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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Thermoelastic Properties of Fe 3+ ‐Rich Jeffbenite and Application to Superdeep Diamond Barometry

Abstract Jeffbenite (Mg 3 Al 2 Si 3 O 12 ) is a tetragonal phase found in so far only in superdeep diamonds, and its thermoelastic parameters are a prerequisite for determining entrapment pressures as it is regarded as a potential indicator for superdeep diamonds. In this study, the thermoelastic properties of synthetic Fe 3+ ‐jeffbenite were measured up to 33.7 GPa and 750 K. High‐temperature static compression data were fitted, giving ( ∂K T 0 / ∂ T ) P = −0.0107 (4) GPa/K and α T = 3.50 (3) × 10 −5 K −1 . The thermoelastic properties and phase stability are applied to modeling isomekes, or P‐T paths intersecting possible conditions of entrapment in diamond. We calculate that under ideal exhumation, jeffbenite entrapped at mantle transition zone conditions will exhibit a high remnant pressure at 300 K ( P inc ) of ∼5.0 GPa. Elastic geobarometry on future finds of jeffbenite inclusions can use the new equation of state to estimate entrapment pressures for this phase with still highly uncertain stability field in the mantle.

Geology↗
DOE OSTI2026

High Pressure X-ray Diffraction and Equation of State of Hydrazine

Synchrotron X-ray diffraction has been used to investigate the structure and equation of state (EOS) of hydrazine (N 2 H 4 ) up to 54.3 GPa at 298 K. The diffraction patterns could be fit to a monoclinic unit-cell structure and put strong constraints on previously reported phase transitions documented by vibrational spectroscopy over this pressure range. Pressure–volume ( P–V ) data were fit using a Vinet EOS, yielding parameters: V 0 = 45.2 Å 3 /molecule (fixed), K 0 = 11.8(7) GPa, and K 0 ′ = 6.5(2). Previously measured high-pressure vibrational frequency shifts were used to estimate the vibrational free energy and model P–V–T isotherms from 0 to 1200 K. The results of the P–V–T isotherms are compared to existing shock Hugoniot data on hydrazine and 298 K isotherms for assemblages of possible decomposition products. This comparison suggests dissociation at high density under shock loading. Good correspondence was found between the static lattice EOS as calculated by the model and the previously reported EOS as calculated by density functional theory. Finally, these results resolve existing uncertainties about the EOS and crystal symmetry of hydrazine at high pressure and provide valuable baseline information on this important energetic material.

diffraction↗
DOE OSTI2023

Contact pressure analysis to allow improved design for the clearing plate in a biomass comminution system

For biomass processing systems, feedstocks with small but equal sizes can improve flowability and thermochemical outputs. The Crumbler rotary shear system was designed to achieve such ideal feedstocks to reduce costs and energy throughout the biomass supply chain. Improving the wear resistance of major components in this system is important to decrease the cost. Accelerating the feedstock flow through the rotary shear machine plays an equivalent role of improving its efficiency. An analytical analysis and a finite-element analysis of the stationary clearing plate are presented in this work. Here, these tools are used to investigate the effect of contact surface curvature on the impact pressure. The optimized new clearing plate design is expected to improve the component’s lifetime and wood chips flowability. The field tests confirm that the trend of the new clearing plate design guided by FEA. The optimization method, model verification, and validation experience applied in this work can also be applied to other static components with similar simple contact wear problems.

09 BIOMASS FUELS↗
DOE OSTI2022

In-Situ Observation of FCC→HCP Transformation-Induced Plasticity Behavior During Dynamic Deformation of CoCrNi Multi-principal Element Alloys

CoCrNi multi-principal element alloys (MPEAs) have potential as high toughness, blast resistant materials, but limited studies of their high strain rate behavior have been performed. Their high toughness has been attributed to low stacking fault energies and the activation of toughness enhancing deformation mechanisms, such as twinning- and transformation-induced plasticity (TWIP and TRIP, respectively), that may be affected by increased strain rate. This work examines a series of CoCrNi MPEAs tested with a miniaturized pressure bar, while simultaneous synchrotron x-ray diffraction and imaging are performed, and compares these results to those collected during quasi-static deformation at elevated temperatures. Here, the collected diffraction indicates that TRIP was active at elevated strain rates for the most Co-rich alloys containing 50 or 55 at. pct. Co, while TRIP behavior was suppressed at elevated strain rates in a 40 at. pct. Co alloy anticipated to experience TRIP. The suppression of TRIP in the lower Co alloy at high strain rates is attributed to adiabatic heating, consistent with suppression of TRIP as a result of elevated temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Next-Generation Materials Design: Quantum Mechanics and Data-Driven Modeling

The future of materials design is rapidly advancing through the combination of quantum mechanics and data-driven modeling. These approaches integrate quantum principles with advanced data analysis, enabling precise insights into material behavior. This talk will highlight recent progress in using these methods for computational design, particularly in high-entropy alloy catalysts, emphasizing the role of hierarchical machine-learning architectures for accurate predictions. Additionally, I will discuss our work on developing machine learning interatomic potentials (MLPs) for single-element metals, metal oxides, and alloys under extreme conditions, focusing on melting behavior and phase properties at high temperatures and pressures. We have also refined our MLP models to capture dynamic surface interactions, such as CO2 and CO adsorption on MgO, using both static and molecular dynamics simulations. These models maintain high accuracy while significantly reducing computational costs compared to first-principles calculations. By enabling efficient and accurate simulations, this work supports broader community adoption, optimizes datasets for materials discovery, and extends the accessible time, size, and environmental conditions beyond the limits of experiments and traditional simulations.

machine learning↗
DOE OSTI2026

Distributed optical fibre sensing in physical oceanography: emergence and future prospects

Distributed optical fibre sensing (DOFS) is a technology that enables continuous, real-time measurements of a range of environmental parameters along the length of a fibre optic cable. In this article, we review the recently emerged applications of DOFS techniques in physical oceanography and offer a perspective on the technology's potential for future growth within the field. The introduction of DOFS to physical oceanography is contextualised with a brief history of the technology, which spun off primarily from the use of seafloor-laid optical fibres for telecommunications purposes. The key components and underpinning physics of a DOFS system are outlined and, on their basis, the suite of variables that are observable with DOFS are discussed. The implementation factors of DOFS, which include trade-offs between measurement accuracy and spatio-temporal resolutions and ranges, are also examined. The physical oceanographic applications of DOFS to date are then illustrated with case examples of four distinct DOFS techniques: distributed temperature sensing (DTS), which can provide ocean temperature observations; distributed static strain sensing (DSS) and distributed acoustic sensing (DAS), which are sensitive to temperature, cable strain and strain-associated variables, such as pressure and ocean velocity; and ultra-long-range observations of ocean currents with optical interferometry. The forthcoming prospects of DOFS in physical oceanography are considered, and are proposed to include new fibre optic-based approaches to sense ocean salinity and measure through the water column. We conclude with reflections on the future role of DOFS within the Global Ocean Observing System, and highlight the opportunities provided by the existing world-wide network of seafloor-laid optical fibres.

Naveira Garabato, Alberto C. [Univ. of Southampton↗
DOE OSTI2024

Shock compression experiments using the DiPOLE 100-X laser on the high energy density instrument at the European x-ray free electron laser: Quantitative structural analysis of liquid Sn

X-ray free electron laser (XFEL) sources coupled to high-power laser systems offer an avenue to study the structural dynamics of materials at extreme pressures and temperatures. The recent commissioning of the DiPOLE 100-X laser on the high energy density (HED) instrument at the European XFEL represents the state-of-the-art in combining x-ray diffraction with laser compression, allowing for compressed materials to be probed in unprecedented detail. Here, we report quantitative structural measurements of molten Sn compressed to 85(5) GPa and ~3500 K. The capabilities of the HED instrument enable liquid density measurements with an uncertainty of ~1% at conditions which are extremely challenging to reach via static compression methods. We discuss best practices for conducting liquid diffraction dynamic compression experiments and the necessary intensity corrections which allow for accurate quantitative analysis. We also provide a polyimide ablation pressure vs input laser energy for the DiPOLE 100-X drive laser which will serve future users of the HED instrument.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Equation of state of boron carbide B 4 ⁢C

We present the results of recent experiments conducted on the Sandia Z machine and a new tabular equation of state for B 4 ⁢C. The equation of state was calibrated to a combination of density functional calculations reported here and fits to preexisting data. It was constructed partly to recover the effects of a shock-driven, polymorphic phase transition of unknown character beginning at particle velocities of just under 3 km/s (shock pressures of 95 GPa). Some of the Z experiments included sound speeds determined by the overtaking rarefaction method, from which we calculate the Grüneisen parameter and compare with previous experiments conducted at the OMEGA laser [Fratanduono et al ., Phys. Rev. B 94 , 184107 (2016)], our own first principles calculations, and another recent tabular equation of state [Zhang et al ., Phys. Rev. E 102 , 053203 (2020)]. We also compare our results with previous static compression, thermophysical, and melt studies, finding mixed consistency. We predict the onset and completion of shock melting at 225 and 265 GPa, respectively, and predict a melt curve that is largely flat to pressures of several hundred GPa.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Using Direct Numerical Simulation of Pore-Level Events to Improve Pore-Network Models for Prediction of Residual Trapping of CO2

Direct numerical simulation and pore-network modeling are common approaches to study the physics of two-phase flow through natural rocks. For assessment of the long-term performance of geological sequestration of CO 2 , it is important to model the full drainage-imbibition cycle to provide an accurate estimate of the trapped CO 2 . While direct numerical simulation using pore geometry from micro-CT rock images accurately models two-phase flow physics, it is computationally prohibitive for large rock volumes. On the other hand, pore-network modeling on networks extracted from micro-CT rock images is computationally efficient but utilizes simplified physics in idealized geometric pore elements. This study uses the lattice-Boltzmann method for direct numerical simulation of CO 2 -brine flow in idealized pore elements to develop a new set of pore-level flow models for the pore-body filling and snap-off events in pore-network modeling of imbibition. Lattice-Boltzmann simulations are conducted on typical idealized pore-network configurations, and the interface evolution and local capillary pressure are evaluated to develop modified equations of local threshold capillary pressure of pore elements as a function of shape factor and other geometrical parameters. The modified equations are then incorporated into a quasi-static pore-network flow solver. The modified model is applied on extracted pore-network of sandstone samples, and saturation of residual trapped CO 2 is computed for a drainage-imbibition cycle. The modified model yields different statistics of pore-level events compared with the original model; in particular, the occurrence of snap-off in pore-throats is reduced resulting in a more frontal displacement pattern along the main injection direction. Compared to the original model, the modified model is in closer agreement with the residual trapped CO 2 obtained from core flow experiments and direct numerical simulation.

Kohanpur, Amir H.↗
DOE OSTI2022

Mechanical response and microstructure evolution from multiaxial stress relaxation in textured zircaloy nuclear cladding

Modern energy markets provide motivation for nuclear reactors to increase operational flexibility and load following capacity of existing reactor designs. The operational power changes result in fuel pellet expansion and contraction resulting in pellet-cladding mechanical interaction (PCMI) and high cladding stresses that are strongly related to stressed corrosion cracking (SCC) which can lead to fuel rod failure. This work aims to quantify the stress fields in cladding with a focus on multiaxial stress relaxation response from an imposed strain and the resulting microstructure changes in textured zircaloy claddings. Stress relaxation tests resulting in multiaxial stress fields are performed to measure the material response of Zircaloy-4 nuclear cladding. Multiple experiments using samples from the same piece of cladding are performed so samples with the same processing history may be removed at strategic points throughout mechanical testing for microstructure characterization. The microstructure evolution is analyzed with mechanical response to evaluate the static recovery impact on crystallographic texture and grain morphology. Experiments are performed at Idaho National Laboratory using an experimental device capable of applying internal pressure and independent axial load to commercial nuclear cladding at elevated temperatures with stress- or strain-controlled experimental capability. X-ray diffraction and electron backscatter diffraction are used for microstructure analysis. Rheological models are used to visualize the multiaxial stress-strain relationships and isolate elastic, plastic, and viscoplastic material properties for analysis.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Unveiling the structural transformations in glassy solid electrolyte adapted to high-stress cycles

Brittleness of glass–ceramic and ceramic ion conductors is considered as a main roadblock for their implementation as electrolytes in solid-state batteries where the fractures often occur due to the pressure exerted by metallic lithium. In this regard, nano- and micro-scale ductility of the solid electrolyte allows reducing such pressure without formation of cracks. Among different types of solid state ion conductors, phosphate invert glasses seem to be promising in achieving such ductility. We report the mechanical behavior of lithium phosphorous oxynitride (LiPON) invert glass probed by static and cyclic nanoindentation. Repeated application of high intensity stress results in densification and shear deformation of material allowing LiPON to accommodate the ~ 22% nominal strain imposed by the nanoindenter without cracking. Ability to do this under repeated loading indicates robustness of LiPON when used in lithium metal batteries under cyclic charge and discharge. Using Raman spectroscopy with unsupervised K-means clustering we reveal pressure-induced formation of P 2 O 7 units which migrate to the periphery of the residual hardness impressions with cycling resulting in surface morphology of LiPON superficially similar to that of deformed bulk metallic glass.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High pressure phase transition and strength estimate in polycrystalline alumina during laser-driven shock compression

Alumina (Al 2 O 3 ) is an important ceramic material notable for its compressive strength and hardness. It represents one of the major oxide components of the Earth's mantle. Static compression experiments have reported evidence for phase transformations from the trigonal α-corundum phase to the orthorhombic Rh 2 O 3 (II)-type structure at ~90 GPa, and then to the post-perovskite structure at ~130 GPa, but these phases have yet to be directly observed under shock compression. In this work, we describe laser-driven shock compression experiments on polycrystalline alumina conducted at the Matter in Extreme Conditions endstation of the Linac Coherent Light Source. Ultrafast x-ray pulses (50 fs, 10 12 photons/pulse) were used to probe the atomic-level response at different times during shock propagation and subsequent pressure release. At 107 ± 8 GPa on the Hugoniot, we observe diffraction peaks that match the orthorhombic Rh 2 O 3 (II) phase with a density of 5.16 ± 0.03 g cm –3 . Upon unloading, the material transforms back to the α-corundum structure. Upon release to ambient pressure, densities are lower than predicted assuming isentropic release, indicating additional lattice expansion due to plastic work heating. Furthermore, using temperature values calculated from density measurements, we provide an estimate of alumina's strength on release from shock compression.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Impact of Flow Configurations on Response Time and Data Quality in Real-Time, In-Line Fourier Transform Infrared (FTIR) Monitoring of Viscous Flows

The real-time, in-line monitoring of continuous flow concentrations is widely conducted via infrared (IR) spectrometry by using a flow cell connected to a reactive flow stream. For protective purposes, the IR sensor tip is typically offset from the flow. This offset can cause the formation of a stagnant boundary layer above the sensor, especially when dealing with high-viscosity fluids. As a result, the IR signal response time is often controlled by the slow diffusional exchange of fluid in the boundary layer, as confirmed via 2D computational fluid dynamics (CFD) simulations. We evaluated several flow configuration modifications in a typical IR flow cell in order to identify the changes to the flow dynamics that enable improved response times with minimal changes to the cell configuration: the use of (i) vertical flow, where the standard horizontal flow over the sensor is redirected to contact vertically with the sensor, (ii) a static mixer to create radial flow momentum above the IR sensor, and (iii) horizontal or vertical nozzles to direct the flow toward the IR sensor. The vertical flow configuration did not show any significant improvement over the standard horizontal flow configuration. However, the static mixer, horizontal nozzle, and vertical nozzle configurations all resulted in markedly improved response times and signal quality, albeit at the expense of a higher pressure drop across the flow cell. These results point toward straightforward, user-accessible modifications of in-line IR flow cells that result in significant improvements in signal stability and acquisition times.

42 ENGINEERING↗
DOE OSTI2022

Exploring the Microstructure-Property Relationship of Mg-Al-Mn alloys enhanced via Friction Stir Processing

Friction Stir Processing (FSP) is a solid-state thermomechanical processing technique that enables local grain refinement, densification, and homogenization of microstructure in metallic components. Here, FSP is applied to thin sheets of high-pressure die cast AM60 to address the porosity and heterogeneities inherent to the casting process. In this work, microstructure characterization is correlated to improvements in the static mechanical properties of the Mg-Al-Mn alloy system at various FSP processing conditions. Notably, there is a significant increase in the ductility and ultimate tensile stress of system following FSP. The dominant deformation mechanisms for the as-cast material and the FSP material are investigated. Finally, the fatigue life improvement is correlated to microstructure modifications that may lead to distinct behavior in crack initiation and crack propagation for the as-cast and FSP material.

Garcia, David↗
DOE OSTI2022

Transformation and twinning induced plasticity in metastable Ti-Mo alloys under high strain rate deformation

The development of metastable titanium (Ti) alloys provides an unprecedented opportunity to expand their use in plasticity and damage critical applications like protective structures. However, such applications require knowledge of quasi-static to dynamic mechanical behavior, which is currently lacking. Here we perform in-situ, ultrafast synchrotron x-ray diffraction during high strain rate (Kolsky) pressure bar testing in tension and post-mortem electron microscopy to study TRansformation Induced Plasticity (TRIP) and TWinning Induced Plasticity (TWIP) in metastable Ti-Mo alloys. Two alloys, namely Ti-12Mo and Ti-15Mo (wt.%), were selected for study having different β -phase chemical stabilities. TWIP was observed in both Ti-12Mo and Ti-15Mo by in-situ synchrotron diffraction during high strain rate testing. Post-mortem microstructural characterization also revealed the presence of TRIP in Ti-12Mo. TWIP in Ti-15Mo was found to under-perform in terms of total elongation compared to TRIP/TWIP in Ti-12Mo. Ti-12Mo exhibited an average elongation of 17% compared to only 12% for Ti-15Mo with deformation at 1000 s -1 . In conclusion, TRIP resulted in significantly finer microstructure evolution and alleviated local strain accumulations in Ti-12Mo, suggesting TRIP can be used to tune available strength/ductility combinations in metastable Ti alloys under high strain rate deformation conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

East Asian Rainbands and Associated Circulation over the Tibetan Plateau Region

Abstract Rainbands that migrate northward from spring to summer are persistent features of the East Asian summer monsoon. This study employs a machine learning algorithm to identify individual East Asian rainbands from May to August in the 6-hourly ERA-Interim reanalysis product and captures rainband events during these months for the period 1979–2018. The median duration of rainband events at any location in East Asia is 12 h, and the centroids of these rainbands move northward continuously from approximately 28°N in late May to approximately 33°N in July, instead of making jumps between quasi-stationary periods. Whereas the length and overall area of the rainbands grow monotonically from May to June, the intensity of the rainfall within the rainband dips slightly in early June before it peaks in late June. We find that extratropical northerly winds on all pressure levels over East China are the most important anomalous flow accompanying the rainband events. The anomalous northerlies augment climatological background northerlies in bringing low moist static energy air and thus generate the front associated with the rainband. Persistent lower-tropospheric southerly winds bring in moisture that feeds the rainband and are enhanced a few days prior to rainband events, but they are not directly tied to the actual rainband formation. The background northerlies could originate as part of the Rossby waves resulting from the jet stream interaction with the Tibetan Plateau. The ageostrophic circulation in the jet entrance region peaks in May and weakens in June and July and does not prove to be critical to the formation of the rainbands.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Magnetically coupled loading chamber and apparatus for in situ MAS NMR: operating under either high or low pressure

A sample chamber holder for MAS-NMR capable of operating at both low and high pressures. In one example the sample chamber holder is made up of a sample holder body defining a sample chamber therein, a connector configured to operatively statically hold an in situ rotor within the sample chamber; a coupler configured to operatively connect the sampler holder body to a magnetically coupled rotation member. The magnetically coupled rotation member is configured to engage and rotate a sealing cap from an NMR rotor in such a way so as to allow an NMR cap to be alternatively opened or sealed in-situ while the NMR rotor remains statically positioned in an NMR device.

Hu, Jian Z.↗