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At least 613 records · Page 34

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NASA NTRS2009

Ablation and Thermal Response Property Model Validation for Phenolic Impregnated Carbon Ablator

Phenolic Impregnated Carbon Ablator was the heatshield material for the Stardust probe and is also a candidate heatshield material for the Orion Crew Module. As part of the heatshield qualification for Orion, physical and thermal properties were measured for newly manufactured material, included emissivity, heat capacity, thermal conductivity, elemental composition, and thermal decomposition rates. Based on these properties, an ablation and thermal-response model was developed for temperatures up to 3500 K and pressures up to 100 kPa. The model includes orthotropic and pressure-dependent thermal conductivity. In this work, model validation is accomplished by comparison of predictions with data from many arcjet tests conducted over a range of stagnation heat flux and pressure from 107 Watts per square centimeter at 2.3 kPa to 1100 Watts per square centimeter at 84 kPa. Over the entire range of test conditions, model predictions compare well with measured recession, maximum surface temperatures, and in depth temperatures.

Milos, F. S.↗

DOE OSTI2024

Mechanical and poroelastic behavior of porous tuff under drained and undrained conditions

A series of drained and undrained water-saturated constant mean-stress tests were performed to investigate the strength, elasticity, and poroelastic response of a water-saturated high porosity nonwelded tuff. Drained strengths are found to increase with increasing effective confining pressures. Elastic moduli increase with increasing mean stress. Undrained strengths are small due to development of high pore pressures that generate low effective confining pressures. Skempton’s values are pressure dependent and appear to reflect the onset of inelastic deformation. Permeabilities decrease after deformation from ~ 10 –14 to ~ 10 –16 m 2 and are a function of the applied confining pressure. Deformation is dominated by pore collapse, compaction, and intense microfracturing, with the undrained tests favoring microfracture-dominant deformation and the drained tests favoring compaction-dominant deformation. These property determinations and observations are used to develop/parameterize physics-based models for underground explosives testing.

58 GEOSCIENCES↗

DOE OSTI2023

Interplay of structure and magnetism in LuFe 4 ⁢Ge 2 tuned by hydrostatic pressure

Lu⁢Fe 4 ⁢Ge 2 crystallizes in the Zr⁢Fe 4 ⁢Si 2 -type structure, hosting chains of Fe tetrahedra giving rise to geometric frustration and low dimensionality. The compound orders antiferromagnetically at around 36 K accompanied by a simultaneous structural transition from a tetragonal phase to an orthorhombic phase. The hydrostatic pressure dependence of the magnetic and structural transitions is investigated using electrical transport, AC magnetic susceptibility, AC calorimetry, M⁢össbauer, muon-spin relaxation (μ⁢SR), and x-ray-diffraction measurements. External pressure suppresses the first-order transition to the antiferromagnetic phase (AFM1) around 1.8 GPa. The structural transition is largely unaffected by pressure and remains between 30 to 35 K for pressures up to 2 GPa. A second antiferromagnetic phase (AFM2) is observed at higher pressures. The transition from the paramagnetic to the AFM2 phase is of second-order nature and appears to be connected to the structural transition. The magnetic volume fraction obtained from μ⁢SR and M⁢össbauer measurements reveal that the entire sample undergoes magnetic ordering in both magnetic phases. In addition, similar low-temperature muon-precession frequencies in AFM1 and AFM2 phases point at similar ordered moments and magnetic structures in both phases. Our results further indicate enhanced magnetic fluctuations in the pressure-induced AFM2 phase. The experimental observations together with density functional theory calculations suggest that the magnetic- and structural-order parameters in Lu⁢Fe 4 ⁢Ge 2 are linked by magnetic frustration, causing the simultaneous magnetostructural transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2009

Evaluation of the OMI Cloud Pressures Derived from Rotational Raman Scattering by Comparisons with other Satellite Data and Radiative Transfer Simulations

In this paper we examine differences between cloud pressures retrieved from the Ozone Monitoring Instrument (OMI) using the ultraviolet rotational Raman scattering (RRS) algorithm and those from the thermal infrared (IR) Aqua/MODIS. Several cloud data sets are currently being used in OMI trace gas retrieval algorithms including climatologies based on IR measurements and simultaneous cloud parameters derived from OMI. From a validation perspective, it is important to understand the OMI retrieved cloud parameters and how they differ with those derived from the IR. To this end, we perform radiative transfer calculations to simulate the effects of different geophysical conditions on the OMI RRS cloud pressure retrievals. We also quantify errors related to the use of the Mixed Lambert-Equivalent Reflectivity (MLER) concept as currently implemented of the OMI algorithms. Using properties from the Cloudsat radar and MODIS, we show that radiative transfer calculations support the following: (1) The MLER model is adequate for single-layer optically thick, geometrically thin clouds, but can produce significant errors in estimated cloud pressure for optically thin clouds. (2) In a two-layer cloud, the RRS algorithm may retrieve a cloud pressure that is either between the two cloud decks or even beneath the top of the lower cloud deck because of scattering between the cloud layers; the retrieved pressure depends upon the viewing geometry and the optical depth of the upper cloud deck. (3) Absorbing aerosol in and above a cloud can produce significant errors in the retrieved cloud pressure. (4) The retrieved RRS effective pressure for a deep convective cloud will be significantly higher than the physical cloud top pressure derived with thermal IR.

Vasilkov, Alexander↗

DOE OSTI2018

A 2 TiO 5 (A = Dy, Gd, Er, Yb) at High Pressure

Here, the structural evolution of lanthanide A 2 TiO 5 (A = Dy, Gd, Yb, and Er) at high pressure is investigated using synchrotron X-ray diffraction. The effects of A-site cation size and of the initial structure are systematically examined by varying the composition of the isostructural lanthanide titanates, and the structure of dysprosium titanate polymorphs (orthorhombic, hexagonal and cubic), respectively. All samples undergo irreversible high pressure phase transformations, but with different onset pressures depending on the initial structure. While individual phase exhibits different phase transformation histories, all samples commonly experience a sluggish transformation to a defect cotunnite-like ( Pnma ) phase for a certain pressure range. Orthorhombic Dy 2 TiO 5 and Gd 2 TiO 5 form P2 1 am at pressures below 9 GPa and Pnma above 13 GPa. Pyrochlore-type Dy 2 TiO 5 and Er 2 TiO 5 as well as defect-fluorite-type Yb 2 TiO 5 form Pnma at ~ 21 GPa, followed by Im3¯m . Hexagonal Dy 2 TiO 5 forms Pnma directly, although a small amount of remnants of hexagonal Dy 2 TiO 5 is observed even at the highest pressure (~ 55 GPa) reached, indicating a kinetic limitations in the hexagonal Dy 2 TiO 5 phase transformations at high pressure. Decompression of these materials leads to different metastable phases. Most interestingly, a high pressure cubic X-type phase ( Im3¯m ) is confirmed using highresolution transmission electron microscopy on recovered pyrochlore-type Er 2 TiO 5 . The kinetic constraints on this metastable phase yield a mixture of both the X-type phase and amorphous domains upon pressure release. This is the first observation of an X-type phase for an A 2 BO 5 composition at high pressure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Anomalous Sound Velocities of Antigorite at High Pressure and Implications for Detecting Serpentinization at Mantle Wedges

Elastic properties of antigorite are important for interpretation of seismic mapping of serpentinization in the mantle wedge above subducting slabs. The compressional (V P ) and shear (V S ) wave velocities in pure antigorite aggregates were measured simultaneously up to 8.4 GPa by ultrasonic interferometry. We found that V P increases monotonically with pressure while V S increases with pressure up to about 3 GPa but undergoes a negative pressure dependence above 4 GPa. Compared to other mantle minerals, antigorite exhibits significantly lower P and S wave velocities as well as a higher V P /V S ratio at upper mantle pressures. We modeled velocity reductions manifesting through the formation of antigorite in mantle peridotite and provide compelling evidence that seismic anomalies with low-velocity and high V P /V S ratios is caused by varying degrees of serpentinization in subduction zones.

58 GEOSCIENCES↗

DOE OSTI2018

Ultrafast dynamic response of single-crystal β -HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine)

Here, we report experimental and computational studies of shock wave dynamics in single-crystal β-HMX on an ultrafast time scale. Here, a laser-based compression drive (~1 ns in duration; stresses of up to ~40 GPa) is used to propagate shock waves normal to the (110) and (010) lattice planes. Ultrafast time-domain interferometry measurements reveal distinct, time-dependent relationships between the shock wave velocity and particle velocity for each crystal orientation, which suggest evolving physical processes on a sub-nanosecond time scale. To help interpret the experimental data, elastic shock wave response was simulated using a finite-strain model of crystal thermoelasticity. At early propagation times (<500 ps), the model is in agreement with the data, which indicates that the mechanical response is dominated by thermoelastic deformation. The model agreement depends on the inclusion of nonlinear elastic effects in both the spherical and deviatoric stress-strain responses. This is achieved by employing an equation-of-state and a pressure-dependent stiffness tensor, which was computed via atomistic simulation. At later times (>500 ps), the crystal samples exhibit signatures of inelastic deformation, structural phase transformation, or chemical reaction, depending on the direction of wave propagation.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Observed metallization of hydrogen interpreted as a band structure effect

A recent experimental study of the metallization of hydrogen tracked the direct band gap and vibron frequency via infrared measurements up to ~425 GPa (Loubeyre et al (2020 Nature 577 631). Above this pressure, the direct gap has a discontinuous drop to below the minimum experimentally accessible energy (~0.1 eV). The authors suggested that this observation is caused by a structural phase transition between the C2/c-24 molecular phase to another molecular phase such as Cmca-12. Here, through ab initio calculations of pressure dependent vibron frequency and direct band gap, we find that the experimental data is consistent with the C2/c-24 phase up to 425 GPa, and suggest that this consistency extends beyond that pressure. Specifically, we find that qualitative changes in the band structure of the C2/c-24 phase lead to a discontinuous drop of the direct band gap, which can explain the observed drop without a structural transition. In conclusion, this alternative scenario, which naturally explains the absence of hysteresis in the measurements, will hopefully motivate further experimental studies to ascertain the structure of the phase above the high pressure 'phase transition'.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1976

Oceanic lithosphere and asthenosphere - Thermal and mechanical structure

A coupled thermomechanical subsolidus model of the oceanic lithosphere and asthenosphere is developed which includes vertical heat conduction, a temperature-dependent thermal conductivity, heat advection by a horizontal and vertical mass flow that depends on depth and age, contributions of viscous dissipation or shear heating, a linear or nonlinear deformation law relating shear stress and strain rate, as well as a temperature- and pressure-dependent viscosity. The model requires a constant horizontal velocity and temperature at the surface, but zero horizontal velocity and constant temperature at great depths. The depth- and age-dependent temperature, horizontal and vertical velocities, and viscosity structure of the lithosphere and asthenosphere are determined along with the age-dependent shear stress in those two zones. The ocean-floor topography, oceanic heat flow, and lithosphere thickness are deduced as functions of ocean-floor age; seismic velocity profiles which exhibit a marked low-velocity zone are constructed from the age-dependent geotherms and assumed values of the elastic parameters. It is found that simple boundary-layer cooling determines the thermal structure at young ages, while effects of viscous dissipation become more important at older ages.

Schubert, G.↗

NASA NTRS1993

Kinetics of the Reaction C2H + O2 from 193 to 350 K Using Laser Flash Kinetic Infrared Absorption Spectroscopy

Rate coefficients for the reaction C2H + O2 are measured from 193 to 350 K by using transient absorption spectroscopy with an infrared color center laser. Ethynyl radicals are produced by pulsed laser photolysis of C2H2 in a temperature variable flow cell and a tunable color center laser probes the transient removal Of C2H ((bar-X(sup 2))Sigma(+))(0,0,0)) in absorption. The rate coefficient has a slight negative temperature dependence over the range 193-350 K which can be expressed as k(O2) = (1.5 +/- 0.3) x 10(exp -11) exp((230 +/- 36)/T) Cu cm/(Molecule.s). The lack of a pressure dependence under our experimental conditions strongly suggests that the HCCOO* complex is short lived with respect to encountering a collision and rapidly dissociates to products without competition from collisional stabilization to HCCOO or collisionally induced dissociation to reactants.

Opansky, Brian J.↗

NASA NTRS2007

Finite Element Simulation of Solid Rocket Booster Separation Motors During Motor Firing

One of the toughest challenges facing Solid Rocket Booster (SRB) engineers is to ensure that any design changes made to the Shuttle-Derived Booster Separation Motors (BSM) for future space exploration vehicles is able to withstand the increasingly hostile motor firing environment without cracking its critical component - the graphite throat. This paper presents a critical analysis methodology and techniques for assessing effects of BSM design changes with great accuracy and precision. For current Space Shuttle operation, the motor firing occurs at SRB separation - approximately 125 seconds after Shuttle launch at an altitude of about 28 miles. The motor operation event lasts about two seconds, however, the surface temperature of the graphite throat increases approximately 3400 F in less than one second with a corresponding increase in surface pressure of approximately 2200 pounds per square inch (psi) in less than one-tenth of a second. To capture this process fully and accurately, a two-phase sequentially coupled thermal-mechanical finite element approach was developed. This method allows the time- and location-dependent pressure fields to interact with the spatial-temporal thermal fields throughout the operation. The material properties of graphite throat are orthotropic and temperature-dependent. The analysis involves preload and multiple body contacts.

Yu. Weiping↗

DOE OSTI2023

Viscosity anomaly of a metallic glass-forming liquid under high pressure

Viscosity, as a critical property closely associated with the glass-forming ability of a liquid, has been extensively studied with varying temperatures. However, its pressure dependence has not been well explored yet due to experimental difficulties. Here, we measured the viscosity of a metallic glass-forming liquid, Zr 46 Cu 37.6 Ag 8.4 Al 8 , at pressures up to 6.1 GPa above the melting points by falling-sphere viscometry with ultrafast synchrotron x-ray imaging. Overall, the viscosity increases with pressure, while surprisingly, there is an abrupt drop between 3.2 GPa and 3.7 GPa, indicating the possible existence of a pressure-induced liquid-to-liquid transition. Pressure could change the short- and medium-range orders in the multicomponent glass-forming liquid, as suggested by the different crystalline outcomes after cooling to room temperature at high- and low-pressure ranges. In conclusion, our work extended the viscosity investigation of metallic glass-forming liquids to the high-pressure regime, which will expand our understanding of liquid-liquid transitions and metallic glass formation.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Using first-principles calculations to screen for fragile magnetism: Case study of LaCrGe 3 and LaCrSb 3

In this study, we present a coupled experimental/theoretical investigation of pressure effect on the ferromagnetism of LaCrGe 3 and LaCrSb 3 compounds. The magnetic, electronic, elastic, and mechanical properties of LaCrGe 3 and LaCrSb 3 at ambient condition are studied by first-principles density-functional theory calculations. The pressure dependences of the magnetic properties of LaCrGe 3 and LaCrSb 3 are also investigated. The ferromagnetism in LaCrGe 3 is rather fragile, with a ferro- to paramagnetic transition at a relatively small pressure (around 7 GPa from our calculations, and 2 GPa in experiments). The key parameter controlling the magnetic properties of LaCrGe 3 is found to be the proximity of the peak of Cr density of states to the Fermi level, a proximity that is strongly correlated with the distance between Cr atoms along the c axis, suggesting that there would be a simple way to suppress magnetism in systems with one-dimensional arrangement of magnetic atoms. By contrast, the ferromagnetism in LaCrSb 3 is not fragile. In conclusion, our theoretical results are consistent with our experimental results and demonstrate the feasibility of using first-principles calculations to aid experimental explorations in screening for materials with fragile magnetism.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Pressure-temperature phase diagram of the EuRbFe 4 As 4 superconductor

The pressure dependencies of the magnetic and superconducting transitions, as well as that of the superconducting upper critical eld are reported for single crystalline EuRbFe 4 As 4 . Resistance measurements were performed under hydrostatic pressures up to 6.21 GPa and in magnetic elds up to 9 T. Zero- eld-cool magnetization measurements were performed under hydrostatic pressures up to 1.24 GPa under 20 mT applied eld. Superconducting transition temperature, T c , up to 6.21 GPa and magnetic transition temperature, T M , up to 1.24 GPa were obtained and a pressure-temperature phase diagram was constructed. Our results show that Tc is monotonically suppressed upon increasing pressure. T M is linearly increased up to 1.24 GPa. For the studied pressure range, no signs of the crossing of T M and T c lines are observed. The normalized slope of the superconducting upper critical eld is gradually suppressed with increasing pressure, which may be due to the continuous change of Fermi-velocity v F with pressure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Pressure-induced structural phase transformation in cobalt(II) dicyanamide

In situ synchrotron powder diffraction has been used to probe the pressure-dependent structural properties of the magnetic molecular framework material Co(dca) 2 [dca = dicyanamide or N(CN) 2 - ]. An orthorhombic ( Pmnn ) to monoclinic ( P 2 1 / n ) transformation to a high-pressure phase, namely γ-Co(dca) 2 , occurs at 1.1 GPa. Structural determination of γ-Co(dca) 2 shows that the rutile-like topology of the pristine material is retained at high pressures, with the lower symmetry allowing a progression of volume-reducing structural distortions. γ-Co(dca) 2 was stable at the maximum pressure measured of 4.2 GPa. Both phases were soft, with bulk moduli ( B 0 ) for α-Co(dca) 2 and γ-Co(dca) 2 of 13.15 (18) and 9.0 (6) GPa, respectively. Modest uniaxial negative linear compressibility ( K ) of the order of -4 TPa -1 was observed over the entire measured pressure range.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

First-principles theory for cerium predicts three distinct face-centered cubic phases

We show results from first-principles calculations for cerium at very high compressions. These reveal a most remarkable behavior in a material; depending on atomic volume, cerium adopts three distinct face-centered cubic (fcc) phases driven by different physical mechanisms. The two well-known a and phases are vigorously debated in the literature, but we focus on the a phase as a metal with delocalized character of the 4f electron. The ultimate high compression fcc phase, here named ω, is driven partly by electrostatics. Our density-functional theory (DFT) study excellently reproduces the experimentally known compression behavior of cerium up to a few Mbar but goes beyond those pressures with structural transitions to tetragonal, hexagonal, and cubic (fcc) phases occurring before 100 Mbar (10000 GPa or 10 TPa). The 4f-electron contribution to the chemical bonding is shown to rule phase transitions and compressibility. The change of 4f occupation nicely explains the pressure dependence of the structural axial ratio in the tetragonal phase. At very high pressure, structures known at low pressures return because of band broadening, electrostatic ion repulsion, and an increase in hybridization between states that under normal conditions can be considered core (atomic like) states and the valence-band states.

36 MATERIALS SCIENCE↗

NASA NTRS1993

Thermal expansivity, bulk modulus, and melting curve of H2O-ice VII to 20 GPa

Equation of state properties of ice VII and fluid H2O at high pressures and temperatures have been studied experimentally from 6 to 20 GPa and 300-700 K. The techniques involve direct measurements of the unit-cell volume of the solid using synchrotron X-ray diffraction with an externally heated diamond-anvil cell. The pressure dependencies of the volume and bulk modulus of ice VII at room temperature are in good agreement with previous synchrotron X-ray studies. The thermal expansivity was determined as a function of pressure and the results fit to a newly proposed phenomenological relation and to a Mie-Gruneisen equation of state formalism. The onset of melting of ice VII was determined directly by X-ray diffraction at a series of pressures and found to be in accord with previous volumetric determinations. Thermodynamic calculations based on the new data are performed to evaluate the range of validity of previously proposed equations of state for fluid water derived from static and shock-wave compression experiments and from simulations.

Fei, Yingwei↗

DOE OSTI2018

Experimental and theoretical studies on the elasticity of tungsten to 13 GPa

Compressional (V_P) and shear wave (V_S) velocities of polycrystalline tungsten have been measured up to ~13 GPa at room temperature using ultrasonic interferometry in a multi-anvil apparatus. Using finite strain equation of state approaches, the elastic bulk and shear moduli and their pressure dependences are derived yielding $K_{S0}$= 325.9 ± 4.8 GPa, $G_0$ =164.1±2.5 GPa, $K^{'}_{S0}$ =3.65 ± 0.05 and $G^{'}_0$ =1.28 ± 0.02. On the basis of the current experimental data, the high-pressure behavior of Young’s modulus, Poisson’s ratio and ductility/brittleness for tungsten are also investigated. Complementary to the experimental data, the single crystal elastic constants, as well as the elastic anisotropy of tungsten are computed using density functional theory (DFT). The Voigt-Reuss-Hill average of the bulk and shear moduli calculated using the single crystal elastic constants from DFT are found comparable to the current experimental results within about 5%. Here, the present study offers a dataset for the elasticity of polycrystalline bcc tungsten to a maximum pressure more than 25-fold higher than other previous ultrasonic studies, which can further our understanding about the elastic, mechanical and electronic properties of tungsten under extreme conditions as well as thermodynamic modelling of its alloys.

36 MATERIALS SCIENCE↗