Materials Literature
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The structural study of barium hexaferrite (BaFe 12 O 19 ) whose iron ions are partly replaced by diamagnetic aluminum ions ( x = 0.6) is carried out with the help of the neutron-diffraction method. Experimental data are acquired in a wide temperature range of 4–730 K via a high-resolution diffractometer, which makes…
A series of catalysts, i.e. metal oxides (MO) such as CeO2, Fe2O3 and Al2O3 supported Co-N-C (Co-N-C/MO) were prepared by heating supported cobalt porphyrin in a N2 atmosphere. Among the Co-N-C/MO catalysts, Co-N-C/CeO2 shows a remarkable catalytic performance for ethylbenzene oxidation with ethylbenzene conversion of…
X-ray absorption spectroscopy (XAS) and X-ray magnetic circular dichroism (XMCD) were used to probe the electronic structure and magnetic moment of Mn in Heusler compounds with different crystallographic structure. The results were compared with theoretical calculations of the magnetic and electronic properties, and i…
Density functional theory based global geometry optimization has been used to demonstrate the crucial influence of the geometry of the catalytic cluster on the energy barriers for the CO oxidation reaction over Pd-based bimetallic nanoalloys. We show that dramatic geometry change between the reaction intermediates can…
A mathematical model is presented for the Joule heating that occurs in a ceramic powder compact during the process of flash sintering. The ceramic is assumed to have an electrical conductivity that increases with temperature, and this leads to the possibility of runaway heating that could facilitate and explain the ra…
We report on the fluidization dynamics of an attractive gel composed of non-Brownian particles made of fused silica colloids. Extensive rheology coupled to ultrasonic velocimetry allows us to characterize the global stress response together with the local dynamics of the gel during shear startup experiments. In practi…
Motivated by experimental nonmetallic features and high magnetic Curie temperatures in double perovskite Ca <sub>2</sub> CrReO <sub>6</sub> and Ca <sub>2</sub> FeReO <sub>6</sub> , we systematically investigate the structural, electronic, and magnetic properties of Ca <sub>2</sub> MReO <sub>6</sub> (M = Cr, Fe).
We show, by means of molecular dynamics simulations, that the transformation from diamond to amorphous carbon occurring while sliding under pressure can be prevented by having at least two graphene layers between the diamond slabs. The resulting reduction of wear makes this combination of materials suitable for new co…
Graphene oxide (GO) holds significant promise for electronic devices and nanocomposite materials. A number of models were proposed for the GO structure, combining carboxyl, hydroxyl, carbonyl and epoxide groups at different locations. The complexity and variety of GO isomers, whose thermodynamic stability and formatio…
Double-perovskite A2BB'O6 oxides with magnetic B and B' ions and E*-type antiferromagnetic order (E*-AFM, i.e. the ↑↑↓↓ structure) are believed to exhibit promising multiferroic properties, and Y2CoMnO6 (YCMO) is one candidate in this category. However, the microscopic origins for magnetically induced ferroelectricity…
Strongly-coupled quantum dot molecules (QDMs) are widely employed in the design of a variety of optoelectronic, photovoltaic, and quantum information devices. An efficient and optimized performance of these devices demands engineering of the electronic and optical properties of the underlying QDMs. The application of…
The non-covalent functionalisation of graphene is an attractive strategy to alter the surface chemistry of graphene without damaging its superior electrical and mechanical properties. Using the facile method of aqueous-phase functionalisation on large-scale CVD-grown graphene, we investigated the formation of differen…
Nanoscale inhomogeneities are typical for numerous metallic alloys and crucially important for their practical applications. At the same time, stabilization mechanisms of such a state are poorly understood. We present a general overview of the problem, together with a more detailed discussion of the prototype example,…
Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. Various charge distributions, bond lengths, energy bands, and densities of states strongly depend on different hydrogen configurations and concentrations. The competit…
We performed an X-ray diffraction experiment while a palladium bulk absorbed and desorbed hydrogen to investigate the behavior of the crystalline lattice during the phase transition between the α phase and the β phase. Fast growth of the β phase was observed at around x = 0.1 and x = 0.45 of PdHx, and the phase transi…
We identify Cu as a primising substituent in ammonia borane, significantly lowering the kinetic barrier to hydrogen desorption.
We investigated theoretically the specific heat of graphene, bilayer graphene and twisted bilayer graphene taking into account the exact phonon dispersion and density of states for each polarization branch. It is shown that contrary to a conventional belief the dispersion of the out-of-plane acoustic phonons - referre…
We report dielectric relaxation spectroscopy experiments on two rod-like liquid crystals of the cyanobiphenyl family (5CB and 6CB) confined in tubular nanochannels with 7 nm radius and 340 micrometer length in a monolithic, mesoporous silica membrane. The measurements were performed on composites for two distinct regi…
The corrosion of materials is an undesirable and costly process affecting many areas of technology and everyday life. As such, considerable effort has gone into understanding and preventing it. Organic molecule based coatings can in certain circumstances act as effective corrosion inhibitors. Although they have been u…
Hexagonal boron nitride sheets have been noted especially for their enhanced properties as substrates for sp(2) carbon-based nanodevices. To evaluate whether such enhanced properties would be retained under various realistic conditions, we investigate the structural and electronic properties of semiconducting carbon n…