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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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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Dissolving salt is not equivalent to applying a pressure on water

Abstract Salt water is ubiquitous, playing crucial roles in geological and physiological processes. Despite centuries of investigations, whether or not water’s structure is drastically changed by dissolved ions is still debated. Based on density functional theory, we employ machine learning based molecular dynamics to model sodium chloride, potassium chloride, and sodium bromide solutions at different concentrations. The resulting reciprocal-space structure factors agree quantitatively with neutron diffraction data. Here we provide clear evidence that the ions in salt water do not distort the structure of water in the same way as neat water responds to elevated pressure. Rather, the computed structural changes are restricted to the ionic first solvation shells intruding into the hydrogen bond network, beyond which the oxygen radial-distribution function does not undergo major change relative to neat water. Our findings suggest that the widely cited pressure-like effect on the solvent in Hofmeister series ionic solutions should be carefully revisited.

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

Pressure-induced charge orders and their postulated coupling to magnetism in hexagonal multiferroic LuFe 2 O 4

Hexagonal LuFe 2 O 4 is a promising charge order (CO) driven multiferroic material with high charge and spin-ordering temperatures. The coexisting charge and spin orders on Fe 3+ /Fe 2+ sites result in magnetoelectric behaviors, but the coupling mechanism between the charge and spin orders remains elusive. Here, by tuning external pressure, we reveal three charge-ordered phases with suggested correlation to magnetic orders in LuFe 2 O 4 : (i) a centrosymmetric incommensurate three-dimensional CO with ferrimagnetism, (ii) a non-centrosymmetric incommensurate quasi-two-dimensional CO with ferrimagnetism, and (iii) a centrosymmetric commensurate CO with antiferromagnetism. Experimental in situ single-crystal X-ray diffraction and X-ray magnetic circular dichroism measurements combined with density functional theory calculations suggest that the charge density redistribution caused by pressure-induced compression in the frustrated double-layer [Fe 2 O 4 ] cluster is responsible for the correlated spin-charge phase transitions. The pressure-enhanced effective Coulomb interactions among Fe-Fe bonds drive the frustrated (1/3, 1/3) CO to a less frustrated (1/4, 1/4) CO, which induces the ferrimagnetic to antiferromagnetic transition. Our results not only elucidate the coupling mechanism among charge, spin, and lattice degrees of freedom in LuFe 2 O 4 , but also provide a new way to tune the spin-charge orders in a highly controlled manner.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Substantial influence of vapour buoyancy on tropospheric air temperature and subtropical cloud

The molar mass of water vapor is less than that of dry air, making humid air lighter than dry air at the same temperature and pressure. This effect is known as vapor buoyancy and has been considered negligibly small in large-scale climate dynamics. Here we use theory, reanalysis data, and a hierarchy of climate models to show that vapor buoyancy has a similar magnitude to thermal buoyancy in the tropical free troposphere. We further show that vapor buoyancy makes cold air rise and increases subtropical stratiform low clouds by up to 70% of its climatological value. However, some widely used climate models fail to represent vapor buoyancy in the governing equations. Further, this flaw leads to inaccurate simulations of cloud distributions—the largest uncertainty in predicting climate change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Two-dimensional diamonds from sp 2 -to- sp 3 phase transitions

The ability to change material properties through phase engineering has long been sought, with the goal of ad hoc tunability of the physical and chemical properties of the transformed phases. The synthesis and study of graphene have made it possible to explore the mechanisms of 2D phase transformations, opening up paths towards the formation of 2D diamond and diamond thin films. This Review examines the state-of-the-art phase transformations in 2D graphitic systems and beyond. The theoretical models formulated to describe the sp2-to-sp3 transitions from graphene to 2D diamond and the experimental processes developed to induce the transition to 2D diamond are discussed, focusing on the transformations induced by chemical functionalization and pressure. The effects of different structural and environmental factors on the evolution of the phase transformations and on the properties of the transformed diamond phases are explored. Without comprehensively reviewing phase transitions in all 2D materials, we briefly mention hexagonal boron nitride, phosphorene, transition metal dichalcogenides and MXenes systems. Lastly, the Review delves into the technologies and applications of phase transformations in 2D materials and the opportunities for this field.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Strong enhancement of magnetic ordering temperature and structural/valence transitions in EuPd 3 S 4 under high pressure

We present a comprehensive study of the inhomogeneous mixed-valence compound, EuPd 3 S 4 , by electrical transport, X-ray diffraction, time-domain 151 Eu synchrotron Mössbauer spectroscopy, and X-ray absorption spectroscopy measurements under high pressure. Electrical transport measurements show that the antiferromagnetic ordering temperature, T N , increases rapidly from 2.8 K at ambient pressure to 23.5 K at ~19 GPa and plateaus between ~19 and ~29 GPa after which no anomaly associated with T N is detected. A pressure-induced first-order structural transition from cubic to tetragonal is observed, with a rather broad coexistence region (~20 GPa to ~30 GPa) that corresponds to the T N plateau. Mössbauer spectroscopy measurements show a clear valence transition from approximately 50:50 Eu 2+ :Eu 3+ to fully Eu 3+ at ~28 GPa, consistent with the vanishing of the magnetic order at the same pressure. X-ray absorption data show a transition to a fully trivalent state at a similar pressure. Our results show that pressure first greatly enhances T N , most likely via enhanced hybridization between the Eu 4 f states and the conduction band, and then, second, causes a structural phase transition that coincides with the conversion of the europium to a fully trivalent state.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Electron density measurements and calculations in a helium capacitively-coupled radio-frequency plasma

We report a comparison of inferred electron density (n e ) in a He capacitively-coupled plasma, deduced from laser-collision induced fluorescence measurements, with values computed using a hybrid simulation framework based on particle-in-cell/Monte Carlo collisions simulations and a fluid model for excited He atoms. The studies were carried out for gas pressures between 50 mTorr and 1000 mTorr and peak-to-peak radio-frequency (13.56 MHz) voltages between 150 V and 350 V, in a highly symmetric source equipped with plane-parallel electrodes. A good agreement is found between the experimental and modeling results for n e except at the lowest operating voltages and gas pressures. The (effective) electron temperature (T e ) values derived by the two methods agree as well reasonably within the plasma bulk. The simulation results are used to compare the density distributions of He + and various He excited levels and their major populating and de-populating channels at 100 mTorr and 1000 mTorr.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

A density-wave-like transition in the polycrystalline V 3 Sb 2 sample with bilayer kagome lattice

Recently, transition-metal-based kagome metals have aroused much research interest as a novel platform to explore exotic topological quantum phenomena. Here we report on the synthesis, structure, and physical properties of a bilayer kagome lattice compound V 3 Sb 2 . The polycrystalline V 3 Sb 2 samples were synthesized by conventional solid-state-reaction method in a sealed quartz tube at temperatures below 850 °C. Measurements of magnetic susceptibility and resistivity revealed consistently a density-wave-like transition at T dw ≈ 160 K with a large thermal hysteresis, even though some sample-dependent behaviors were observed presumably due to the different preparation conditions. Upon cooling through T dw , no strong anomaly in lattice parameters and no indication of symmetry lowering were detected in powder x-ray diffraction measurements. This transition can be suppressed completely by applying hydrostatic pressures of about 1.8 GPa, around which no sign of superconductivity was observed down to 1.5 K. Specific-heat measurements revealed a relatively large Sommerfeld coefficient γ = 18.5 mJ∙mol –1 ∙K –2 , confirming the metallic ground state with moderate electronic correlations. Density functional theory calculations indicate that V 3 Sb 2 shows a non-trivial topological crystalline property. Furthermore, our study makes V 3 Sb 2 a new candidate of metallic kagome compound to study the interplay between density-wave-order, nontrivial band topology, and possible superconductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Simulation of Li-pellet triggered ELMs in EAST with an impurity model implemented under BOUT++ framework

A simple impurity model has been developed under the BOUT++ framework to investigate the Li-pellet triggered edge localized mode (ELM) in EAST configuration. The present impurity model decouples the ion pressure enhancement effect (IPEE) (which affects radial E X B flow shear and gyro-viscosity of deuterium ions and is implicitly included in our previous work) to make the simulation of Li pellet injection more physically reasonable. In addition, the present impurity model also includes the impurity equilibrium effect (IEE) (which induces modifications on vorticity and gyro-viscosity). The simulation results show that without IPEE a turbulent ELM induced by Li pellet is triggered by multiple peeling-ballooning modes (PBMs) rather than by a single dominant mode, and the simultaneous growth of multiple modes is conducive to reducing the time for pedestal entering the energy loss state. When a turbulent ELM occurs, the nonlinearly dominant modes undergo a secondary fast growth during fast crash phase. The finding explains the secondary increase of D α emission observed in the DIII-D Li injection experiments. During the evolution of a turbulent ELM, the continuous pedestal collapse dominates the pedestal energy loss in turbulent transport phase; however, in saturation phase, the stabilizing effects on PBMs (n ≠ 0) by n = 0 mode and radial E X B flow shear within the steepest gradient region are more prominent. It is also found that with IEE and without IPEE, the size threshold of ELM triggering and the magnitude of ELM sizes both show a good agreement with EAST and DIII-D experimental observations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Thermodynamic Modeling of Complex Solid Solutions in the Lu-H-N System via Graph Neural Network Accelerated Monte Carlo Simulations

Metal hydrides are important across diverse applications, such as hydrogen storage, batteries, gas sensors, nuclear reactions, and high-temperature superconductivity. Previous computational studies of metal hydrides under extreme pressures, e.g., 𝑂⁡(10 2 ) ⁢GPa, usually treat them as stoichiometric compounds without considering interstitial lattice disorder. As pressures become more moderate in the 𝑂⁡(10 0 ) ⁢GPa and below range, hydrogen disorder at interstitial lattice sites becomes prominent, e.g., in the N-doped Lu hydride that was recently claimed superconducting near 1 GPa. Further adding compositional complexity from alloying and/or multielement interstitial occupation makes elucidating pressure- and temperature-dependent observables intractable by first-principles calculations alone. We therefore propose a lattice graph neural-network surrogate modeling approach to predict configuration- and pressure-dependent equation-of-state properties. Their efficiency permits Monte Carlo simulations to calculate Gibbs energies and pressure-dependent phase diagrams, thereby revealing insights into the synthesis conditions required for achieving desired phase equilibria. We demonstrate this concept for the compositionally complex cubic Lu(H,N,Va) 3 system where three constituents (hydrogen, nitrogen and vacancy) have disordered multielement interstitial occupancies and insights into pressure-dependent phase equilibria are critically needed, e.g., N-doping levels can significantly lower dehydrogenation temperatures and provide a new strategy to optimize hydrogen-storage alloys. This work can improve the thermodynamic understanding of the Lu-H-N system and help rational synthesis of N-doped Lu hydrides, but more generally demonstrates an efficient approach to model pressure-dependent thermodynamics of multicomponent solid solutions.

Monte Carlo methods↗
DOE OSTI2020

Pressure tuning of structural and magnetic transitions in EuAg 4 As 2

We report temperature-dependent measurements of ambient-pressure specific heat, magnetic susceptibility, anisotropic resistivity, and thermal expansion as well as in-plane resistivity under pressure up to 20.8 kbar on single crystals of EuAg 4 As 2 . Based on thermal expansion and in-plane electrical transport measurements at ambient pressure this compound has two, first-order, structural transitions in the 80–120 K temperature range. Ambient-pressure specific heat, magnetization, and thermal expansion measurements show a cascade of up to seven transitions between 8 and 16 K associated with the ordering of the $Eu^{2+}$ moments. In-plane electrical transport is able to detect the more prominent of these transitions, at 15.5, 9.9, and 8.7 K, as well as a weak feature at 11.8 K at ambient pressure. Pressure-dependent electrical transport data show that the magnetic transitions shift to higher temperatures under pressure, as does the upper structural transition, whereas the lower structural transition is suppressed and ultimately vanishes. A jump in resistivity, associated with the upper structural transition, decreases under pressure with an extrapolated disappearance (or a change of sign) by 30–35 kbar. In the 10–15 kbar range a kink in the pressure dependency of the upper structural transition temperature as well as the high- and low-temperature in-plane resistivities suggests that a change in the electronic structure may occur in this pressure range. The results are compared with the literature data for EuAg 4 As 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Phonon thermodynamics and elastic behavior of GaAs at high temperatures and pressures

The phonons of wurtzite and zinc blende GaAs were calculated at simultaneously elevated temperature and pressure, and elastic constants were calculated as functions of pressure. Pressure caused instabilities of shorter-wavelength transverse acoustic modes in both wurtzite and zinc blende GaAs, causing them to fall to zero at 18 and 20GPa, respectively. Here, the Born stability criteria, which depend on elastic constants and only long wavelength phonons, therefore overestimated the pressure needed to induce instability at 0 K. At elevated temperatures, explicit anharmonicity pushes the onset of instability to higher pressures in both wurtzite and zincblende GaAs. Phonon linewidth and densities of states data showed that the quasiharmonic approximation failed to account for temperature-induced phonon frequency shifts, and the quasiharmonic approximation became less reliable at elevated pressure. In general, the number of three-phonon processes increased with pressure, thereby increasing the temperature-driven broadening of phonon spectral lineshapes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Compression behavior of dense H 2 -He mixtures up to 160 GPa

We have studied the compression behavior of H 2 -He mixtures in comparison with pure H 2 and He using powder synchrotron x-ray diffraction and present the pressure-volume (PV) compression data of H 2 -He mixtures to 160 GPa. The results indicate that both H 2 and He in H 2 -He mixtures remain in hcp to the maximum pressure studied, yet develop a substantial level of lattice distortion in the (100) plane, most profound in He-rich solids and below 66 GPa. The measured PV data also indicate softening of He (or H 2 )-rich lattice upon increasing the level of the guest H 2 (or He) concentration. We suggest that the observed softening and lattice distortion are due to a substitutional incorporation of H2 (guest) molecules into the basal plane of hcp-He (host) lattice and, thereby, reflect the miscibility between H 2 and He in H 2 -He mixtures. Interestingly, solid He exhibits a lesser degree of preferred orientation in H2-He mixtures than in pure He, likely due to the presence of solid H 2 disturbing the crystalline ordering of He-rich solids. Finally, the present PV compression data of H 2 -rich and He-rich solids to 160 GPa deviate from those of pure H 2 and pure He above ~70 and 45 GPa respectively, providing new constraints for development of the EOS for H 2 -He mixtures for planetary models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Recovery of a high-pressure phase formed under laser-driven compression

The recovery of metastable structures formed at high pressure has been a long-standing goal in the field of condensed matter physics. While laser-driven compression has been used as a method to generate novel structures at high pressure, to date no high-pressure phases have been quenched to ambient conditions. Here we demonstrate, using in situ x-ray diffraction and recovery methods, the successful quench of a high-pressure phase which was formed under laser-driven shock compression. We show that tailoring the pressure release path from a shock-compressed state to eliminate sample spall, and therefore excess heating, increases the recovery yield of the high-pressure ω phase of zirconium from 0% to 48%. Our results have important implications for the quenchability of novel phases of matter demonstrated to occur at extreme pressures using nanosecond laser-driven compression.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Shock compression of vanadium at extremes: Theory and experiment

Here, the equation of state (EOS) and shock compression of bulk vanadium were investigated using canonical ab initio molecular dynamic simulations, with experimental validation to 865 GPa from shock data collected at Sandia's Z Pulsed Power Facility. In simulations the phase space was sampled along isotherms ranging from 3000 K to 50 000 K, for densities between ρ = 3 and 15 g / cm 3 , with a focus on the liquid regime and the body-centered-cubic phase in the vicinity of the melting limit. The principal Hugoniot predicted from first principles is overall consistent with shock data, while it showed that current multiphase SESAME-type EOS for vanadium needed revision in the liquid regime. A more accurate SESAME EOS was developed using constraints from experiments and simulations. This work emphasizes the need to use a combined theoretical and experimental approach to develop high-fidelity EOS models for extreme conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Bragg coherent diffraction imaging by simultaneous reconstruction of multiple diffraction peaks

Bragg coherent diffractive imaging (BCDI) is a non-invasive microscopy technique that can visualize the morphology and internal lattice deviations of crystals with nanoscale spatial resolution and picometer deformation sensitivity. While BCDI has been successfully applied in various studies of materials, it is less successful for highly-strained crystals. Specifically, it is difficult to correctly reconstruct the electron density of a highly-strained object using conventional phase retrieval algorithms. Although various algorithms have been developed to overcome this challenge, most of them require a priori knowledge that is not always available in practice. Here we report on a new phase retrieval workflow that can invert diffraction patterns from multiple Bragg peaks simultaneously. The new workflow is explored via simulated diffraction from crystals with various strain conditions. Furthermore, reconstructions from the new workflow consistently demonstrate more accurate electron density maps, in comparison with the conventional method. For highly-strained crystals, the new workflow improves the reliability and consistency of BCDI phase retrieval significantly.

36 MATERIALS SCIENCE↗