X-ray diffraction study on pressure-induced phase transformations and the equation of state of ZnGa[subscript 2]Te[subscript 4]
Abstract not provided
Errandonea, D.↗
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Load responsive multilayer insulation performance testing
Cryogenic insulation designed to operate at various pressures from one atmosphere to vacuum, with high thermal performance and light weight, is needed for cryogenically fueled space launch vehicles and aircraft. Multilayer insulation (MLI) performs well in a high vacuum, but the required vacuum shell for use in the atmosphere is heavy. Spray-on foam insulation (SOFI) is often used in these systems because of its light weight, but can have a higher heat flux than desired. We report on the continued development of Load Responsive Multilayer Insulation (LRMLI), an advanced thermal insulation system that uses dynamic beam discrete spacers that provide high thermal performance both in atmosphere and vacuum. LRMLI consists of layers of thermal radiation barriers separated and supported by micromolded polymer spacers. The spacers have low thermal conductance, and self-support a thin, lightweight vacuum shell that provides internal high vacuum in the insulation. The dynamic load responsive spacers compress to support the external load of a vacuum shell in one atmosphere, and decompress under reduced atmospheric pressure for lower heat leak. Structural load testing was performed on the spacers with various configurations. LRMLI was installed on a 400 liter tank and boil off testing with liquid nitrogen performed at various chamber pressures from one atmosphere to high vacuum. Testing was also performed with an MLI blanket on the outside of the LRMLI.
42 ENGINEERING↗
Pressure-induced transformations in amorphous silicon: A computational study
We study the transformations between amorphous phases of Si through molecular simulations using the environment dependent interatomic potential (EDIP) for Si. Our results show that upon pressure, the material undergoes a transformation from the low density amorphous (LDA) Si to the high density amorphous (HDA) Si. This transformation can be reversed by decompressing the material. This process, however, exhibits clear hysteresis, suggesting that the transformation LDA ↔ HDA is first-order like. The HDA phase is predominantly five-fold coordinated, whereas the LDA phase is the normal tetrahedrally bonded amorphous Si. The HDA phase at 400 K and 20 GPa was submitted to an isobaric annealing up to 800 K, resulting in a denser amorphous phase, which is structurally distinct from the HDA phase. Our results also show that the atomic volume and structure of this new amorphous phase are identical to those of the glass obtained by an isobaric quenching of the liquid in equilibrium at 2000 K and 20 GPa down to 400 K. The similarities between our results and those for amorphous ices suggest that this new phase is the very high density amorphous Si.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Structural phase transition of BaZrO{sub 3} under high pressure
We studied the phase transition behavior of cubic BaZrO{sub 3} perovskite by in situ high pressure synchrotron X-ray diffraction experiments up to 46.4 GPa at room temperature. The phase transition from cubic phase to tetragonal phase was observed in BaZrO{sub 3} for the first time, which takes place at 17.2 GPa. A bulk modulus 189 (26) GPa for cubic BaZrO{sub 3} is derived from the pressure–volume data. Upon decompression, the high pressure phase transforms into the initial cubic phase. It is suggested that the unstable phonon mode caused by the rotation of oxygen octahedra plays a crucial role in the high pressure phase transition behavior of BaZrO{sub 3}.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Ab initio studies on phase transition, thermoelastic, superconducting and thermodynamic properties of the compressed cubic phase of AlH{sub 3}
The phase transition, thermoelastic, lattice dynamic, and thermodynamic properties of the cubic metallic phase AlH{sub 3} were obtained within the density-function perturbation theory. The calculated elastic modulus and phonon dispersion curves under various pressures at 0 K indicate the cubic phase is both mechanically and dynamically stable above 73 GPa. The superconducting transition temperature T{sub c} was calculated using the Allen-Dynes modification of the McMillan formula based on BCS theory. The calculations show that T{sub c} for the cubic phase AlH{sub 3} is 8.5 K (μ{sup *}=0.1) at the onset of this phase (73 GPa), while decreases to 5.7 K at 80 GPa and almost disappears at 110 GPa, consisting with experimental phenomenon that there was no superconducting transition observed down to 4 K over a wide pressure range 110–164 GPa. It is found that the soft phonon mode for branch 1, namely, the lowest acoustic mode, plays a crucial role in elevating the total EPC parameter λ of cubic AlH{sub 3}. And the evolution of T{sub c} with pressure follows the corresponding change of this soft mode, i.e. this mode is responsible for the disappearance of T{sub c} in experiments. Meanwhile, the softening of this lowest acoustic mode originates from the electronic momentum transfer from M to R point. This phenomenon provides an important insight into why drastic changes in the diffraction pattern were observed in the pressure range of 63–73 GPa in Goncharenko's experiments. Specifically, once finite electronic temperature effects are included, we find that dynamical instabilities can be removed in the phonon dispersion for P≥63 GPa, rendering the metastability of this phase in the range of 63–73 GPa, and T{sub c} (15.4 K) becomes remarkably high under the lowest possible pressure (63 GPa) compared with that of under 73 GPa (8.5 K). Our calculations open the possibility that finite temperature may allow cubic AlH{sub 3} to be dynamically stabilized even for pressures below 73 GPa. It is reasonable to deduced that if special techniques, such as rapid decompression, quenching, and annealing, are implemented in experiments, higher T{sub c} can be observed in hydrides or hydrogen-rich compounds under much lower pressure than ever before.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
High-pressure study of isoviolanthrone by Raman spectroscopy
Vibrational properties of isoviolanthrone are investigated by Raman scattering at pressures up to 30.5 GPa and room temperature. A complete characterization of phonon spectra under pressure is given for this material. The onset of a phase transition at 11.0 GPa and the formation of a new phase above 13.8 GPa are identified from both the frequency shifts and the changes in the full width half maxima of the intra- and internal modes. The transition is proposed to result from the changes of intra- and intermolecular bonding. The tendencies of the intensity ratios with pressure are in good agreement with the pressure dependence of the resistance at room temperature, indicating that the phase transition may be an electronic origin. The absence of the changes in the lattice modes indicates that the observed phase transition is probably a result of the structural distortions or reorganizations. The reversible character of the transition upon compression and decompression is determined in the entire pressure region studied.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
High-pressure behavior of amorphous selenium from ultrasonic measurements and Raman spectroscopy
The high-pressure behavior of melt-quenched amorphous selenium (a-Se) has been investigated via ultrasonic measurements and Raman scattering at room temperature. The ultrasonic measurements were conducted on a-Se in a multi-anvil apparatus with two different sample assemblies at pressures of up to 4.5 and 4.8 GPa. We discovered that similar kinks occur in the slopes of the pressure dependence characteristics of the travel time and the sound velocity in both shear and longitudinal waves in the 2.0–2.5 GPa range. These kinks are independent of the sample assemblies, indicating an intrinsic transformation of the a-Se. Additionally, we deduced the pressure-volume relationship of a-Se from the sound velocity characteristics using the Birch–Murnaghan equation of state, and the results agreed well with those of previous reports. In situ high-pressure Raman scattering measurements of a-Se were conducted in a diamond anvil cell with an 830 nm excitation line up to a pressure of 4.3 GPa. We found that the characteristic band of a-Se at ∼250 cm{sup −1} experienced a smooth shift to a lower frequency with pressure, but a sharp slope change in the band intensity versus pressure occurred near 2.5 GPa. The results of X-ray diffraction and differential scanning calorimetry measurements indicate that the samples remain in their amorphous states after decompression. Thus, we proposed that the abnormal compression behavior of a-Se in the 2.0–2.5 GPa range can be attributed to pressure-induced local atomic reconfiguration, implying an amorphous-amorphous transition of the elementary selenium.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Raman scattering of rare earth sesquioxide Ho₂O₃: A pressure and temperature dependent study
Pressure and temperature dependent Raman scattering studies on Ho₂O₃ have been carried out to investigate the structural transition and the anharmonic behavior of the phonons. Ho₂O₃ undergoes a transition from cubic to monoclinic phase above 15.5 GPa, which is partially reversible on decompression. The anharmonic behavior of the phonon modes of Ho₂O₃ from 80 K to 440 K has been investigated. We find an anomalous line-width change with temperature. The mode Grüneisen parameter of bulk Ho₂O₃ was estimated from high pressure Raman investigation up to 29 GPa. Furthermore, the anharmonic components were calculated from the temperature dependent Raman scattering.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
High pressure study of a highly energetic nitrogen-rich carbon nitride, cyanuric triazide
Cyanuric triazide (CTA), a nitrogen-rich energetic material, was compressed in a diamond anvil cell up to 63.2 GPa. Samples were characterized by x-ray diffraction, Raman, and infrared spectroscopy. A phase transition occurring between 29.8 and 30.7 GPa was found by all three techniques. The bulk modulus and its pressure derivative of the low pressure phase were determined by fitting the 300 K isothermal compression data to the Birch-Murnaghan equation of state. Due to the strong photosensitivity of CTA, synchrotron generated x-rays and visible laser radiation both lead to the progressive conversion of CTA into a two dimensional amorphous C=N network, starting from 9.2 GPa. As a result of the conversion, increasingly weak and broad x-ray diffraction lines were recorded from crystalline CTA as a function of pressure. Hence, a definite structure could not be obtained for the high pressure phase of CTA. Results from infrared spectroscopy carried out to 40.5 GPa suggest the high pressure formation of a lattice built of tri-tetrazole molecular units. The decompression study showed stability of the high pressure phase down to 13.9 GPa. Finally, two CTA samples, one loaded with neon and the other with nitrogen, used as pressure transmitting media, were laser-heated to approximately 1100 K and 1500 K while compressed at 37.7 GPa and 42.0 GPa, respectively. In both cases CTA decomposed resulting in amorphous compounds, as recovered at ambient conditions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Density driven structural transformations in amorphous semiconductor clathrates
Abstract not provided
Tulk, C. A.↗
High-pressure study of Ti{sub 50}Ni{sub 25}Fe{sub 25} powder produced by mechanical alloying
A nanostructured Ti{sub 50}Ni{sub 25}Fe{sub 25} phase (B2) was formed by mechanical alloying and its structural stability was studied as a function of pressure. The changes were followed by X-ray diffraction. The B2 phase was observed up to 7 GPa; for larger pressures, the B2 phase transformed into a trigonal/hexagonal phase (B19) that was observed up to the highest pressure used (18 GPa). Besides B2 and B19, elemental Ni or a SS-(Fe,Ni) and FeNi{sub 3} were observed. With decompression, the B2 phase was recovered. Using in situ angle-dispersive X-ray diffraction patterns, the single line method was applied to obtain the apparent crystallite size and the microstrain for both the B2 and the B19 phases as a function of the applied pressure. Values of the bulk modulus for the B2, B19, elemental Ni or SS-(Fe,Ni) and FeNi{sub 3} phases were obtained by fitting the pressure dependence of the volume to a Birch–Murnaghan equation of state (BMEOS)
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Cobalt ferrite nanoparticles under high pressure
We report by the first time a high pressure X-ray diffraction and Raman spectroscopy study of cobalt ferrite (CoFe{sub 2}O{sub 4}) nanoparticles carried out at room temperature up to 17 GPa. In contrast with previous studies of nanoparticles, which proposed the transition pressure to be reduced from 20–27 GPa to 7.5–12.5 GPa (depending on particle size), we found that cobalt ferrite nanoparticles remain in the spinel structure up to the highest pressure covered by our experiments. In addition, we report the pressure dependence of the unit-cell parameter and Raman modes of the studied sample. We found that under quasi-hydrostatic conditions, the bulk modulus of the nanoparticles (B{sub 0} = 204 GPa) is considerably larger than the value previously reported for bulk CoFe{sub 2}O{sub 4} (B{sub 0} = 172 GPa). In addition, when the pressure medium becomes non-hydrostatic and deviatoric stresses affect the experiments, there is a noticeable decrease of the compressibility of the studied sample (B{sub 0} = 284 GPa). After decompression, the cobalt ferrite lattice parameter does not revert to its initial value, evidencing a unit cell contraction after pressure was removed. Finally, Raman spectroscopy provides information on the pressure dependence of all Raman-active modes and evidences that cation inversion is enhanced by pressure under non-hydrostatic conditions, being this effect not fully reversible.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Behavior of sodium borosilicate glasses under compression using molecular dynamics
We have performed classical molecular dynamics simulations in order to study the changes under compression in the local and medium range structural properties of three sodium borosilicate glasses with varying sodium content. These glasses have been isostatically compressed up to 20 GPa and then decompressed in order to analyze the different mechanisms that affect densification, alongside with the permanent modifications of the structure after a full compression/decompression cycle. The results show that the atomic packing is the prominent characteristic that governs the amount of densification in the glass, as well as the setup of the permanent densification. During compression, the bulk modulus increases linearly up to approximately 15 GPa and more rapidly for higher pressures, a behavior which is reflected on the rate of increase of the average coordination for B and Na. Radial distribution functions at different pressures during the cycle help to quantify the amount of distortions in the elementary structural units, with a pronounced shortening of the Na–Na and Na–O bond lengths during compression. A subsequent decomposition of the glassy matrix into elementary Voronoi volumes verifies the high compressibility of Na-rich regions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Features and regularities in behavior of thermoelectric properties of rare-earth, transition, and other metals under high pressure up to 20 GPa
We report results of systematic investigations of the thermoelectric properties of a number of rare-earth metals, transition metals, and other metals under high pressure up to 20 GPa at room temperature. We studied an effect of applied pressure on the Seebeck effect of scandium (Sc), yttrium (Y), lanthanum (La), europium (Eu), ytterbium (Yb), iron (Fe), manganese (Mn), chromium (Cr), gold (Au), tin (Sn), and CeNi alloy. We found that the high-pressure behavior of the thermopower of three rare-earth metals, namely, Sc, Y, and La, follows a general trend that has been established earlier in lanthanides, and addressed to a s → d electron transfer. Europium and ytterbium, on the contrary, showed a peculiar high-pressure behavior of the thermopower with peaks at near 0.7–1 GPa for Eu and 1.7–2.5 GPa for Yb. Chromium, manganese, and tin demonstrated a gradual and pronounced lowering of the absolute value of the thermopower with pressure. Above 9–11 GPa, the Seebeck coefficients of Mn and Sn were inverted, from n- to p-type for Mn and from p- to n-type for Sn. The Seebeck effect in iron was rather high as ∼16 μV/K and weakly varied with pressure up to ∼11 GPa. Above ∼11 GPa, it started to drop dramatically with pressure to highest pressure achieved 18 GPa. Upon decompression cycle the thermopower of iron returned to the original high values but demonstrated a wide hysteresis loop. We related this behavior in iron to the known bcc (α-Fe) → hcp (ε-Fe) phase transition, and proposed that the thermoelectricity of the α-Fe phase is mainly contributed by the spin Seebeck effect, likewise, the thermoelectricity of the ε-Fe phase—by the conventional diffusion thermopower. We compare the pressure dependencies of the thermopower for different groups of metals and figure out some general trends in the thermoelectricity of metals under applied stress.
36 MATERIALS SCIENCE↗
Response of complex networks to compression: Ca, La, and Y aluminoborosilicate glasses formed from liquids at 1 to 3 GPa pressures
Aluminoborosilicate glasses containing relatively high field strength modifiers (Ca, La, and Y) have been compressed at pressures up to 3 GPa and near the glass transition temperature (T{sub g}) and quenched to room temperature at high pressure followed by decompression. Structural changes were quantified with high-resolution {sup 27}Al and {sup 11}B MAS nuclear magnetic resonance at 14.1–18.8 T. The changes with pressure in Al and B coordinations in the recovered samples are quite large with more than 50% decreases in tetrahedral aluminum ({sup IV}Al) and 200%-300% increases in tetrahedral boron ({sup IV}B). Glasses with higher field strength modifiers (La and Y) contain more high coordinated aluminum ({sup V,V} {sup I}Al) at all pressures studied. More high coordinated boron also correlates with higher field strength modifier if all three compositions are compared on an isothermal basis. Although lowering fictive temperature and increasing pressure both increase Al and B coordinations, our study shows that the actual mechanisms for structural changes are most probably different for temperature and pressure effects. Using a rough thermodynamic model to extrapolate to higher pressures, it appears that a simple non-bridging oxygen (NBO) consumption mechanism is not sufficient to convert all the aluminum to octahedral and boron to tetrahedral coordination, suggesting other mechanisms for structural changes could occur at high pressure as NBO becomes depleted.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Spallation as a dominant source of pusher-fuel and hot-spot mix in inertial confinement fusion capsules
We suggest that a potentially dominant but previously neglected source of pusher-fuel and hot-spot “mix” may have been the main degradation mechanism for fusion energy yields of modern inertial confinement fusion (ICF) capsules designed and fielded to achieve high yields — not hydrodynamic instabilities. This potentially dominant mix source is the spallation of small chunks or “grains” of pusher material into the fuel regions whenever (1) the solid material adjacent to the fuel changes its phase by nucleation, and (2) this solid material spalls under shock loading and sudden decompression. Finally, we describe this mix mechanism, support it with simulations and experimental evidence, and explain how to eliminate it and thereby allow higher yields for ICF capsules and possibly ignition at the National Ignition Facility.
42 ENGINEERING↗
In situ high pressure investigations on metastable BiBO{sub 3}
Synchrotron based angle dispersive x-ray diffraction (ADXRD) studies were performed on metastable crystalline bismuth orthoborate (BiBO{sub 3}) up to 14.5 GPa during compression and decompression cycle. These studies revealed that the BiBO{sub 3} is unstable and it converts to Bi{sub 4}B{sub 2}O{sub 9} phase at high pressure. Moreover the transformation is found to be irreversible.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗