Lithium hydroxide dihydrate: A new type of icy material at elevated pressure

We show that, in addition to the known monohydrate, LiOH forms a dihydrate at elevated pressure. The dihydrate involves a large number of H-bonds establishing chains along the direction. In addition, the energy surface exhibits a saddle point for proton locations along certain O interatomic distances, a feature characteristic for superprotonic conductors. However, MD simulations indicate that LiOH·2H_2O is not a superprotonic conductor and suggest the relevant interpolyhedral O–O distances being too large to allow for proton transfer between neighboring Li-coordinated polyhedra at least on the time scale of the MD-simulations

High pressure studies of titanium hydride up to 50 GPa with synchrotron x-ray diffraction

Titanium dihydride has the potential to play an important role in the efficiency of high density hydrogen storage. The structural instability of TiH2 at high pressures makes an accurate characterization of its structure a vital part of understanding its behavior. A sample of TiH2 was placed in a diamond anvil cell and studied from ambient pressure up to 53 GPa using in situ synchrotron x-ray diffraction at the Advanced Photon Source (APS) of Argonne National Laboratory (Sector 16, HPCAT). From data of the evolution of the structure with pressure, an equation of state was obtained to model the behavior of the unit cell of TiH2 between 0 and 51 GPa

Thermoelastic Properties of Ringwoodite [Fe_x,Mg_(1-x)]_2SiO_4: Its Relationship to the 520 km Seismic Discontinuity

We combine density functional theory (DFT) within the local density approximation (LDA), the quasiharmonic approximation (QHA), and a model vibrational density of states (VDoS) to calculate elastic moduli and sound velocities of gamma-[Fe_x,Mg_(1-x)]_2SiO_4 (ringwoodite), the most abundant mineral of the lower Earth's transition zone (TZ). Comparison with experimental values at room-temperature and high pressure or ambient-pressure and high temperature shows good agreement with our first-principles findings. Then, we investigate the contrasts associated with the beta-to-gamma-[Fe_x,Mg_(1-x)]_2SiO_4 transformation at pressures and temperatures relevant to the TZ. This information offers clearly defined reference values to advance the understanding of the nature of the 520 km seismic discontinuity.Comment: 29 pages, 6 figures, 2 tables. Under Revie

Reentrant valence transition in EuO at high pressures: beyond the bond-valence model

The pressure-dependent relation between Eu valence and lattice structure in model compound EuO is studied with synchrotron-based x-ray spectroscopic and diffraction techniques. Contrary to expectation, a 7% volume collapse at $\approx$ 45 GPa is accompanied by a reentrant Eu valence transition into a \emph{lower} valence state. In addition to highlighting the need for probing both structure and electronic states directly when valence information is sought in mixed-valent systems, the results also show that widely used bond-valence methods fail to quantitatively describe the complex electronic valence behavior of EuO under pressure.Comment: 5 pages, 4 figure

Brillouin scattering study on the single-crystal elastic properties of natrolite and analcime zeolites

Copyright © 2005 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Journal of Applied Physics 98 (2005) and may be found at http://link.aip.org/link/?jap/98/053508The Brillouin light-scattering technique was used to investigate the single-crystal elastic properties of two aluminosilicate zeolites, natrolite (NAT) and analcime (ANA), at ambient conditions. An inversion of the acoustic velocity data results in the full set of elastic stiffness moduli (Cij's) for both materials. From the single-crystal moduli the aggregate adiabatic bulk moduli (Ks), shear moduli (G), and Poisson's ratios (v) were found to be Ks=48.5(1.0) GPa, G=31.6(1.0) GPa, and v =0.232(5) for NAT, and Ks=59.8(1.2) GPa, G=32.1(1.0) GPa, and v=0.272(5) for ANA (Voigt-Reuss-Hill averages). The bulk and shear moduli of both zeolites are relatively low compared with those of densely packed aluminosilicates, reflecting an open framework structure of (Al,SiO4) tetrahedra which is easily deformed by bending the Si–O–Al angles. As expected for a less dense crystal, NAT is softer and more compressible than ANA. An evaluation of the directional Young's moduli shows that the compressibility of NAT is nearly uniform along the [100] and [010] axes, while [001] is stiffer, in agreement with previous compression studies. We do not find experimental evidence of negative Poisson's ratios for NAT zeolites as predicted by recent theoretical calculations