Structural and electronic properties of U2Ti: A first principles study

Using the state of the art first principles calculation, we report the structural, electronic, and thermodynamic properties of U₂Ti, U, and Ti. All calculations have been performed using a plane wave (PW) based pseudopotential method under the framework of spin polarized density functional theory. The electron-ion interaction and the exchange correlation energy are described using the projector-augmented wave (PAW) method and the generalized gradient approximation (GGA) scheme, respectively. The effect of the relativistic spin-orbit interaction on these properties has been investigated. The results are analyzed to obtain the structural parameters, lattice constants, bulk moduli, electronic specific heat, and the compound formation energy. On the basis of energetics, the formation energy (Δ_fH at 0 K) of U₂Ti compound is estimated to be −30.84 kJ/mol. A satisfactory agreement between the present investigation and available experimental data demonstrates the applicability of PW based PAW approach for such systems. Further, the nature of chemical bonding between U and Ti atoms in the U₂Ti is illustrated by comparing their electronic density of state spectrum.     

Generation of large flavor mixing from radiative corrections

We provide a model independent criterion which would guarantee a large flavor mixing of two quasidegenerate Majorana neutrinos at the low scale, irrespective of the mixing at the high scale. We also show that such a situation is realizable for a phenomenologically interesting range of parameters of the weak scale theory. We further claim that for a similar condition to be implementable for the three generation case, the CP parity of one of the neutrinos needs to be opposite to that of the others.     

Chemoselective oxidation of primary alcohols catalysed by Ce(III)-complex intercalated LDH using molecular oxygen at room temperature

Herein we describe the preparation of an efficient heterogeneous catalyst consisting of an anionic Ce(III)-complex immobilized Zn/Al-layered double hydroxide (LDH) and its use in the catalytic liquid phase oxidation of primary alcohols using molecular O(2) at room temperature. Various primary alcohols could be transformed to their corresponding aldehydes in good to excellent yields using the set of optimal conditions. The heterogeneous catalytic system can also be recovered and reused for several cycles without a significant loss of catalytic activity.     

Dynamic modelling of dissolved oxygen in the creeks of Sagar island,Hooghly–Matla estuarine system,West Bengal,India

Hooghly–Matla estuarine ecosystem is one of the largest estuarine ecosystems of the world. Sagar island is the largest delta in this estuarine complex. This island is criss-crossed by small and large creeks with mangrove vegetation and all are connected to the principal estuarine water. Decomposition of mangrove litter in soil is major source of inorganic nutrient to phytoplankton of the adjacent creeks. Deforestation of mangrove affects the primary production, which in turn reduces the availability of dissolved oxygen for the organisms residing in the estuary. Considering the importance of dissolved oxygen in various aspects of aquatic life, a dynamic model of dissolved oxygen at Sagar island of Hooghly–Matla estuarine complex with the help of single dimension differential equation is proposed in the present paper. Different physical, chemical and biological factors such as solar irradiance, temperature, salinity of water, particulate organic matter, re-aeration, wind velocity, phytoplankton and zooplankton, which control the fluctuation of dissolved oxygen, are included in the present model. Most of the parameter values are collected directly from the field surveys. The parameter values which are not able to collect from the field, obtained from literatures are calibrated. To make the model realistic it is properly validated with observed data and to know the statistical significance, chi square goodness fit test is performed. Field surveys are performed over two years. During calibration and validation, two sets of data (first year and second year data) are used. Chi-square values are 5.97 and 6.17 for first and second sets of data respectively (p < 0.05). Sensitivity analysis reveals that optimal light intensity is the most sensitive parameter for dissolved oxygen dynamics. Results also show that wind velocity, solar irradiation, salinity of water and temperature are important factors for controlling the dynamics of dissolved oxygen. Macrophytes have very little contribution to oxygen production in the creeks of Sagar island. Model reveals that low dissolved oxygen in the creek water is one of the causes of decline in fish population of the estuary.     

The defining role of interface crystallography in corrosion of a two-phase pearlitic steel

ABSTRACT

This study involved thermomechanically processed fine (few hundred nanometers of interlamellar spacing) pearlite wire rods of the different axial alignment of the pearlite colonies, and coarse (several micron interlamellar spacing) pearlite colonies. In the former, appropriate microstructural tailoring, and corresponding axial alignment, reduced the corrosion rate, in chloride solution, by nearly 6.4 times. In the coarse pearlite, on the other hand, dissolution and aqueous corrosion, influenced by microgalvanic coupling, was shown to be restricted to the ferrite side of the ferrite-cementite interface. The orientation relationship between ferrite and cementite determined localised corrosion. In summary, remarkable improvements in the resistance to galvanic corrosion were shown, in coarse two-phase pearlite, by enhancing the population of good-fit interfaces. Though the same observation was not possible, experimentally, in the fine pearlite colonies, the remarkable improvement in the corrosion resistance of aligned pearlite wire rods appears real and extremely reproducible.