Effect of interaction of external surfaces on the symmetry and lattice distortion of CdSe nanocrystals by molecular dynamics simulations.

The effect of interaction of low-index atomic planes, (100), (110), and (111) terminating CdSe platelet nanocrystals is examined using molecular dynamics (MD) simulations. Asymmetry of the environment of atoms at the end surface layers leads to anisotropic deformation of the cubic lattice and to a relative shift of Cd and Se sub-lattices. Interference of distortions of the crystal lattice originating at the terminal surfaces leads to changes of symmetry of the CdSe lattice in the whole sample volume. In the models, 2-3 nm thick, for all types of surfaces under examination, the initial cubic lattice symmetry gets lost in the whole sample volume. Graphical abstractᅟ.

Pressure Induced Liquid-to-Liquid Transition in Zr-based Supercooled Melts and Pressure Quenched Glasses.

Through high-energy x-ray diffraction and atomic pair density function analysis we find that Zr-based metallic alloy, heated to the supercooled liquid state under hydrostatic pressure and then quenched to room temperature, exhibits a distinct glassy structure. The PDF indicates that the Zr-Zr distances in this glass are significantly reduced compared to those quenched without pressure. Annealing at the glass transition temperature at ambient pressure reverses structural changes and the initial glassy state is recovered. This result suggests that pressure causes a liquid-to-liquid phase transition in this metallic alloy supercooled melt. Such a pressure induced transition is known for covalent liquids, but has not been observed for metallic liquids. The High Pressure Quenched glasses are stable in ambient conditions after decompression.

Stacking faults in SiC nanowires.

SiC nanowires were obtained by a reaction between vapor silicon and multiwall carbon nanotubes, CNT, in vacuum at 1200 degrees C. Raman and IR spectrometry, X-ray diffraction and high resolution transmission electron microscopy, HRTEM, were used to characterize properties of SiC nanowires. Morphology and chemical composition of the nanowires was similar for all samples, but concentration of structural defects varied and depended on the origin of CNT. Stacking faults were characterized by HRTEM and Raman spectroscopy, and both techniques provided complementary results. Raman microscopy allowed studying structural defects inside individual nanowires. A thin layer of amorphous silicon carbide was detected on the surface of nanowires.