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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Focussing Protons from a Kilojoule Laser for Intense Beam Heating using Proximal Target Structures

Proton beams driven by chirped pulse amplified lasers have multi-picosecond duration and can isochorically and volumetrically heat material samples, potentially providing an approach for creating samples of warm dense matter with conditions not present on Earth. Envisioned on a larger scale, they could heat fusion fuel to achieve ignition. We have shown in an experiment that a kilojoule-class, multi-picosecond short pulse laser is particularly effective for heating materials. The proton beam can be focussed via target design to achieve exceptionally high flux, important for the applications mentioned. The laser irradiated spherically curved diamond-like-carbon targets with intensity 4 × 10 18 W/cm 2 , producing proton beams with 3 MeV slope temperature. A Cu witness foil was positioned behind the curved target, and the gap between was either empty or spanned with a structure. With a structured target, the total emission of Cu Kα fluorescence was increased 18 fold and the emission profile was consistent with a tightly focussed beam. Transverse proton radiography probed the target with ps order temporal and 10 μm spatial resolution, revealing the fast-acting focussing electric field. Complementary particle-in-cell simulations show how the structures funnel protons to the tight focus. Here, the beam of protons and neutralizing electrons induce the bright Kα emission observed and heat the Cu to 100 eV.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Neutron diffraction study of magnetic ordering in high pressure phases of rare earth metal holmium

The magnetic ordering in rare earth metals is well established for ambient pressure crystal structures, however, little is known about the magnetic ordering in their corresponding high-pressure crystalline modifications. Holmium (Ho) was studied in a large-volume diamond anvil cell at the Spallation Neutron Source to high-pressure up to 20 GPa and to low-temperature to 10 K. We have conducted two independent high-pressure low-temperature experiments under non-hydrostatic and quasi-hydrostatic pressure conditions respectively. The ambient pressure hexagonal close packed (hcp) phase of holmium shows two magnetic transitions below 10 GPa one to an incommensurate Antiferromagnetic (AFM) phase and another to a conical-Ferromagnetic (c-FM) phase. In contrast, alpha-Samarium-type (α-Sm) phase above 10 GPa and the double hexagonal close packed (dhcp) phase above 19 GPa show only one FM transition marked by the appearance of a magnetic peak at 3 Å and the concurrent enhancement of nuclear peaks below 30 K. Finally, these new transitions observed by neutron diffraction can be accounted by a commensurate superlattice formation along c-axis in both the α-Sm-type phase and the dhcp phase.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Imaging the Meissner effect in hydride superconductors using quantum sensors

By directly altering microscopic interactions, pressure provides a powerful tuning knob for the exploration of condensed phases and geophysical phenomena. Here, the megabar regime represents an interesting frontier, in which recent discoveries include high-temperature superconductors, as well as structural and valence phase transitions. However, at such high pressures, many conventional measurement techniques fail. Here we demonstrate the ability to perform local magnetometry inside a diamond anvil cell with sub-micron spatial resolution at megabar pressures. Our approach uses a shallow layer of nitrogen-vacancy colour centres implanted directly within the anvil; crucially, we choose a crystal cut compatible with the intrinsic symmetries of the nitrogen-vacancy centre to enable functionality at megabar pressures. We apply our technique to characterize a recently discovered hydride superconductor, CeH 9 . By performing simultaneous magnetometry and electrical transport measurements, we observe the dual signatures of superconductivity: diamagnetism characteristic of the Meissner effect and a sharp drop of the resistance to near zero. By locally mapping both the diamagnetic response and flux trapping, we directly image the geometry of superconducting regions, showing marked inhomogeneities at the micron scale. Our work brings quantum sensing to the megabar frontier and enables the closed-loop optimization of superhydride materials synthesis.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Possible Quantum Paramagnetism in Compressed Sr 2 IrO 4

The result of compression on the magnetic ground state of Sr 2 IrO 4 is studied with x-ray resonant techniques in the diamond anvil cell. The weak interlayer exchange coupling between square-planar 2D IrO 2 layers is easily modified upon compression, with a crossover between magnetic structures around 7 GPa mimicking the effect of an applied magnetic field at ambient pressure. Higher pressures drive an order-disorder magnetic phase transition with no magnetic order detected above 17–20 GPa. The persistence of strong exchange interactions between J eff = 1 / 2 magnetic moments within the insulating IrO 2 layers up to at least 35 GPa points to a highly frustrated magnetic state in compressed Sr 2 IrO 4 , opening the door for realization of novel quantum paramagnetic phases driven by extended 5 d orbitals with entangled spin and orbital degrees of freedom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Structural transitions of 4:1 methanol–ethanol mixture and silicone oil under high pressure

A 4:1 (volume ratio) methanol–ethanol (ME) mixture and silicone oil are two of the most widely used liquid pressure-transmitting media (PTM) in high-pressure studies. Their hydrostatic limits have been extensively studied using various methods; however, the evolution of the atomic structures associated with their emerging nonhydrostaticity remains unclear. Here, we monitor their structures as functions of pressure up to ∼30 GPa at room temperature using in situ high-pressure synchrotron x-ray diffraction (XRD), optical micro-Raman spectroscopy, and ruby fluorescence spectroscopy in a diamond anvil cell. No crystallization is observed for either PTM. The pressure dependence of the principal diffraction peak position and width indicates the existence of a glass transition in the 4:1 ME mixture at ∼12 GPa and in the silicone oil at ∼3 GPa, beyond which a pressure gradient emerges and grows quickly with pressure. There may be another liquid-to-liquid transition in the 4:1 ME mixture at ∼5 GPa and two more glass-to-glass transitions in the silicone oil at ∼10 GPa and ∼16 GPa. By contrast, Raman signals only show peak weakening and broadening for typical structural disordering, and Raman spectroscopy seems to be less sensitive than XRD in catching these structural transitions related to hydrostaticity variations in both PTM. These results uncover rich pressure-induced transitions in the two PTM and clarify their effects on hydrostaticity with direct structural evidence. The high-pressure XRD and Raman data on the two PTM obtained in this work could also be helpful in distinguishing between signals from samples and those from PTM in future high-pressure experiments.

Chen, Xiehang (ORCID:0000000168541506)↗
DOE OSTI2026

Demonstration of a diamond anvil cell platform at the Linac Coherent Light Source: Capabilities and Outlook

A novel x-ray free electron laser (XFEL) diffraction setup for use with diamond anvil cells (DACs) at the Linac Coherent Light Source (LCLS) is described. Using the new diamond window at the Matter at Extreme Conditions (MEC) instrument, it allows hard x-ray experiments on DACs to be performed in air. The platform is described along with alignment and calibration procedures and details of the x-ray beam and diagnostics. Example data are presented, including a reversible XFEL induced phase transition in CsPbI3. The DAC setup was commissioned at MEC, but is applicable to most LCLS instruments where the unique pulse structures available at LCLS offer access to new ultrafast experimental techniques at high pressure.

Diamond Anvil Cells, LCLS, XFEL, High-Pressure↗
DOE OSTI2024

Phase transition kinetics revealed by in situ x-ray diffraction in laser-heated dynamic diamond anvil cells

We report successful coupling of dynamic loading in a diamond anvil cell and stable laser heating, which enables compression rates up to 500 GPa/s along high-temperature isotherms. Dynamic loading in a diamond-anvil cell allows exploration of a wider range of pathways in the pressure-temperature space compared to conventional dynamic compression techniques. By x-ray diffraction, we are able to characterize and monitor the structural transitions with the appropriate time resolution i.e., millisecond timescales. Using this method, we investigate the γ − ε phase transition of iron under dynamic compression, reaching compression rates of hundreds of GPa/s and temperatures of 2000 K. Our results demonstrate a distinct response of the γ − ε and α − ε transitions to the high compression rates achieved, possibly due to the different transition mechanisms. These findings open up new avenues to study tailored dynamic compression pathways in the pressure-temperature space and highlight the potential of this platform to capture kinetic effects (over ms time scales) in a diamond anvil cell. Published by the American Physical Society 2024

Ricks, Matthew (ORCID:000000015315612X)↗
DOE OSTI2023

Melting line and thermal equation of state of fcc-cobalt: A combined experimental and computational approach

The melting line of cobalt has been investigated both experimentally, using synchrotron X-ray diffraction coupled with laser-heated diamond anvil cells, and theoretically, using ab initio simulations. Over the investigated pressure and temperature range – between 30 and 100 GPa and from ambient temperature up to 4000 K – the hexagonal close-packed structure, stable at ambient conditions, is replaced at high temperature by the face-centered cubic structure, observed stable till melting. The melting temperatures obtained by the two methods are in remarkable agreement and the melting line can be well described by a Simon–Glatzel equation of the form T$_m$ = 1768(K)(P(GPa)/35.62+1) 0.64 . Finally, from the obtained results it was possible to determine a thermal equation of state for the cubic face-centered phase of Co.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Group-III quantum defects in diamond are stable spin-1 color centers

Color centers in diamond have emerged as leading solid-state “artificial atoms” for a range of quantum technologies, from quantum sensing to quantum networks. Concerted research activities are now underway to identify new color centers that combine stable spin and optical properties of the nitrogen vacancy (NV – ) with the spectral stability of the silicon vacancy (SiV – ) centers in diamond, with recent research identifying other group-IV color centers with superior properties. In this paper, we investigate a class of diamond quantum emitters from first principles, the group-III color centers, which we show to be thermodynamically stable in a spin-1, electric-field-insensitive structure. Further, from ab initio electronic structure methods, we characterize the product Jahn-Teller (pJT) effect present in the excited-state manifold of these group-III color centers, where we capture symmetry-breaking distortions associated with strong electron-phonon coupling. These predictions can guide experimental identification of group-III vacancy centers and their use in applications in quantum information science and technology.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Equation of state, phase transitions, and band-gap closure in Pb Cl 2 and Sn Cl 2

The equations of state and band-gap closures for Pb Cl 2 and Sn Cl 2 were studied using both experimental and theoretical methods. Here we measured the volume of both materials to a maximum pressure of 70 GPa using synchrotron-based angle-dispersive powder x-ray diffraction. The lattice parameters for both compounds showed anomalous changes between 16–32 GPa, providing evidence of a phase transition from the cotunnite structure to the related Co 2 Si structure, in contrast to the postcotunnite structure as previously suggested. First-principles calculations confirm this finding and predict a second phase transition to a Co 2 Si-like structure between 75– 110 GPa in Pb Cl 2 and 60–75 GPa in Sn Cl 2 . Band gaps were measured under compression to ~70 GPa for Pb Cl 2 and ~66 GPa for Sn Cl 2 and calculated up to 200 GPa for Pb CI 2 and 120 GPa for Sn Cl 2 . We find an excellent agreement between our experimental and theoretical results when using the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional, which suggests that this functional could reliably be used to calculate the band gap of similar AX 2 compounds. Experimental and calculated band-gap results show discontinuous decreases in the band gap corresponding to phase changes to higher-coordinated crystal structures, giving insight into the relationship between interatomic geometry and metallicity.

36 MATERIALS SCIENCE↗
DOE OSTI2023

High-pressure response of vibrational properties of b-As x P 1– x : in situ Raman studies

The structural evolution of black arsenic-phosphorous (b-As x P 1–x ) alloys with varying arsenic concentrations was investigated under hydrostatic pressure using in situ Raman spectroscopy. High-pressure experiments were conducted using a diamond anvil cell, which revealed pressure-induced shifts in vibrational modes associated with P–P bonds (A 1 g , A 2 g , ${B}_{2g}$), As–As bonds (A 1 g , A 2 g , ${{B}}_{2g}$), and As–P bonds in b-As x P 1–x alloys. Two distinct pressure regimes were observed. In the first regime (region I), all vibrational modes exhibited a monotonic upshift, indicating phonon hardening due to hydrostatic pressure. In the second regime (region II), As 0.4 P 0.6 and As 0.6 P 0.4 alloys displayed a linear blueshift (or negligible change in some modes) at a reduced rate, suggesting local structural reorganization with less compression on the bonds. Notably, the alloy with the highest As concentration, As 0.8 P 0.2 , exhibited anomalous behavior in the second pressure regime, with a downward shift observed in all As–As and As–P Raman modes (and some P–P modes). Interestingly, the emergence of new peaks corresponding to the E g mode and A 1g mode of the gray-As phase was observed in this pressure range, indicating compressive strain-induced structural changes. The anomalous change in region II confirms the formation of a new local structure, characterized by elongation of the P–P, As–As, and As–P bonds along the zigzag direction within the b-As x P 1–x phase, possibly near the grain boundary. Additionally, a gray-As phase undergoes compressive structural changes. This study underscores the significance of pressure in inducing structural transformations and exploring novel phases in two-dimensional materials, including b-As x P 1–x alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Phase Transitions in Natural Vanadinite at High Pressures

The structural stability of vanadinite, Pb 5 [VO 4 ] 3 Cl, is reported by high-pressure experiments using synchrotron radiation X-ray diffraction (XRD) and Raman spectroscopy. XRD experiments were performed up to 44.6 GPa and 700 K using an externally-heated diamond anvil cell (EHDAC), and Raman spectroscopy measurements were performed up to 26.8 GPa at room temperature. XRD experiments revealed a reversible phase transition of vanadinite at 23 GPa and 600 K, which is accompanied by a discontinuous volume reduction and color change of the mineral from transparent to reddish during compression. The high-pressure Raman spectra of vanadinite show apparent changes between 18.0 and 22.8 GPa and finally become amorphous at 26.8 GPa, suggesting structural transitions of this mineral upon compression. The structural changes can be distinguished by the emergence of a new vibrational mode that can be attributed to the distortion of [VO 4 ] and the larger distortion of the V–O bonds, respectively. The [VO 4 ] internal modes in vanadinite give isothermal mode Grüneisen parameters varying from 0.149 to 0.286, yielding an average VO 4 internal mode Grüneisen parameters of 0.202.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Excited State Properties of Point Defects in Semiconductors and Insulators Investigated with Time-Dependent Density Functional Theory

Here, we present a formulation of spin-conserving and spin-flip hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for efficient calculations of excited state properties of solid-state systems with hundreds to thousands of atoms. We discuss an implementation on both GPU- and CPU-based architectures along with several acceleration techniques. We then apply our formulation to the study of several point defects in semiconductors and insulators, specifically the negatively charged nitrogen-vacancy and neutral silicon-vacancy centers in diamond, the neutral divacancy center in 4H silicon carbide, and the neutral oxygen-vacancy center in magnesium oxide. Our results highlight the importance of taking into account structural relaxations in excited states in order to interpret and predict optical absorption and emission mechanisms in spin defects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Metrology for femtosecond pulsed x-ray heating in diamond anvil cell experiments at the European XFEL: Revisiting the iron phase diagram up to 150 GPa

The development of pulsed intense x-ray sources, such as free electron laser, offers new avenues for high pressure experiments. Here, we study the feasibility and metrology of x-ray heating in diamond anvil cells at the European x-ray free electron laser. This method enables one to volumetrically heat the sample while inhibiting chemical migration and probing the crystallographic structure of the sample throughout the heating with a high repetition rate. We focus our study on iron, whose phase diagram is well established up to 100 GPa, to explore the possibilities and limitations of this technique. We volumetrically heat iron samples at starting pressures ranging from 10 to 138 GPa, using the x-ray beam pulsed at 4.5 MHz in a serial pump-and-probe experimental design. Experimental challenges arise from temperature gradients within the sample, changes in temperature at the 100 ns timescale, the difficulty of direct temperature estimates, the effect of thermal pressure, and the presence of metastable crystallites due to rapid cycles of heating and cooling. Hence, we develop a multi-crystal-like data processing method that allows us to account for sample heterogeneity in probed conditions. We then calibrate our measurements using known physical properties of iron under pressure. Thermal pressure in our experiments increases from 4% of the isochoric prediction at 10 GPa to 23% at 138 GPa, and we show that our data are in agreement with most previous observations of iron in this pressure range. The method can now be implemented at higher pressures and temperatures and on materials with unknown phase diagrams.

Materials science↗
DOE OSTI2026

Anomalous lattice expansion of bcc Ta in helium-loaded diamond anvil cells

Anomalous lattice expansion of bcc Ta is observed in helium-loaded diamond anvil cell (DAC) experiments near 6 GPa and above 400 K, while co-loaded W, Mo, and Au exhibit normal thermal expansion. The Ta volume expansion increases with temperature, reaching ~14% near 650 K before plateauing, and is largely retained after recovery to ambient conditions. Time-resolved measurements at 500 K reveal progressive expansion over several hours, consistent with gradual, thermally activated He incorporation. The largely retained expansion during subsequent cooling and holding at 400 K indicates that the incorporated He is predominantly kinetically trapped. The data reveal two distinct regimes: below ~550 K, modest and spatially uniform expansion consistent with interstitial He trapping at isolated, randomly distributed vacancies; above ~550 K, He-vacancy cluster growth producing dramatically larger expansion, peak broadening, and a core–shell microstructure revealed by micron-resolution X-ray diffraction mapping. These results demonstrate that He is not always a passive pressure medium in DAC experiments and reveal a previously unrecognized regime of He-mediated lattice modification in Ta, complementing conventional ion-implantation studies relevant to nuclear and fusion structural materials.

Diamond anvil cell↗
DOE OSTI2022

High thermal conductivity in wafer-scale cubic silicon carbide crystals

High thermal conductivity electronic materials are critical components for high-performance electronic and photonic devices as both active functional materials and thermal management materials. We report an isotropic high thermal conductivity exceeding 500 W m –1 K –1 at room temperature in high-quality wafer-scale cubic silicon carbide (3C-SiC) crystals, which is the second highest among large crystals (only surpassed by diamond). Furthermore, the corresponding 3C-SiC thin films are found to have record-high in-plane and cross-plane thermal conductivity, even higher than diamond thin films with equivalent thicknesses. Our results resolve a long-standing puzzle that the literature values of thermal conductivity for 3C-SiC are lower than the structurally more complex 6H-SiC. We show that the observed high thermal conductivity in this work arises from the high purity and high crystal quality of 3C-SiC crystals which avoids the exceptionally strong defect-phonon scatterings. Moreover, 3C-SiC is a SiC polytype which can be epitaxially grown on Si. We show that the measured 3C-SiC-Si thermal boundary conductance is among the highest for semiconductor interfaces. These findings provide insights for fundamental phonon transport mechanisms, and suggest that 3C-SiC is an excellent wide-bandgap semiconductor for applications of next-generation power electronics as both active components and substrates.

42 ENGINEERING↗
DOE OSTI2024

Hydrogenation of calcite and change in chemical bonding at high pressure: Diamond formation above 100GPa

Synchrotron X-ray diffraction (XRD) and Raman spectroscopy in laser heated diamond anvil cells and first principles molecular dynamics (FPMD) calculations have been used to investigate the reactivity of calcite and molecular hydrogen (H 2 ) at high pressures up to 120 GPa. We find that hydrogen reacts with calcite starting below 0.5 GPa at room temperature forming chemical bonds with carbon and oxygen. This results in the unit cell volume expansion; the hydrogenation level is much higher for powdered samples. Single-crystal XRD measurements at 8–24 GPa reveal the presence of previously reported III, IIIb, and VI calcite phases; some crystallites show up to 4% expansion, which is consistent with the incorporation of ≤ 1 hydrogen atom per formula unit. At 40–102 GPa XRD patterns of hydrogenated calcite demonstrate broadened features consistent with the calcite VI structure with incorporated hydrogen atoms. Above 80 GPa, the C–O stretching mode of calcite splits suggesting a change in the coordination of C–O bonds. Laser heating at 110 GPa results in the formation of C–C bonds manifested in the crystallization of diamond recorded by in situ XRD at 300 K and 110 GPa and by Raman spectroscopy on recovered samples commenced with C 13 calcite. We explored several theoretical models, which show that incorporation of atomic hydrogen results in local distortions of CO 3 groups, formation of corner-shared C–O polyhedra, and chemical bonding of H to C and O, which leads to the lattice expansion and vibrational features consistent with the experiments. In conclusion, the experimental and theoretical results support recent reports on tetrahedral C coordination in high-pressure carbonate glasses and suggest a possible source of the origin of ultradeep diamonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Strength of tantalum to 276 GPa determined by two x-ray diffraction techniques using diamond anvil cells

Tantalum (Ta) is a metal that has useful properties that make it useful in extreme environments. It is therefore important to understand how Ta performs in such extreme conditions by accurately measuring its properties. In this work, the yield strength of tantalum has been measured at pressures up to 276 GPa using axial and radial x-ray diffraction (XRD) methods in diamond anvil cells (DAC). We measured strength using XRD in a radial DAC to 50 GPa, in an axial DAC to 60 GPa using diamonds with standard flat culets, and in a final experiment to 276 GPa using toroidal diamond anvils. The radial XRD data were refined using the Material Analysis Using Diffraction (MAUD) Rietveld software package to extract lattice strain and the yield strength. The axial data were refined using the General Structure Analysis System (GSAS) II and a linewidth method was used to calculate the yield strength. The yield strength measured near ambient pressure was found to be 0.5 GPa and increased with pressure up to 50 GPa, where the yield strength plateaued at a value of 2.4 GPa. At pressures above 60 GPa, the strength increased again to a maximum value of 9 GPa at the highest pressure of 276 GPa. Here, the data from the three experiments show good agreement between the methods and previously reported experimental data. This agreement illustrates the value of axial diffraction data for material strength determination and allows for measurements at multihundreds of GPa using toroidal DACs.

36 MATERIALS SCIENCE↗