Graphene-nanocrystalline metal sulphide composites produced by a one-pot reaction starting from graphite oxide

Graphene-nanocrystalline metal sulphide composites were prepared by a one-pot reaction. A dispersion of graphite oxide layers in an aqueous solution of metal ions (Cd2+/Zn2+) was reacted with H2S gas, which acts as a sulphide source as well as a reducing agent, resulting in the formation of metal sulphide nanoparticles and simultaneous reduction of graphite oxide sheets to graphene sheets. The surface defect related emissions shown by free metal sulphide particles are quenched in the composites due to the interaction of the surface of the nanoparticles with graphene sheets.

Optical properties of reduced LiNbO,

Optical characteristics of H2-reduced LiNbO3 have been studied. The optical transmission in the spectral range 0.3 to 5 mu m is progressively narrowed as the sample is reduced. An absorption band centred at about 2.48 eV is assigned to small polarons. This interpretation is consistent with the published defect structure, transport and spectroscopic reports on reduced LiNbO3. A semi-quantitative analysis of the 2.48 eV absorption band is carried out by employing the Reik and Heese theory (1967) for optical properties of small polarons.

XPES studies of oxides of second- and third-row transition metals including rare earths

X-ray photoelectron spectroscopy has been employed to investigate oxides of second- and third-row transition metals, including those of rare earths. Systematics in the spin—orbit splittings and binding energies of core levels of the metals are described. In most of the cases studied, the dependence of the spin—orbit splittings on the atomic number Z is given by the relation ΔE = a(Z - Z0)4, where a is the quantum defect parameter and Z0 is the effective screening. Core-level binding energies are found to increase with the oxidation state of the metal. Most of the core-level binding energies are related to the atomic number Z by the expression E = x(Z - Z0)2, giving rise to linear plots of ln E versus ln Z. Specific features of individual oxides, with respect to satellites, multiplet structure, configuration mixing, and other properties are also discussed. The spectra of PrO2, Pr6O11, TbO2 and Tb4O7 are reported for the first time.

Molecular dynamics simulations of sliding in an Fe-Cu tribopair system

Experimental evidence suggests that high strain rates, stresses, strains and temperatures are experienced near sliding interfaces. The associated microstructural changes are due to several dynamic an interacting phenomena. 3D non-equilibrium molecular dynamics (MD) simulations of sliding were conducted with the aim of understanding the dynamic processes taking place in crystalline tribopairs, with a focus on plastic deformation and microstructural evolution. Embedded atom potentials were employed for simulating sliding of an Fe-Cu tribopair. Sliding velocity, crystal orientation and presence of lattice defects were some of the variables in these simulations. Extensive plastic deformation involving dislocation and twin activity, dynamic recrystallization, amorphization and/or nanocrystallization, mechanical mixing and material transfer were observed. Mechanical mixing in the vicinity of the sliding interface was observed even in the Fe-Cu system, which would cluster under equilibrium conditions, hinting at the ballistic nature of the process. Flow localization was observed at high velocities implying the possible role of adiabatic heating. The presence of preexisting defects (such as dislocations and interfaces) played a pivotal role in determining friction and microstructural evolution. The study also shed light on the relationship between adhesion and plastic deformation, and friction. Comparisons with experiments suggest that such simulations can indeed provide valuable insights that are difficult to obtain from experiments.

Behaviour of acceptor states in semiconducting BaTiO3 and SrTiO3

The semiconductivity inMTiO3 (M=Ba, Sr) in the temperature range of practical applications is greatly influenced by the electronic charge redistribution among the acceptor states, arising from the frozen cation vacancies as well as the transition metal ion impurities. The conductivity measurements and defect chemistry investigations above 800 K indicate that the predominant lattice defects areM− and oxygen vacancies. There is dominantp-type conduction at higherP O 2 values in acceptor doped materials at high temperatures. However, they are insulating solids around room temperature due to the redistribution of electrons between the neutral, singly-or doubly-ionised acceptor states. Results fromepr and resistivity measurements show that the above charge redistribution is dependent on crystal structure changes. Hence the electron or hole loss by the acceptor states is influenced by the soft modes which also accounts for the differences in electrical properties of BaTiO3 and SrTiO3. The results are also useful in explaining the positive temperature coefficient in resistance and some photo-electrochemcial properties of these solids.