Patricia E. Kalita

Equation of state of TiH2 up to 90 GPa: A synchrotron x-ray diffraction study and ab initio calculations

We performed high-pressure studies and ab initio calculations of titanium hydride (TiH2), an important compound in hydrogen storage research. In situ, synchrotron x-ray diffraction studies were carried out in two separate compression runs: the first up to 19 GPa in quasihydrostatic conditions and the second up to 90 GPa in nonhydrostatic conditions, and followed by the subsequent decompression to ambient conditions. The pressure evolution of the diffraction patterns revealed a cubic [face-centered-cubic (fcc), Fm-3m] to tetragonal (body-centered-tetragonal (bct), I4/mmm) phase transition in TiH2 occurring at or below 0.6 GPa. The high-pressure tetragonal phase persisted up to 90 GPa. Upon decompression to ambient conditions the observed phase transition appeared irreversible. A third order Birch–Murnaghan fit of the unit cell volume as a function of pressure for all experimental points, yielded a zero pressure bulk modulus K0=142(7) GPa, and its pressure derivative K0′=3.3(0.2) for the high-pressure tetra...

Synthesis and characterization of metal-dielectric composites with copper nanoparticles embedded in a glass matrix: A multitechnique approach

The precipitation and growth of copper nanoparticles in an optically transparent aluminosilicate glass matrix was investigated. The size of particles in this heterophase glass-based composite was modified in a controlled manner by isothermal heat treatments. A multitechnique approach, consisting of Raman scattering spectroscopy, high-resolution transmission electron microscopy, x-ray diffraction technique, and optical absorption spectroscopy, has been used to study the nucleation and crystallization processes. Optical absorption spectroscopy revealed the presence of intense absorption bands attributed to oscillations of free electrons, known as the surface-plasmon resonance band of copper particles, and confirmed a gradual increase of the particles’ mean size and density with annealing time. The Raman scattering on acoustical phonons from Cu quantum dots in the glass matrix measured for off-resonance conditions demonstrated the presence of intense, inhomogeneously broadened peaks that have been assigned t...

Temperature effects on luminescence properties of Cr3+ ions in alkali gallium silicate nanostructured media

We have investigated the optical properties of Cr3+ ions in an alkali gallium silicate glass system and in two glass-based nanocomposites with nucleated β-Ga2O3 nanocrystals. The nucleation and growth of the nanocrystalline phase in the host glass matrix were monitored by Raman scattering spectroscopy and angle-dispersive x-ray diffraction. A broadband luminescence, associated with the T24-A24 transition from the weak crystal field of octahedral Cr3+ sites, dominated the emission of the precursor as-quenched glass. The luminescence spectra of the synthesized glass-ceramic nanocomposites revealed a crystal-like E2-A24 strong emission and indicated that the major fraction of Cr3+ ions was located within the nanocrystalline environment. The variable-temperature studies of the nanocomposites demonstrated that the fluorescence of Cr3+ ions can be transformed from sharp R lines of the E2-A24 transition to a combination of R lines and of the broad band of the T24-A24 transition. We propose a simple distribution ...

Structural properties of mullite-type Pb(Al1–xMnx)BO4

Abstract We report on the structural characterization of the mullite-type PbAl1-xMnxBO4 series using neutron, synchrotron and in-house X-ray powder diffraction, Raman spectroscopy and density functional theory (DFT) calculations. The planar geometry of the BO3 group changes only slightly over the whole composition range. The rigid BO3 group plays the dominant roles in the thermal contraction in the a-direction followed by expansion in the b- and c-directions, leading to a correlation a · b/c ~ unity. The unit-cell volume at zero-pressure and 0 K was obtained, as well evaluated as the isothermal bulk-modulus from pressure dependent synchrotron X-ray diffraction using a diamond anvil cell as well as DFT calculations. Thermal expansion of the metric parameters was modeled using a first-order Grüneisen approximation for the zero-pressure equation of state. We used the double-Debye-double-Einstein- Anharmonicity model to calculate the temperature-dependent internal energy of the crystalline end members. The simulation helped to understand the anisotropic thermal expansion and together with the experimental and calculated bulk moduli to approximate the thermodynamic Grüneisen parameters.

High Pressure Materials Physics Research at UNLV

High-pressure studies on strongly correlated-electron systems allow the study of the relationship between structural, elastic, electronic, and magnetic properties of d-and f-band systems. The High Pressure Science and Engineering Center (HiPSEC) at UNLV performs interdisciplinary research on a wide variety of materials at high pressures. One such system, YbB2 displays antiferromagnet order at ambient pressure. We present heat capacity measurements at high magnetic fields to 9 T and structural measurement at pressures up to 5 GPa on YbB2.

New pressure induced phase transitions in mullite-type Bi2(Fe4-xMnx)O10-δ complex oxides

Abstract Single phased mullite-type Bi2Fe4–xMnxO10–δ mixed crystals (0.25 ≤ x ≤ 3.125) and the end-member Bi2Fe4O9, synthesized from the oxides by reaction sintering up to 825°C, were studied at high-pressures in order to probe their high-pressure behavior and any possible structural phase transitions. In-situ synchrotron radiation-based powder X-ray diffraction was carried out in a diamond anvil cell, under quasi-hydrostatic conditions, up to a pressure of about 20 GPa at room temperature for each sample. A pressure-induced phase transition was found in all samples. The transition appeared spread over a pressure range and was not completed at the top investigated pressure. This is the first report of a pressure-induced phase transition in Bi2Fe4–xMnxO10–δ mixed crystals.