Atomic diffusion in liquid gallium and gallium-nickel alloys probed by quasielastic neutron scattering and molecular dynamic simulations.

The atomic mobility in liquid pure gallium and a gallium-nickel alloy with 2 at% of nickel is studied experimentally by incoherent quasielastic neutron scattering. The integral diffusion coefficients for all-atom diffusion are derived from the experimental data at different temperatures. DFT-basedmolecular dynamics (MD) is used to find numerically the diffusion coefficient of liquid gallium at different temperatures, and numerical theory results well agree with the experimental findings at temperatures below 500 K.

Experimental and theoretical insights into the structure and molecular dynamics of 2,3,3',4'-tetramethoxy--stilbene - a chemopreventive agent.

The methoxy analogue of a -stilbene compound - 2,3,3',4'-tetramethoxy--stilbene - was selected to characterize its crystallographic structure, intermolecular interactions and molecular dynamics. The sample was studied using single-crystal X-ray diffraction (XRD), infrared spectroscopy (FT-IR), liquid and solid-state H and C nuclear magnetic resonance (NMR) and quasielastic neutron scattering (QENS). The compound crystallized in the orthorhombic space group.

The magnetic properties of MAl(OH)SO·3HO with M = Co, Ni, and Cu determined by a combined experimental and computational approach.

The magnetic properties of the nickelalumite-type layered double hydroxides (LDH), MAl(OH)(SO)·3HO (MAl-LDH) with M = Co ( = 3/2), Ni ( = 1), or Cu ( = 1/2) were determined by a combined experimental and computational approach. They represent three new inorganic, low-dimensional magnetic systems with a defect-free, structurally ordered magnetic lattice. They exhibit no sign of magnetic ordering down to 2 K in contrast to conventional hydrotalcite LDH.

Fast Room-Temperature Mg Conductivity in Mg(BH)·1.6NH-AlO Nanocomposites.

Design of new functional materials with fast Mg-ion mobility is crucial for the development of competitive solid-state magnesium batteries. Herein, we present new nanocomposites, Mg(BH)·1.6NH-AlO, reaching a high magnesium conductivity of σ(Mg) = 2.

Contrasting Behaviors of FA and MA Cations in PbBr.

It is known that the organic units in hybrid halide perovskites are free to rotate, but it is not clear if this freedom is of any relevance to the structure-property relationship of these compounds. We have employed quasi-elastic neutron scattering using two different spectrometers, thus providing a wide dynamic range to investigate the cation dynamics in methylammonium lead bromide (MAPbBr) and formamidinium lead bromide (FAPbBr) over a large temperature range covering all known crystallographic phases of these two compounds. Our results establish a plastic crystal-like phase forming above 30 K within the orthorhombic phase of MAPbBr related to 3-fold rotations of MA units around the C-N axis with an activation energy, , of ∼27 meV, which has no counterpart in the FA compound.