Transições de Fase em Compostos com Estrutura de Pirocloro de Defeito em Altas Pressões

In this paper the influence of pressure and temperature on four compounds with defect pyrochlore structure (NH4NbWO6, RbNbWO6, CsNbWO6, and p-WO3) is explored by means of X-ray diffraction, vibrational (Raman and infrared absorption) spectroscopy and computer simulations. Several structural transitions were observed, including an unusual insertion reaction with volume increase at high pressures. This latter transition is further explored to reveal the influence on the transition pressure of the nature and ionic radius of the cation residing inside the cages formed by the pyrochlore framework. http://dx.doi.org/10.18226/23185279.v1iss1p24Neste artigo, a influência da pressão e da temperatura sobre quatro compostos com estrutura de pirocloro de defeito (NH4NbWO6, RbNbWO6, CsNbWO6 e p-WO3) e explorada por meio de difração de raios X, espectroscopia vibracional (Raman e de absorção no infravermelho) e simulação computacional. Foram observadas varias transições estruturais e uma inusitada reação de inserção com aumento de volume em altas pressões. Este comportamento e racionalizado em termos da natureza e do raio iônico do cation presente no interior das cavidades da estrutura destes pirocloros. http://dx.doi.org/10.18226/23185279.v1iss1p2

Pressure-induced amorphization and polyamorphism in one-dimensional single crystal TiO2 nanomaterials

The structural phase transitions of single crystal TiO2-B nanoribbons were investigated in-situ at high-pressure using the synchrotron X-ray diffraction and the Raman scattering. Our results have shown a pressure-induced amorphization (PIA) occurred in TiO2-B nanoribbons upon compression, resulting in a high density amorphous (HDA) form related to the baddeleyite structure. Upon decompression, the HDA form transforms to a low density amorphous (LDA) form while the samples still maintain their pristine nanoribbon shape. HRTEM imaging reveals that the LDA phase has an {\alpha}-PbO2 structure with short range order. We propose a homogeneous nucleation mechanism to explain the pressure-induced amorphous phase transitions in the TiO2-B nanoribbons. Our study demonstrates for the first time that PIA and polyamorphism occurred in the one-dimensional (1D) TiO2 nanomaterials and provides a new method for preparing 1D amorphous nanomaterials from crystalline nanomaterials.Comment: 4 figure

Elastic properties of mono- and polycrystalline hexagonal AlB2-like diborides of s, p and d metals from first-principles calculations

We have performed accurate ab initio total energy calculations using the full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential to systematically investigate elastic properties of 18 stable, meta-stable and hypothetical hexagonal (AlB2-like) metal diborides MB2, where M = Na, Be, Mg, Ca, Al, Sc, Y, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W, Ag and Au. For monocrystalline MB2 the optimized lattice parameters, independent elastic constants (Cij), bulk modules (B), shear modules (G) are obtained and analyzed in comparison with the available theoretical and experimental data. For the first time numerical estimates of a set of elastic parameters of the polycrystalline MB2 ceramics (in the framework of the Voigt-Reuss-Hill approximation), namely bulk and shear modules, compressibility, Young's modules, Poisson's ratio, Lame's coefficients are performed.Comment: 24 pages, 3 figure