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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

High‐Pressure and High‐Temperature Single‐Crystal Elasticity of Cr‐Pyrope: Implications for the Density and Seismic Velocity of Subcontinental Lithospheric Mantle

Abstract Single‐crystal X‐ray diffraction and Brillouin spectroscopy experiments were performed on a natural Cr‐pyrope (Prp 71.0 Alm 12.6 Sps 0.7 Grs 3.5 Uvr 12.2 ) at high pressure and high temperature up to 11.0 GPa and 800 K. Fitting the collected data to the third‐order finite strain equation yields bulk modulus ( K S 0 ), shear modulus ( G 0 ), their pressure ((∂ K S /∂ P ) T and (∂ G /∂ P ) T ) and temperature (( ∂K S /∂T ) P and ( ∂G/∂T ) P ) derivatives, K S 0 = 167.7(8) GPa, G 0 = 91.5(5) GPa, (∂ K S /∂ P ) T = 4.3(1), (∂ G /∂ P ) T = 1.4(1), ( ∂K S /∂T ) P = − 0.0175(1) GPa/K and ( ∂G/∂T ) P = − 0.0073(1) GPa/K. Using the obtained results, we examined whether the elastic properties of the Cr‐pyrope can be accurately calculated from those of endmembers including pyrope, almandine, grossular, and uvarovite assuming a linear relationship between elastic properties and composition (end‐member model). The results indicate that the end‐member model provides a sufficient approximation for the elastic properties of Cr‐pyrope in calculating the density and velocity of the subcontinental lithospheric mantle (SCLM). We modeled the densities and velocities of three typical types of SCLM (Archon, Proton, and Tecton) in order to investigate how the variation of chemical composition influences the SCLM. We obtained that the compositional change from the Archon to the Tecton increases the density of the SCLM significantly, which can be an important prerequisite for SCLM delamination. However, the compositional variation only slightly changes the velocity of the SCLM and the change is within the uncertainty of the calculation. Moreover, in comparison to the velocity, ρ / V P and ρ / V S are much more sensitive to the compositional change of the SCLM.

Xu, Jingui↗
DOE OSTI2020

Optimizing hybrid rotational femtosecond/picosecond coherent anti-Stokes Raman spectroscopy in nitrogen at high pressures and temperatures

We demonstrate the use of hybrid rotational femtosecond/picosecond (fs/ps) coherent anti-Stokes Raman spectroscopy (HR-CARS) as a technique for temperature measurements in nitrogen gas at high pressures and temperatures. A broadband pulse shaper-adjusted 42 fs pulse interacts with a narrow-bandwidth, frequency-upconverted 5.5 ps pulse in a cell containing N 2 at pressures of 1–70 atm and temperatures of 300–1000 K. A computational code is used to model spectra and fit experimental results to obtain best-fit temperatures. We demonstrate good qualitative fits as well as good accuracy and precision between thermocouple measured and best-fit temperatures over the explored pressure and temperature regimes. The overall average percentage temperature difference between thermocouple measurements and best-fit temperatures is − <#comment/> 0 . 3 % <#comment/> with a standard deviation of 7.1%, showing the suitability of HR-CARS for characterizing high-pressure and -temperature environments.

Torge Mecker, Nils (ORCID:0000000238977170)↗
DOE OSTI2020

The Viscosity and Atomic Structure of Volatile-Bearing Melilititic Melts at High Pressure and Temperature and the Transport of Deep Carbon

Understanding the viscosity of mantle-derived magmas is needed to model their migration mechanisms and ascent rate from the source rock to the surface. High pressure–temperature experimental data are now available on the viscosity of synthetic melts, pure carbonatitic to carbonate–silicate compositions, anhydrous basalts, dacites and rhyolites. However, the viscosity of volatile-bearing melilititic melts, among the most plausible carriers of deep carbon, has not been investigated. In this study, we experimentally determined the viscosity of synthetic liquids with ~31 and ~39 wt% SiO 2 , 1.60 and 1.42 wt% CO 2 and 5.7 and 1 wt% H 2 O, respectively, at pressures from 1 to 4.7 GPa and temperatures between 1265 and 1755 °C, using the falling-sphere technique combined with in situ X-ray radiography. Our results show viscosities between 0.1044 and 2.1221 Pa·s, with a clear dependence on temperature and SiO 2 content. The atomic structure of both melt compositions was also determined at high pressure and temperature, using in situ multi-angle energy-dispersive X-ray diffraction supported by ex situ microFTIR and microRaman spectroscopic measurements. Our results yield evidence that the T–T and T–O (T = Si,Al) interatomic distances of ultrabasic melts are higher than those for basaltic melts known from similar recent studies. Based on our experimental data, melilititic melts are expected to migrate at a rate ~from 2 to 57 km·yr -1 in the present-day or the Archaean mantle, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Electrical conductivity of Sn at high pressure and temperature

To date, temperature and conductivity have many outstanding implications in extreme environments but are yet to be fully understood under high pressure and temperature dynamic conditions. Here, we introduce an approach to provide high quality electrical conductivity results under dynamic loading conditions. Emphasis is given to address the skin depth effect's influence in a dynamic loading experiment by using thin films. The thin film samples in this study were at least 100 times thinner than previous samples in dynamic electrical conductivity experiments, increasing the current density to its full potential across the sample's entire cross section. Consideration of the skin depth accounts for at minimum a 4× scaling factor to the final electrical conductivity result that has been neglected in previous dynamic electrical conductivity studies. We also obtained improved signal-to-noise ratio with custom diagnostics optimized for better electrical impedance matching. Furthermore, these considerations were applied to Sn to assess electrical conductivity at elevated pressure and temperature. The high signal-to-noise ratio with reduced skin depth influence results in Sn allowing observation of the conductivity changes related to solid-to-solid and solid-to-liquid phase transitions. Additionally, we calculate the Sn thermal conductivity using the Wiedemann-Franz law for our experiments and compare against thermal transport dependent temperature measurements from previous work.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The phase diagram of Ti-6Al-4V at high-pressures and high-temperatures

We report results from a series of diamond-anvil-cell synchrotron x-ray diffraction and large-volume-press experiments, and calculations, to investigate the phase diagram of commercial polycrystalline high-strength Ti-6Al-4V alloy in pressure–temperature space. Up to ~30 GPa and 886 K, Ti-6Al-4V is found to be stable in the hexagonal-close-packed, or α phase. The effect of temperature on the volume expansion and compressibility of α–Ti-6Al-4V is modest. The martensitic α → ω (hexagonal) transition occurs at ~30 GPa, with both phases coexisting until at ~38–40 GPa the transition to the ω phase is completed. Between 300 K and 844 K the α → ω transition appears to be independent of temperature. ω–Ti-6Al-4V is stable to ~91 GPa and 844 K, the highest combined pressure and temperature reached in these experiments. Pressure–volume–temperature equations-of-state for the α and ω phases of Ti-6Al-4V are generated and found to be similar to pure Ti. A pronounced hysteresis is observed in the ω–Ti-6Al-4V on decompression, with the hexagonal structure reverting back to the α phase at pressures below ~9 GPa at room temperature, and at a higher pressure at elevated temperatures. Based on our data, we estimate the Ti-6Al-4V α–β–ω triple point to occur at ~900 K and 30 GPa, in good agreement with our calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Thermal equation of state for zoisite: Implications for the transportation of water into the upper mantle and the high-velocity anomaly in the Farallon plate

Seismic tomography studies have revealed a high-velocity anomaly at depths between 100 km and 300 km in the Farallon plate. However, the reasons for the high-velocity anomaly continue to be debated. An analysis of the mineral proportions of eclogites exhumed from the Farallon plate shows that the average amount of zoisite in eclogite is ∼16.0 vol%. Therefore, the presence of zoisite eclogite needs to be considered to explain the high-velocity anomaly of the Farallon plate. However, the thermal equation of state and stability of zoisite have not been fully investigated under high pressure−temperature (P-T) conditions. We investigated the high-pressure and high-temperature behavior of natural zoisite utilizing synchrotron single crystal-X-ray diffraction (XRD). The results indicate that zoisite is metastable up to 24.8 GPa and 700 K. We obtained the ambient unit-cell volume V0 = 901.26(3) Å3 by synchrotron single crystal-XRD measurement. We also fitted the pressure-volume-temperature data to a high-temperature Birch-Murnaghan equation of state and obtained the zero-pressure bulk modulus K0 = 134.7(8) GPa, the temperature derivative of the bulk modulus (∂K/∂T)P = −0.011(4) GPa/K, and the thermal expansion coefficients α0V = 1.9(7) × 10−5 K−1 and α1V = 3(2) × 10−8 K−2 when the pressure derivative of bulk modulus (K′0) is fixed at 4. By incorporating the results from previous studies, we calculated the density and bulk sound velocity profiles of zoisite eclogite along the Farallon plate geotherm. Finally, we infer that zoisite could carry water to depths of ∼300 km within cold subducting slabs and that the bulk sound velocity of typical zoisite eclogite with ∼61.0 vol% omphacite, ∼23.0 vol% garnet, and ∼16.0 vol% zoisite could cause the high-velocity anomalies at depths of 100−300 km in the Farallon plate.

Geology↗
DOE OSTI2020

Equations of state, phase relations, and oxygen fugacity of the Ru-RuO 2 buffer at high pressures and temperatures

Experimental studies and measurements of inclusions in diamonds show that ferric iron components are increasingly stabilized with depth in the mantle. To determine the thermodynamic stability of such components, their concentration needs to be measured at known oxygen fugacities. The metal-oxide pair Ru and RuO 2 are ideal as an internal oxygen fugacity buffer in high-pressure experiments. Both phases remain solid to high temperatures and react minimally with silicates, only exchanging oxygen. To calculate oxygen fugacities at high pressure and temperature, however, requires information on the phase relations and equation of state properties of the solid phases. We have made in situ synchrotron X-ray diffraction measurements in a multi-anvil press on mixtures of Ru and RuO 2 to 19.4 GPa and 1473 K with which we have determined phase relations of the RuO 2 phases and derived thermal equations of state (EoS) parameters for both Ru and RuO 2 . Rutile-structured RuO 2 was found to undergo two phase transformations, first at ~7 GPa to an orthorhombic structure and then above 12 GPa to a cubic structure. The phase boundary of the cubic phase was constrained for the first time at high pressure and temperature. We have derived a continuous Gibbs free energy expression for the tetragonal and orthorhombic phases of RuO 2 by fitting the second-order phase transition boundary and P-V-T data for both phases, using a model based on Landau theory. The transition between the orthorhombic and cubic phases was then used along with EoS terms derived for both phases to determine a Gibbs free energy expression for the cubic phase. We have used these data to calculate the oxygen fugacity of the Ru + O 2 = RuO 2 equilibrium, which we have parameterized as a single polynomial across the stability fields of all three phases of RuO 2 . The expression is log 10 f O 2 (Ru – RuO 2 ) = (7.782 – 0.00996P + 0.001932P 2 – 3.76 × 10 –5 P 3 ) + (–13 763 + 592P – 3.955P 2 )/T + (–1.05 × 10 6 – 4622P)/T 2 , which should be valid from room pressure up to 25 GPa and 773–2500 K, with an estimated uncertainty of 0.2 log units. Our calculated fO 2 is shown to be up to 1 log unit lower than estimates that use previous expressions or ignore EoS terms.

Armstrong, Katherine↗
DOE OSTI2021

Pressure-induced high-temperature superconductivity retained without pressure in FeSe single crystals

To raise the superconducting-transition temperature (T c ) has been the driving force for the long-sustained effort in superconductivity research. Recent progress in hydrides with T c s up to 287 K under pressure of 267 GPa has heralded a new era of room temperature superconductivity (RTS) with immense technological promise. Indeed, RTS will lift the temperature barrier for the ubiquitous application of superconductivity. Unfortunately, formidable pressure is required to attain such high T c s. The most effective relief to this impasse is to remove the pressure needed while retaining the pressure-induced T c without pressure. Here, we show such a possibility in the pure and doped high-temperature superconductor (HTS) FeSe by retaining, at ambient pressure via pressure quenching (PQ), its T c up to 37 K (quadrupling that of a pristine FeSe at ambient) and other pressure-induced phases. We have also observed that some phases remain stable without pressure at up to 300 K and for at least 7 d. The observations are in qualitative agreement with our ab initio simulations using the solid-state nudged elastic band (SSNEB) method. We strongly believe that the PQ technique developed here can be adapted to the RTS hydrides and other materials of value with minimal effort.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

High-Entropy Borides under Extreme Environment of Pressures and Temperatures

The high-entropy transition metal borides containing a random distribution of five or more constituent metallic elements offer novel opportunities in designing materials that show crystalline phase stability, high strength, and thermal oxidation resistance under extreme conditions. We present a comprehensive theoretical and experimental investigation of prototypical high-entropy boride (HEB) materials such as (Hf, Mo, Nb, Ta, Ti)B2 and (Hf, Mo, Nb, Ta, Zr)B2 under extreme environments of pressures and temperatures. The theoretical tools include modeling elastic properties by special quasi-random structures that predict a bulk modulus of 288 GPa and a shear modulus of 215 GPa at ambient conditions. HEB samples were synthesized under high pressures and high temperatures and studied to 9.5 GPa and 2273 K in a large-volume pressure cell. The thermal equation of state measurement yielded a bulk modulus of 276 GPa, in excellent agreement with theory. The measured compressive yield strength by radial X-ray diffraction technique in a diamond anvil cell was 28 GPa at a pressure of 65 GPa, which is a significant fraction of the shear modulus at high pressures. The high compressive strength and phase stability of this material under high pressures and high temperatures make it an ideal candidate for application as a structural material in nuclear and aerospace fields.

36 MATERIALS SCIENCE↗
DOE OSTI2021

High‐Pressure Phase Stability and Thermoelastic Properties of Iron Carbonitrides and Nitrogen in the Deep Earth

Abstract Iron‐dominant metallic phases are likely the primary hosts for nitrogen in the reduced deep Earth, hence the storage of nitrogen in the lower mantle and the core is governed by the behavior of the Fe‐N‐C system at high temperatures and pressures. In this study, phase transitions and thermoelastic properties of iron carbonitrides were investigated at high pressure‐temperature conditions by diamond anvil cell experiments and first‐principles calculations. Experimental data revealed no phase transition in ε ‐type Fe 4 (N 0.6 C 0.4 ) or Fe 7 (N 0.75 C 0.25 ) 3 up to 60 GPa at room temperature. At high temperature, Fe 7 (N 0.75 C 0.25 ) 3 transforms into the Fe 3 C‐type phase at ∼27 GPa, and then into the Fe 7 C 3 ‐type phase at ∼45 GPa, which is also corroborated by our theoretical calculations. We found that the phase stability of iron carbonitrides mainly depends on the N/C ratio, and the elastic properties of iron carbonitrides are dominantly affected by the Fe/(N+C) ratio. Iron carbonitrides with diverse structures may be the main host for nitrogen in the deep mantle. Some iron carbonitride inclusions in lower mantle diamonds could be the residue of the primordial mantle or originate from subducted nitrogen‐bearing materials, rather than iron‐enriched phases of the outer core. In addition, our experiments confirmed the existence of Fe 7 C 3 ‐type Fe 7 C 3 ‐Fe 7 N 3 solid solutions above 40 GPa. Fe 7 C 3 ‐type Fe 7 (C, N) 3 has comparable density and thermoelastic properties to its isostructural endmembers and may be a promising candidate constituent of the Earth's inner core.

Huang, Shengxuan↗
DOE OSTI2024

In Situ Determination of Thermoelastic Properties of Magnesite at High Pressure and Temperature With Implications to Seismic Detectability of Moderately Carbonated Lithologies in the Earth's Mantle

Abstract Subduction of carbonate‐bearing oceanic plates into Earth's interior recycles carbon from the surface to the deep mantle. The subducted carbonates can significantly affect mantle properties and dynamics. Magnesite is recognized as one of the major potential carbon hosts in the deep mantle because of its stability up to deep lower mantle conditions. However, despite many previous studies on the equation of state and elastic properties of magnesite, large discrepancies still exist for its elastic moduli and their pressure and temperature derivatives. Here we report in situ density and elastic wave velocity measurements on a natural magnesite at simultaneous high pressure‐temperature conditions up to ∼8 GPa–1073 K in a multi‐anvil apparatus using ultrasonic and synchrotron X‐ray techniques. Global fitting of the data set to finite strain equations yieldsK S0 = 114.0 ± 1.2 GPa, = 4.9 ± 0.3, = (−0.019 ± 0.002) GPa/K,G 0 = 68.6 ± 0.4 GPa,G′ = 1.6 ± 0.1, and = (−0.018 ± 0.001) GPa/K. Compared to other major upper mantle and transition zone minerals, magnesite has intermediateV P , the lowestV S , and the lowest density. Thus, magnesite possesses higherV P /V S ratio than other mantle minerals in normal mantle regions, whereas this feature is less pronounced in subduction zone environments. Modeling of the velocity profiles of carbonated lithologies along different geotherms suggests that moderately‐enriched magnesite domains are unlikely to be detected seismically in the Earth's mantle.

Geochemistry & Geophysics↗
DOE OSTI2021

High-temperature high-pressure microfluidic system for rapid screening of supercritical CO 2 foaming agents

CO 2 foam helps to increase the viscosity of CO 2 flood fluid and thus improve the process efficiency of the anthropogenic greenhouse gas’s subsurface utilization and sequestration. Successful CO 2 foam formation mandates the development of high-performance chemicals at close to reservoir conditions, which in turn requires extensive laboratory tests and evaluations. This work demonstrates the utilization of a microfluidic reservoir analogue for rapid evaluation and screening of commercial surfactants (i.e., Cocamidopropyl Hydroxysultaine, Lauramidopropyl Betaine, Tallow Amine Ethoxylate, N,N,N' Trimethyl-N'-Tallow-1,3-diaminopropane, and Sodium Alpha Olefin Sulfonate) based on their performance to produce supercritical CO 2 foam at high salinity, temperature, and pressure conditions. The microfluidic analogue was designed to represent the pore sizes of the geologic reservoir rock and to operate at 100 °C and 13.8 MPa. Values of the pressure drop across the microfluidic analogue during flow of the CO 2 foam through its pore network was used to evaluate the strength of the generated foam and utilized only milliliters of liquid. The transparent microfluidic pore network allows in-situ quantitative visualization of CO 2 foam to calculate its half-life under static conditions while observing if there is any damage to the pore network due to precipitation and blockage. The microfluidic mobility reduction results agree with those of foam loop rheometer measurements, however, the microfluidic approach provided more accurate foam stability data to differentiate the foaming agent as compared with conventional balk testing. The results obtained here supports the utility of microfluidic systems for rapid screening of chemicals for carbon sequestration or enhanced oil recovery operations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Insights on the dissolution of water in an albite melt at high pressures and temperatures from a direct structural analysis

The water dissolution mechanism in silicate melts under high pressures is not well understood. Here we present the first direct structure investigation of a water-saturated albite melt to monitor the interactions between water and the network structure of silicate melt at the molecular level. In situ high-energy X-ray diffraction was carried out on the NaAlSi 3 O 8 -H 2 O system at 800 °C and 300 MPa, at the Advanced Photon Source synchrotron facility. The analysis of the X-ray diffraction data was augmented with classical Molecular Dynamics simulations of a hydrous albite melt, incorporating accurate water-based interactions. The results show that metal–oxygen bond breaking at the bridging sites occurs overwhelmingly at the Si site upon reaction with H 2 O, with subsequent Si–OH bond formation and negligible Al–OH formation. Furthermore, we see no evidence for the dissociation of the Al 3+ ion from the network structure upon breaking of the Si–O bond in the hydrous albite melt. The results also indicate that the Na + ion is an active participant in the modifications of the silicate network structure of the albite melt upon water dissolution at high P–T conditions. We do not find evidence for the Na + ion dissociating from the network structure upon depolymerization and subsequent formation of NaOH complexes. Instead, our results show that the Na + ion persists as a structure modifier with a shift away from Na–BO bonding to an increase in the extent of Na-NBO bonding, in parallel with pronounced depolymerization of the network. Our MD simulations show that the Si–O and Al–O bond lengths are expanded by about 6% in the hydrous albite melt compared to those of the dry melt at high P–T conditions. The changes in the network silicate structure of a hydrous albite melt at high pressure and temperature, as revealed in this study, must be considered in the advancement of water dissolution models of hydrous granitic (or alkali aluminosilicate) melts.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Rheology characterization of ionic liquids under high pressure and high temperature

Ionic liquids (ILs) are liquid salts that exist at or below ambient temperatures and are composed of ion pairs. They offer promising alternatives to toxic, hazardous, highly flammable, and volatile solvents in various applications such as solution preparation, dispersion, gel formation, composites, and polymer melts. ILs possess unique and interesting characteristics, including excellent chemical and thermal stability and low vapor pressures. Understanding the rheological properties of ILs is essential to optimizing IL performance. This paper presents a comparative analysis of the rheological properties of two ionic liquids, Nsingle bondHexylpyridinium tetrafluoroborate (HPyBF4) and Nsingle bondHexylpyridinium bromide (HPyBr), under different shear rates, temperatures, and pressures. Rheological measurements were performed under varying controlled pressure and temperature conditions. The experimental investigation covered a pressure range of 689–12,411 kPa [100–1800 psi] and a temperature range from room temperature up to 522 kelvin (K) [480°F]. The primary objective is to explore and compare the flow behavior and viscoelastic characteristics of HPyBF4 and HPyBr under high-pressure and high-temperature conditions. The experimental data showed that HPyBF4 and HPyBr exhibited shear-thinning behavior, and pressure had an insignificant effect on rheology compared to the temperature effect. Under the same testing conditions, HPyBr showed higher shear stress and viscosity than HPyBF4. This research significantly contributes to the improved understanding of the rheological behavior of these specific ionic liquids and their suitability for diverse industrial and scientific applications, particularly in high-pressure and high-temperature environments.

15 GEOTHERMAL ENERGY↗
DOE OSTI2024

Overview of On-Line Optical Measurements at High Pressure for Flue Gases, Particulates and Acid-dew Point of Pressurized Oxy-Combustion

Optical flow cells are critical measurement interfaces, yet sampling under harsh conditions — high pressure, high temperature, particles, moisture, or corrosive gases — makes it difficult to maintain optical quality without perturbing the measurement. To address this challenge, a new flow cell was developed using a laminar coaxial flow field that separates the purge and sample flows. A dedicated test system was built to evaluate particle size distribution (PSD) measurements using a Malvern Panalytical Insitec analyzer. Results demonstrated that the sample flow alone defines the measurement zone, while the purge flow effectively shields the optical windows from deposition, eliminating sampling bias. The flow cell enables reliable PSD measurement under high pressure and temperature in moist, corrosive environments. As a key demonstration, the instrument was successfully deployed for on-line PSD measurement of flue gas from a 100 kWth pressurized oxy-coal combustor at 15 bara.

Cheng, Mao↗