrade Bacillus atrophaeus