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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Melting Curve and Phase Relations of Fe-Ni Alloys: Implications for the Earth's Core Composition

We discuss that nickel is the second most abundant element in the Earth's core. However, the properties of Fe-Ni alloys are still poorly constrained under planetary cores conditions, in particular concerning the effect of Ni on the melting curve of Fe. Here we show that Ni alloying up to 36 wt% does not affect the melting curve of Fe up to 100 GPa. However, Ni strongly modifies the hexagonal-closed-packed/face-centered-cubic (hcp/fcc) phase boundary, pushing the hcp/fcc/liquid triple point of Fe-20wt%Ni to higher pressures and temperatures. Our results allow constraining the triple point for Fe-10wt%Ni, a composition relevant for the Earth interior, and point out a decrease of the melting temperature at core-mantle boundary by 400 K with respect to pure Fe. A lower amount of light elements than previously predicted is thus required to reduce the crystallization temperature of core materials below that of a peridotitic lower mantle, in better agreement with geochemical observations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Equation of State Measurements on Iron Near the Melting Curve at Planetary Core Conditions by Shock and Ramp Compressions

The outer core of the Earth is composed primarily of liquid iron, and the inner core boundary is governed by the intersection of the melt line and the geotherm. While there are many studies on the thermodynamic equation of state for solid iron, the equation of state of liquid iron is relatively unexplored. In this work, we use dynamic compression to diagnose the high-pressure liquid equation of state of iron by utilizing the shock-ramp capability at Sandia National Laboratories’ Z-Machine. This technique enables measurements of material states off the Hugoniot by initially shocking samples and subsequently driving a further, shockless compression. Planetary studies benefit greatly from isentropic, off-Hugoniot experiments since they can cover pressure-temperature (P-T) conditions that are close to adiabatic profiles found in planetary interiors. We used this method to drive iron to P-T conditions similar to those of the Earth’s outer-inner core boundary, along an elevated-temperature isentrope in the liquid from 275 GPa to 400 GPa. We derive the equation of state using a hybrid backward integration – forward Lagrangian technique on particle velocity traces to determine the pressure-density history of the sample. Our results are in excellent agreement with SESAME 92141, a previously published equation of state table. With our data and previous experimental data on liquid iron we provide new information on the iron melting line and derive new parameters for a Vinet-based equation of state. The table and our parameterized equation of state are applied to provide an updated means of modeling the pressure, mass, and density of liquid iron cores in exoplanetary interiors.

58 GEOSCIENCES↗
DOE OSTI2024

Thermoelastic Anomaly of Iron Carbonitride Across the Spin Transition and Implications for Planetary Cores

Carbon and nitrogen are considered as candidate light elements present in planetary cores. However, there is limited understanding regarding the structure and physical properties of Fe-C-N alloys under extreme conditions. Here diamond anvil cell experiments were conducted, revealing the stability of hexagonal-structured Fe 7 (N 0.75 C 0.25 ) 3 up to 120 GPa and 2100 K, without undergoing any structural transformation or dissociation. Notably, the thermal expansion coefficient and Grüneisen parameter of the alloy exhibit a collapse at 55–70 GPa. First-principles calculations suggest that such anomaly is associated with the spin transition of iron within Fe 7 (N 0.75 C 0.25 ) 3 . Our modeling indicates that the presence of ∼1.0 wt% carbon and nitrogen in liquid iron contributes to 9–12% of the density deficit of the Earth's outer core. The thermoelastic anomaly of the Fe-C-N alloy across the spin transition is likely to affect the density and seismic velocity profiles of (C,N)-rich planetary cores, thereby influencing the dynamics of such cores.

Geology↗
DOE OSTI2024

High Pressure Melting Curve of Fe‐Si: Implication for the Thermal Properties in Mercury's Core

The motion of liquid iron (Fe) alloy materials in the outer core drives the dynamo, which generates Mercury's magnetic field. The assessment of core models requires laboratory measurements of the melting temperature of Fe alloys at high pressure. Here, we experimentally determined the melting curve of Fe9wt%Si and Fe17wt%Si up to 17 GPa using in situ and ex situ measurements of intermetallic fast diffusion that serves as the melting criterion in a large-volume press. Our determined melting slopes are comparable with previous studies up to about 17 GPa. However, when extrapolated, our melting slopes significantly deviate from previous studies at higher pressures. For Mercury's core with a model composition of Fe9wt%Si, the melting temperature-depth profile determined in our study is lower by ∼150–250 K when compared with theoretical calculations. Using the new melting curve of Fe9wt%Si and the electrical resistivity values from a previous study of Fe8.5wt%Si, we estimate that the electronic thermal conductivity of liquid Fe9wt%Si is 30 Wm −1 K −1 at the Mercury's CMB pressure of 5 GPa and 37 Wm −1 K −1 at an assumed ICB of 21 GPa, corresponding to heat flux values of 23 mWm −2 and 32 mWm −2 , respectively. These values provide new constraints on the core models.

58 GEOSCIENCES↗
DOE OSTI2024

Observation of molecular resonant double-core excitation driven by intense X-ray pulses

The ultrashort and intense pulses of X-rays produced at X-ray free electron lasers (XFELs) have enabled unique experiments on the atomic level structure and dynamics of matter, with time-resolved studies permitted in the femto- and attosecond regimes. To fully exploit them, it is paramount to obtain a comprehensive understanding of the complex nonlinear interactions that can occur at such extreme X-ray intensities. Herein, we report on the experimental observation of a resonant double-core excitation scheme in N 2 , where two 1σ core-level electrons are resonantly promoted to unoccupied 1π$^*_g$ molecular orbitals by a single few-femtosecond broad-bandwidth XFEL pulse. The production of these neutral two-site double core hole states is evidenced through their characteristic decay channels, which are observed in good agreement with high-level theoretical calculations. Such multi-core excitation schemes, benefiting from the high interaction cross sections and state- and site-selective nature of resonant X-ray interactions, should be generally accessible in XFEL irradiated molecules, and provide interesting opportunities for chemical analysis and for monitoring ultrafast dynamic processes.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Accurate core excitation and ionization energies from a state-specific coupled-cluster singles and doubles approach

Here, we investigate the use of orbital-optimized references in conjunction with single-reference coupled-cluster theory with single and double substitutions (CCSD) for the study of core excitations and ionizations of 18 small organic molecules, without the use of response theory or equation-of-motion (EOM) formalisms. Three schemes are employed to successfully address the convergence difficulties associated with the coupled-cluster equations, and the spin contamination resulting from the use of a spin symmetry-broken reference, in the case of excitations. In order to gauge the inherent potential of the methods studied, an effort is made to provide reasonable basis set limit estimates for the transition energies. Overall, we find that the two best-performing schemes studied here for ΔCCSD are capable of predicting excitation and ionization energies with errors comparable to experimental accuracies. The proposed ΔCCSD schemes reduces statistical errors against experimental excitation energies by more than a factor of two when compared to the frozen-core core–valence separated (FC-CVS) EOM-CCSD approach – a successful variant of EOM-CCSD tailored towards core excitations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Improved core-edge compatibility using impurity seeding in the small angle slot (SAS) divertor at DIII-D

Impurity seeding studies in the slot divertor (SAS) at DIII-D have revealed a strong relationship between the detachment onset and pedestal characteristics with both target geometry and impurity species. N 2 seeding in the slot has led to the first simultaneous observation of detachment on the entire suite of boundary diagnostics viewing the SAS without degradation of core confinement. SOLPS-ITER simulations with D+C+N, full cross-field drifts and n-n collisions activated are performed for the first time in DIII-D to interpret the behavior. This illustrates a strong effect of divertor configuration and plasma drifts on the recycling source distribution with significant consequences on plasma flows. Flow reversal is found for both main ions and impurities affecting strongly the impurity transport and providing an explanation for the observed dependence on strike point location of the detachment onset and impurity leakage found in the experiments. Matched discharges with either nitrogen or neon injection show that while nitrogen does not significantly affect the pedestal, neon leads to increased pedestal pressure gradient and improved pedestal stability. Little nitrogen penetrates in the core, but a great amount of neon is found in the pedestal consistent with the different ionization potentials of the two impurities. This research demonstrates that neutral and impurity distributions in the divertor can be controlled through variations in strike point locations in a fixed baffle structure. Divertor geometry combined with impurity seeding enables mitigated divertor heat flux balancing core contamination and thus leading to enhanced divertor dissipation and improved core-edge compatibility which are essential for ITER and for future fusion reactors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Chaotic Dynamics Driven by Particle-Core Interactions

High-intensity beams in modern linacs are frequently encircled by diffuse halos, which drive sustained particle losses and result in gradual degradation of accelerating structures. In large part, the growth of halos is facilitated by internal space-charge forces within the beams, and detailed characterization of this process constitutes an active area of ongoing research. A partial understanding of dynamics that ensue within space-charge dominated beams is presented by the particle-core interaction paradigm – a mathematical model wherein single particle dynamics, subject to the collective potential of the core, are treated as a proxy for the broader behavior of the beam. In this work, we investigate the conditions for the onset of large-scale chaos within the framework of this model, and demonstrate that the propensity towards stochastic evolution is strongly dependent upon the charge distribution of the beam. In particular, we show that while particle motion within a uniformly charged beam is dominantly regular, rapid deterministic chaos readily arises within space-charge dominated Gaussian beams. Importantly, we find that for sufficiently high values of the beam’s space charge and beam pulsation amplitude, enhanced chaotic mixing between the core and the halo can lead to an enhanced radial diffusion of charged particles. We explain our results from analytic grounds by demonstrating that chaotic motion is driven by the intersection of two principal resonances of the system, and derive the relevant overlap conditions. Additionally, our analysis illuminates a close connection between the mathematical formulation of the particle-core interaction model and the Andoyer family of integrable Hamiltonians

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Long-range model of vibrational autoionization in core-nonpenetrating Rydberg states of NO

In high orbital angular momentum (ℓ ≥ 3) Rydberg states, the centrifugal barrier hinders the close approach of the Rydberg electron to the ion-core. As a result, these core-nonpenetrating Rydberg states can be well described by a simplified model in which the Rydberg electron is only weakly perturbed by the long-range electric properties (i.e., multipole moments and polarizabilities) of the ion-core. We have used a long-range model to describe the vibrational autoionization dynamics of high-ℓ Rydberg states of nitric oxide (NO). In particular, our model explains the extensive angular momentum exchange between the ion-core and the Rydberg electron that had been previously observed in vibrational autoionization of f (ℓ = 3) Rydberg states. These results shed light on a long-standing mechanistic question around these previous observations and support a direct, vibrational mechanism of autoionization over an indirect, predissociation-mediated mechanism. In addition, our model correctly predicts newly measured total decay rates of g (ℓ = 4) Rydberg states because for ℓ ≥ 4, the non-radiative decay is dominated by autoionization rather than predissociation. We examine the predicted NO + ion rotational state distributions generated by vibrational autoionization of g states and discuss applications of our model to achieve quantum state selection in the production of molecular ions.

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

Slater transition methods for core-level electron binding energies

Methods for computing core-level ionization energies using self-consistent field (SCF) calculations are evaluated and benchmarked. These include a “full core hole” (or “ΔSCF”) approach that fully accounts for orbital relaxation upon ionization, but also methods based on Slater’s transition concept in which the binding energy is estimated from an orbital energy level that is obtained from a fractional-occupancy SCF calculation. A generalization that uses two different fractional-occupancy SCF calculations is also considered. The best of the Slater-type methods afford mean errors of 0.3–0.4 eV with respect to experiment for a dataset of K-shell ionization energies, a level of accuracy that is competitive with more expensive many-body techniques. An empirical shifting procedure with one adjustable parameter reduces the average error below 0.2 eV. Here, this shifted Slater transition method is a simple and practical way to compute core-level binding energies using only initial-state Kohn–Sham eigenvalues. It requires no more computational effort than ΔSCF and may be especially useful for simulating transient x-ray experiments where core-level spectroscopy is used to probe an excited electronic state, for which the ΔSCF approach requires a tedious state-by-state calculation of the spectrum. As an example, we use Slater-type methods to model x-ray emission spectroscopy.

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

Prompt core confinement improvement across the L–H transition in DIII-D: Profile stiffness, turbulence dynamics, and isotope effect

Here, we elaborate on the nature of the prompt core confinement improvement observed at the L–H transition in DIII-D, which is a long-standing issue unsolved for more than two decades and can impact future fusion reactor performance. Dynamic transport analysis suggests the essential role of the profile stiffness for understanding the mechanism of the prompt core confinement improvement. Beam emission spectroscopy shows that transport reduction at the core cannot be explained only by the ion scale turbulence density fluctuation suppression. Properties of nonlocal confinement improvement across the L–H transition are experimentally assessed in hydrogen (H) and deuterium (D) plasmas. Prompt core confinement improvement is found to be more rapid in the lighter hydrogen isotope.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Atomic-scale in situ observation of electron beam and heat induced crystallization of Ge nanoparticles and transformation of Ag@Ge core-shell nanocrystals

Crystallization of amorphous materials by thermal annealing has been investigated for numerous applications in the fields of nanotechnology, such as thin-film transistors and thermoelectric devices. The phase transition and shape evolution of amorphous germanium (Ge) and Ag@Ge core–shell nanoparticles with average diameters of 10 and 12 nm, respectively, were investigated by high-energy electron beam irradiation and in situ heating within a transmission electron microscope. The transition of a single Ge amorphous nanoparticle to the crystalline diamond cubic structure at the atomic scale was clearly demonstrated. Depending on the heating temperature, a hollow Ge structure can be maintained or transformed into a solid Ge nanocrystal through a diffusive process during the amorphous to crystalline phase transition. Selected area diffraction patterns were obtained to confirm the crystallization process. In addition, the thermal stability of Ag@Ge core–shell nanoparticles with an average core of 7.4 and a 2.1 nm Ge shell was studied by applying the same beam conditions and temperatures. The results show that at a moderate temperature (e.g., 385 °C), the amorphous Ge shell can completely crystallize while maintaining the well-defined core–shell structure, while at a high temperature (e.g., 545 °C), the high thermal energy enables a freely diffusive process of both Ag and Ge atoms on the carbon support film and leads to transformation into a phase segregated Ag–Ge Janus nanoparticle with a clear interface between the Ag and Ge domains. In conclusion, this study provides a protocol as well as insight into the thermal stability and strain relief mechanism of complex nanostructures at the single nanoparticle level with atomic resolution.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Uncovering the three-dimensional structure of upconverting core–shell nanoparticles with multislice electron ptychography

In photon upconverting core–shell nanoparticles, structure strongly dictates performance. Typical imaging in scanning transmission electron microscopy has sufficient resolution to probe the atomic structure of these nanoparticles, but contrast, dose, and projection limitations make conventional methods insufficient for fully characterizing these structures. Phase retrieval techniques provide a promising alternative imaging mode, and, in particular, multislice electron ptychography can recover depth-dependent information. Here, we study beam-sensitive photon upconverting core–shell nanoparticles with a multislice ptychography approach using a low electron dose to avoid damage. Large strain fields arise in these heterostructures due to the mismatch in lattice parameter between the core and the shell. We reconstruct both a nanoparticle that appears defect-free and one that has a large break in the side and map the distribution of strain in 3D by computing distortion fields from high-resolution potential images of each slice. In the defect-free nanoparticle, we observe twisting of the shell, while in the broken nanoparticle, we measure the 3D position of the crack, the core, and dislocations. These results highlight the advantage of multislice electron ptychography to recover 3D information from a single scan, even under strict electron dose requirements from beam-sensitive samples.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Core-edge modeling of gyrokinetic turbulence by coupling the delta-f and total-f models in the XGC code

Whole device gyrokinetic turbulence is modeled using a delta-f model in the core coupled to a total-f model in the edge. This new model is implemented in the gyrokinetic code X-Point Included Gyrokinetic Code (XGC) and works within a single simulation. It employs a canonical Maxwellian background in the core and the usual local Maxwellian in the edge. These different core and edge backgrounds are coupled over an overlap region. A thermal-bath operator is used to keep δf small in the core.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Advanced Simulation of ITER Core X-ray Crystal Spectroscopy

X-Ray Simulation Analysis (XRSA) is an analytical ray-tracing mixed code developed specifically for the ITER Core X-Ray Crystal Spectroscopy (XRCS-Core) diagnostic, which employs a dual-reflection configuration incorporating multiple pre-reflectors made of Highly Oriented Pyrolytic Graphite (HOPG) and spherically curved analyzing crystals. The ITER XRCS-Core is designed for high spectral resolution measurement in specific wavelength ranges, including narrow bands around 1.354 Å for W 64+ , 2.19 Å for Xe 51+ , and 2.555 Å for Xe 44+ and Xe 47+ , enabling diagnostic capability across a broad electron temperature range in the ITER plasma. XRSA facilitates efficient simulation of the spectral performance of this complex X-ray spectroscopic system. Recent updates to the XRSA code have incorporated two critical effects: auto-focusing, which specifically applies to HOPG, and polarization. These two effects are particularly important in the dual-reflection configuration used in the ITER XRCS-Core system to provide more accurate modeling results. Here, simulations conducted with the updated code demonstrate that polarization has a substantial impact on the performance of the dual-reflection system. Additionally, the combined influence of polarization and system layout introduces performance variations across channels through the same crystal.

Computer graphics↗
DOE OSTI2025

Probing autoionization decay lifetimes of the 4d−16ℓ core-excited states in xenon using attosecond noncollinear four-wave-mixing spectroscopy

The decay of core-excited states is a sensitive probe of autoionization dynamics and correlation effects in many-electron systems, occurring on ultrafast timescales. Xenon, with its dense manifold of autoionizing resonances that can be coupled with near-infrared light, provides a platform to investigate these processes. In this work, the autoionization decay lifetimes of 4d-16ℓ (ℓ = s, p, d, …) core-excited states in xenon atoms are probed with extreme ultraviolet (XUV) attosecond noncollinear four-wave-mixing (FWM) spectroscopy. The 4d{5/2,3/2}-16p XUV-bright states (optically dipole-allowed) exhibit decay lifetimes of ∼6 fs, which is consistent with spectator-type decay. In contrast, the 4d{5/2,3/2}-16s and 4d{5/2,3/2}-16d XUV-dark states (optically dipole forbidden) show longer decay lifetimes of ∼20 fs. Photoionization calculations confirm that all core-hole states with 4d character should decay via spectator channels in ≤6 fs, suggesting that the apparently longer dark-state decay times arise from an alternative mechanism. A few-level simulation of the FWM process shows that the inclusion of a nearby, longer-lived dark state can mimic the experimental FWM signal, suggesting population cycling with a second electronic state with non-4d character. Ab initio calculations support the presence of such multielectron excited states in the 60-70 eV range. These results demonstrate that FWM signals can encode coupled-state dynamics when probing complex systems, highlighting the importance of combining theoretical and experimental approaches to disentangle accurate core-level decay pathways and lifetimes.

Puskar, Nicolette G↗
DOE OSTI2026

AlGaN/GaN Core-Shell Nanofin Diodes on Si Substrates for Vertical GaN Electronics

We demonstrate plasma-assisted MBE selective-area growth of GaN/AlGaN core-shell structures on Si(111) as a path to vertical GaN devices. The selective-area growth enables the full vertical and uniform core-shell fin structures to be realized in a continuous growth without breaking vacuum. TEM images and EDS mapping of the core-shell structures show well-aligned crystal structure and sharp heterointerfaces. Dislocation filtering was observed in STEM imaging of the fin structure. P-N junction diodes fabricated with GaN/AlGaN core-shell structures reveal ideality factors as low as 1.5, and the reverse-bias leakage is consistent with trap-assisted space-charge-limited conduction. While practical challenges exist, including material-related leakage, growth-related challenges and optimization, this demonstration of p-n junction by this method may provide a path to vertical Superjunction device concepts in GaN and related materials.

Xiong, Juncheng [University of Notre Dame, IN (Uni↗
DOE OSTI2026

Thermal-Hydraulic-Mechanical Modeling and Simulation of Sodium-Potassium–Cooled MARVEL Microreactor Core

The U.S. Department of Energy's Microreactor Program, with Idaho National Laboratory's development of a nuclear microreactor applications test bed named MARVEL, aims to support R&D for the deployment of small, transportable reactors across civilian, industrial, and defense sectors. The MARVEL microreactor, an 85-kWth thermal fission reactor, incorporates TRIGA nuclear fuel and a sodium-potassium eutectic as its primary coolant, designed for safety and efficiency, with natural circulation eliminating the risk of critical heat flux conditions. The reliance on natural circulation for primary cooling means the reactor avoids using fuel spacers to minimize core pressure drop, which could disrupt the primary coolant's natural flow. However, the reactor core’s tight P/D ratio of 1.05, in the absence of fuel spacers, could pose a risk of fuel rod contact and increased peak cladding temperatures. To ensure the reactor safety, this study conducted computational modeling and simulations to investigate the reactor's thermal-hydraulic-mechanical characteristics, including the reactor core heat transfer coefficients, the potential for rod-to-rod contact, and assessed its impact on peak cladding temperature and overall reactor safety. The computational analyses of the MARVEL microreactor core revealed that the thermal deformation of fuel rods under worst-case scenario may lead to the fuel rod contact, but the peak cladding temperatures will remain significantly lower than the safety criteria, ensuring the safety operation reactor without fuel spacers under normal operating conditions.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗