The (010) Surface of the Al45Cr7 Complex Intermetallic Compound: Insights from Density Functional Theory

The Al₄₅Cr₇ compound is considered to exhibit an approximant structure of the icosahedral Al₄Cr phase. Its (010) surface has been investigated in detail using density functional calculations. Surface energy calculations show that the stable terminations result from a cleavage of the crystal between adjacent atomic planes, in agreement with the layered structure of the compound. The integrity of the icosahedral atomic arrangements (icosahedral clusters) found in the bulk structure, is predicted to be removed at the surface. This result is in contrast to what has been previously concluded for the (010) surface of the Al₁₃Fe₄ quasicrystal approximant. Our findings are discussed in relation to the bonding network in the compound, calculated using the Crystal Orbital Hamiltonian Population approach, as possible reasons for such contrasted behavior.     

Porphyrins and Polyoxometalate Scaffolds

Polyoxometalates (POMs) can act as unique reservoirs for multiple electron transfers. As POMs display only weak absorption in the visible spectrum, they can be associated with chromophores such as porphyrins and porphyrin antennae. In this Minireview, the research dedicated to the combination of porphyrins and polyoxometalates is put in context and the state of the art identifying the challenges addressed in the optimization of hybrid materials for applications is detailed.     

N‐(2‐Ethylhexyl)carbazole: A New Fluorophore Highly Suitable as a Monomolecular Liquid Scintillator

The synthesis, photophysical properties, and applications in scintillation counting of N‐(2‐ethylhexyl)carbazole (EHCz) are reported. This molecule displays all of the required characteristics for an efficient liquid scintillator (emission wavelength, scintillation yield), and can be used without any extra fluorophores. Thus, its scintillation properties are discussed, as well as its fast neutron/gamma discrimination. For the latter application, the material is compared with the traditional liquid scintillator BC‐501 A, and other liquid fluorescent molecules classically used as scintillation solvents, such as xylene, pseudocumene (PC), linear alkylbenzenes (LAB), diisopropylnaphthalene (DIN), 1‐methylnaphthalene (1‐MeNapht), and 4‐isopropylbiphenyl (iPrBiph). For the first time, an excimeric form of a molecule has been advantageously used in scintillation counting. A moderate discrimination between fast neutrons and gamma rays was observed in bulk EHCz, with an apparent neutron/gamma discrimination potential half of that of BC‐501 A.     

Melting curve and Grüneisen coefficient for aluminum

The Lindeman law and a model for the volume dependence of the Grüneisen coefficient generalizing previous current theories are used to calculate the melting curve of aluminum at high pressure. In this model, the Grüneisen coefficient depends on a parameter p specific for the investigated material. Agreement between the calculated melting curve and experimental results involves a negative value of p for aluminum. This result confirms previous determinations of p from shock-wave data and also from the pressure dependance of the elastic moduli determined by ultrasonic measurements.     

Test of the Wiedemann-Franz law in an optimally doped cuprate

We present a study of heat and charge transport in Bi(2+x)Sr(2-x)CuO(6+delta) focused on the size of the low-temperature linear term of the thermal conductivity at optimal-doping level. In the superconducting state, the magnitude of this term implies a d-wave gap with an amplitude close to what has been reported. In the normal state, recovered by the application of a magnetic field, measurement of this term and residual resistivity yields a Lorenz number L=kappa(N)rho(0)/T=1.3+/-0.2L(0). The departure from the value expected by the Wiedemann-Franz law is thus slightly larger than our estimated experimental resolution.     

Ambipolar Nernst effect in NbSe2

The first study of the Nernst effect in NbSe2 reveals a large quasiparticle contribution with a magnitude comparable and a sign opposite to the vortex signal. Comparing the effect of the charge density wave (CDW) transition on Hall and Nernst coefficients, we argue that this large Nernst signal originates from the thermally induced counterflow of electrons and holes and indicates a drastic change in the electron scattering rate in the CDW state. The results provide new input for the debate on the origin of the anomalous Nernst signal in high-T(c) cuprates.     

Phase transitions in the H+-conducting perovskite ceramics by the quasi-elastic neutron and high-pressure Raman scattering

H⁺-containing lanthanide-doped perovskites A(Ba, Sr etc.)B(Zr, Ce, Ti etc.)O₃ are potential ceramic membranes for fuel cell and medium temperature water electrolysis (300–800 °C). The comparison studies of the hydrated and non-hydrated Yb-doped BaZrO₃ and SrZrO₃ were performed by thermal expansion, medium–high temperature neutron and room-temperature high-pressure Raman scattering. Neutron diffraction and elastic/quasi-elastic studies carried out for BaZrO₃ ceramic show the presence of the protons, their successive diffusion above ∼600 °C, and then their departure above 750 °C (under vacuum). Phase transitions and their modification by proton insertion are discussed. A high-pressure Raman study of SrZrO₃ performed at room temperature in the diamond anvil cell reveals the presence of two pressure-induced phase transitions at about 5 and 22 GPa and confirms that proton insertion modifies the phase transition sequences. Paper presented at the 11th EuroConference on the Science and Technology of Ionics, Batz-sur-Mer, Sept. 9–15, 2007.