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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 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Pressure-Stabilized MnSb2 with Complex Incommensurate Magnetic Order

Marcasite-type compounds have been proposed as promising hosts of exotic magnetic quantum states, yet experimental realizations in stoichiometric, disorder-free systems remain limited. Here, we report the high-pressure stabilization and magnetic characterization of MnSb2, a marcasite-type compound that is thermodynamically metastable under ambient pressure. Single crystals were synthesized using a cubic multianvil press at 3.3 GPa and 490 °C for 24 h, and powder and single-crystal X-ray diffraction confirm the orthorhombic Pnnm structure. These crystals are stable at ambient pressure for a long time up to between 450 and 500 K. Heat-capacity measurements reveal phase transitions at approximately T0 ∼ 118 K and T1 ∼ 220 K. Neutron diffraction uncovers an unconventional magnetic state below T1 ∼ 220 K. Magnetic powder neutron diffraction refinements reveal possible multiple magnetic configurations that provide comparably acceptable fits to the experimental data. While most solutions are consistent with a spin-density-wave (SDW) description, helical models systematically yield inferior agreement factors. Across a broad range of models, the Mn ordered moment reaches a maximum value of approximately 2 μB and remains predominantly collinear, with minimal canting along the c-axis. At 200 K, the magnetic propagation vector is q = (0, 0.3975, 0.3783); upon cooling, the b component increases toward 0.5, reflecting a temperature-dependent evolution of the modulation. The need for modification of the magnetic model between high and low temperatures further highlights the complex and strongly temperature-dependent nature of the magnetic order in this system. These results establish MnSb2 as a pressure-stabilized marcasite magnet with a tunable, complex magnetic state and a compelling stoichiometric platform for exploring unconventional magnetic behavior, including potential altermagnetism.

Xu, Mingyu [Michigan State University , , , ,; Iow↗
DOE OSTI2024

A Test of Functional Balance Theory for Wetland Biomass Allocation in a Global Change Experiment

Abstract Forecasts of root growth and carbon sequestration under global change are compromised by uncertainty in how plants will allocate biomass between above and belowground pools. Here, we develop a simple model to assess whether functional balance theory can explain a complex biomass allocation response observed in a brackish marsh under experimental warming and elevated CO 2 . Our model shows how treatment‐driven changes in nitrogen supply and demand can explain divergent observations of root growth (i.e., maximum responses under intermediate warming and elevated CO 2 ). The model also reveals a surprising interaction between warming and eutrophication, where enhanced N loading to coastal marshes may reduce adverse impacts of warming on root growth. Our findings provide a mechanistic basis for incorporating biomass allocation into forecast models of marsh evolution. They also provide a general example of using ecological theory to decompose complex net responses observed in multi‐factor global change experiments into constituent processes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Comprehensive analytical model of the dynamic 𝑍 pinch

In this work we present an analytical 1D axisymmetric model describing the evolution of the dynamic 𝑍 pinch. This model is capable of predicting the trajectories of the imploding sheath's magnetic piston and preceding shock front, along with the velocity, pressure, density, and magnetic field profiles, for any time-dependent current, spatially varying initial density profile, and weak initial axial field. The implosion is divided into stages, with each stage described by a set of coupled ordinary differential equations derived from the ideal MHD equations. Comparisons with experimental data from the COBRA pulsed-power facility are quite promising and imply this model could prove useful in designing and analyzing future pulsed-power experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

One-to-one mapping between the electromagnetic modes of cylindrical and coaxial half-wave cavities

Design of radio frequency (RF) couplers and diagnostics require a good understanding of the electromagnetic mode patterns of RF cavities. This study investigates the adiabatic transformation of transverse magnetic (TM) modes in a cylindrical cavity into transverse electromagnetic (TEM) modes of a coaxial cavity by gradually introducing an inner conductor. Using CST Studio Suite, we simulate the eigenmode evolution as the geometry transforms from a pure cylindrical to a coaxial configuration. We track the behavior of TM010 through TM014 modes to observe the continuous evolution into the corresponding TEM0 through TEM4 modes of the coaxial cavity. The process is governed by the evolution of the electric field orientation as the geometry shifts, enabling the axial TM fields to reorient into the radial electric field configuration of TEM modes. Field patterns, eigen-frequencies, and mode indentities are analyzed throughtout the transition. The results provide simulation-based evidence that TM to TEM conversion occurs without generation of newer eigenmodes, offering a valuable insight into the design of transition regions in superconducting RF (SRF) systems and provides a foundation for experimental validation.

Accelerator Physics↗
DOE OSTI2022

Validation of NEAMS Tools Using MSRE Data

This report documents the benchmarks developed and performed for the tools and codes developed under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program utilizing the MSRE experiment data. There are three focus areas explored in this work: fuel evolution, CFD, and system transient analyses. Fuel depletion is important for MSR reactor physics and fuel cycle analysis. Fuel depletion capability is currently being developed in the Griffin reactor physics code. To support this, a benchmark problem is developed using the MSRE data and an existing depletion code with flowing fuel analysis functionality (ADDER) to validate this new capability in Griffin. The ADDER calculation is compared with the TRITON-MSR results as well as the MSRE experimental data. This benchmark can be directly used to verify and validate the Griffin fuel depletion capability in future years. For CFD simulation, the MSRE CAD model is obtained from the Copenhagen Atomics and a mesh is generated for the MSRE inlet plenum. The Nek5000 code will be employed to find the flow distribution in the MSRE inlet plenum based on the mesh generated. For system analysis, a simple benchmark problem for three types of MSR system transients is developed. The SAM and SPECTRA codes are used to solve the simple problem, and the results from the two codes agree well. The SAM code is also employed to obtain the frequency response of the MSRE system at the 5 and 8 MWt power levels. The results agree well with the experiment measurements. These verification and validation efforts gives SAM users more confidence in MSR system transient simulations using SAM. Lastly, the SAM-Griffin Multiphysics coupling work is initiated. A simple one-way coupling of evaluating the precursor drift effect on the MSRE k-eff is demonstrated. This preliminary coupling work serves as the basis for future more complex Multiphysics simulation and modelling.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Flavor Fragmentation Function Factorization

A definition of partonic jet flavor that is both theoretically well-defined and experimentally robust would have profound implications for measurements and predictions especially for heavy flavor applications. Recently, a definition of jet flavor was introduced as the net flavor flowing along the direction of the Winner-Take-All axis of a jet which is soft safe to all orders, but not collinear safe. Here, we exploit the lack of collinear safety and propose a factorization theorem of perturbative flavor fragmentation functions that resum collinear divergences and describe the evolution of flavor from the short distance of jet production to the long distance at which hadronization occurs. Collinear flavor evolution is governed by a small modification of the DGLAP equations. We present a detailed all-orders analysis and identify exact relations that must hold amongst the various anomalous dimensions by probability conservation and the existence of fixed points of the renormalization group flow. We explicitly validate the factorization theorem at one-loop order, and demonstrate its consistency at two loops in particular flavor channels. Starting at two-loops, constraints on phase space imposed by flavor measurements potentially allow for non-trivial soft contributions, but we demonstrate that they are scaleless and so explicitly vanish, ensuring that soft particles are summed inclusively and all divergences are exclusively collinear in nature. This factorization theorem opens the door to precision calculations with identified flavor in the infrared.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Hydrogen Evolution on Electrode‐Supported Pt n Clusters: Ensemble of Hydride States Governs the Size Dependent Reactivity

Abstract We report the size‐dependent activity and stability of supported Pt 1,4,7,8 for electrocatalytic hydrogen evolution reaction, and show that clusters outperform polycrystalline Pt in activity, with size‐dependent stability. To understand the size effects, we use DFT calculations to study the structural fluxionality under varying potentials. We show that the clusters can reshape under H coverage and populate an ensemble of states with diverse stoichiometry, structure, and thus reactivity. Both experiment and theory suggest that electrocatalytic species are hydridic states of the clusters (≈2 H/Pt). An ensemble‐based kinetic model reproduces the experimental activity trend and reveals the role of metastable states. The stability trend is rationalized by chemical bonding analysis. Our joint study demonstrates the potential‐ and adsorbate‐coverage‐dependent fluxionality of subnano clusters of different sizes and offers a systematic modeling strategy to tackle the complexities.

Zhang, Zisheng↗
DOE OSTI2023

Hydrogen Evolution on Electrode–Supported Ptn Clusters: Ensemble of Hydride States Governs the Size Dependent Reactivity

We report the size-dependent activity and stability of supported Pt1,4,7,8 for electrocatalytic hydrogen evolution reaction, and show that clusters outperform polycrystalline Pt in activity, with sizedependent stability. To understand the size effects, we use DFT calculations to study the structural fluxionality under varying potentials. We show that the clusters can reshape under H coverage and populate an ensemble of states with diverse stoichiometry, structure, and thus reactivity. Both experiment and theory suggest that electrocatalytic species are hydridic states of the clusters (~2 H/Pt). An ensemble-based kinetic model reproduces the experimental activity trend and reveals the role of metastable states. Furthermore, the stability trend is rationalized by chemical bonding analysis. Our joint study demonstrates the potential- and adsorbate-coverage-dependent fluxionality of subnano clusters of different sizes and offers a systematic modeling strategy to tackle the complexities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

An experimental study on gas-liquid phase fluid migration in hydrate-bearing sediments during hydrate dissociation

Natural gas hydrate production tests face problems such as severe sand blockage, poor gas-liquid phase separation, and significant land subsidence. This is because of the insufficient understanding of the complex phase transition and gas-liquid multi-phase fluid migration during hydrate dissociation. In hydrate-bearing sediment systems, hydrate phase transition couples with gas-liquid fluid migration. The phase transition causes changes in pore structure, which in turn modifies porous infiltration parameters and fluid flow capacity. Meanwhile, alterations in phase interfaces affect key parameters like surface tension and wettability. Gas-liquid fluid migration influences heat and mass transfer, thus affecting phase equilibrium and dissociation rates. To bridge the gap in describing gas-liquid fluid migration during hydrate dissociation in experiments, this research innovatively integrated an unsteady-state gas displacement by water and a quantitative hydrate dissociation process, independently developed a multi-phase seepage experimental system suitable for hydrate dissociation and determined the relationship between seepage parameters and hydrate saturation under different porosity. The results are as follows: a) Core samples with higher initial porosity show a greater recovery rate of fluid flow capacity. b) The retarding effect of multi-phase fluid has a more significant impact on the migration of the wetting phase fluid (water) than that of the non-wetting phase fluid (methane). c) During hydrate dissociation, the evolution of absolute permeability shows an “S-shaped” pattern, and the evolution of relative permeability shows a “wiring-harness” pattern. In conclusion, the findings can provide a theoretical basis for preventing geological disasters and for geotechnical engineering design during hydrate production.

58 GEOSCIENCES↗
DOE OSTI2022

Multiscale dynamic experiments on fiber-reinforced composites with damage assessment using high-speed synchrotron X-ray phase-contrast imaging

We report fiber-reinforced composites (FRCs) have been widely used as protection materials to replace heavier metals. However, predictive capabilities for the impact-induced failure of FRCs have not been well-developed. In this work, we introduced an integrated technique to visualize the dynamic failure of FRCs, with the modified Kolsky bar loading and the high-speed synchrotron X-ray phase-contrast imaging (PCI). We summarize our experimental studies across the FRCs’ structural levels by using this integrated technique, including single-fiber tensile experiments, fiber/matrix debonding experiments, and single-edge notched bending experiments on composite laminates. It is revealed that the high-speed synchrotron X-ray PCI technique possesses sufficient spatial resolution to identify the failure behavior of a single fiber in the 10-μm scale level, as well as temporal resolution to identify the time sequence of internal dynamic damage evolution. The technique can penetrate through the opaque composite sample and provide real-time visualization of small-scale damaging mechanisms such as the embedded fiber’s sliding in the matrix and the fiber’s transverse debonding with the matrix. At an expanding scale, the technique can identify the crack initiation and track the cracking behavior inside a single ply or between different plies of a composite laminate. High-speed visualization inside the material by this integrated technique provides critical deformation and failure information to develop physical understanding of the damage inside composites under impact.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Probing many-body dynamics in a two-dimensional dipolar spin ensemble

Abstract The most direct approach for characterizing the quantum dynamics of a strongly interacting system is to measure the time evolution of its full many-body state. Despite the conceptual simplicity of this approach, it quickly becomes intractable as the system size grows. An alternate approach is to think of the many-body dynamics as generating noise, which can be measured by the decoherence of a probe qubit. Here we investigate what the decoherence dynamics of such a probe tells us about the many-body system. In particular, we utilize optically addressable probe spins to experimentally characterize both static and dynamical properties of strongly interacting magnetic dipoles. Our experimental platform consists of two types of spin defects in nitrogen delta-doped diamond: nitrogen-vacancy colour centres, which we use as probe spins, and a many-body ensemble of substitutional nitrogen impurities. We demonstrate that the many-body system’s dimensionality, dynamics and disorder are naturally encoded in the probe spins’ decoherence profile. Furthermore, we obtain direct control over the spectral properties of the many-body system, with potential applications in quantum sensing and simulation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Theoretical studies of chemical reactions related to the formation and growth of polycyclic aromatic hydrocarbons (PAH) and molecular properties of their key intermediates (Final Progress Report)

The formation mechanisms of polycyclic aromatic hydrocarbons, (PAHs) – organic molecules carrying fused benzene rings – are of great interest to scientists and engineers due to their importance in combustion chemistry and astrochemistry. On Earth, PAHs are largely produced in incomplete combustion of fossil fuel and are considered as critical precursors to unwanted soot particles leading to combustion inefficiency and causing air pollution along with detrimental health effects. Simple PAH molecules initially formed in the gas phase, are further involved in a build-up process in combustion flames leading to larger PAH, bowl-shaped nanostructures, fullerenes, and solid-phase species including carbonaceous dust, graphene particles, and soot. In deep space, PAH and their derivatives are potential key intermediates and nucleation sites leading eventually to carbonaceous nanoparticles (“interstellar grains”). Therefore, the understanding of the key processes in the synthesis of PAHs along with their precursors and their degradation mechanisms in combustion systems and in interstellar, circumstellar, and planetary atmospheric environments will provide critical insights into how complex aromatic structures, carbonaceous nanoparticles, and fullerenes are formed and destroyed. Achieving this understanding is an important step in the development of the efficient combustion processes and of the ecofriendly devices with reduced environmental pollution as well as technological strategies for the production of hydrogen and solid carbon through thermal or plasma-assisted pyrolysis of natural gas and biomass. Also, the understanding of the key processes of PAH and soot growth will help in our comprehension of chemical evolution in the universe. Detailed information on the mechanisms and reliable rate constants of the key elementary chemical reactions involved in PAH formation and destruction processes and in inception of soot particles is often missing, with the main deficiencies being the absence of temperature- and pressure-dependent rate constants for the broad range of conditions occurring in various terrestrial and interstellar processes and the lack of data on the reaction products and their branching ratios. Complementary to experimental studies, these gaps in knowledge can be filled by using quantum chemical calculations of reaction potential energy surfaces providing us with accurate energies of reaction products, intermediates, and transition states, revealing the reaction mechanism, and giving the molecular properties required to compute rate constants for relevant reaction steps and product branching ratios using the RRKM-Master Equation (ME) method. Molecular dynamics (MD) simulations can be used in cases when a reaction rate cannot be properly described by statistical theories. During the terminal renewal project period we employed these ab initio/RRKM-ME and MD approaches to complete our studies on several key reactions relevant to the formation/growth of PAH and inception of soot particles including (1) the reaction mechanism and kinetics of the resonance stabilized fulvenallenyl radical with propargyl and C 3 H 4 isomers; (2) the reaction mechanism and kinetics for the C + indene and C 2 + styrene reactions producing naphthyl or azulenyl radicals in low-temperature environments; (3) the MD study of non-equilibrium dimerization of acepyrene and coronene and its radical. The information derived from our theoretical calculations contributed to a better fundamental understanding of the reaction mechanisms and provide missing critical kinetic data to improve combustion models of hydrocarbon fuels and astrochemical models of the growth of carbonaceous molecules and particles in cold molecular clouds, circumstellar envelopes, and planetary atmospheres.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Machine learning model inputs, outputs, and scripts associated with “Artificial intelligence-guided iterations between observations and modeling significantly improve environmental predictions”

NOTE: The manuscript associated with this data package is currently in review. The data may be revised based on reviewer feedback. Upon manuscript acceptance, this data package will be updated with the final dataset and additional metadata. This data package is associated with the manuscript “Artificial intelligence-guided iterations between observations and modeling significantly improve environmental predictions” (Malhotra et al., in prep). This effort was designed following ICON (integrated, coordinated, open, and networked) principles to facilitate a model-experiment (ModEx) iteration approach, leveraging crowdsourced sampling across the contiguous United States (CONUS). New machine learning models were created every month to guide sampling locations. Data from the resulting samples were used to test and rebuild the machine learning models for the next round of sampling guidance. Associated sediment and water geochemistry and in situ sensor data can be found at https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1923689, https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1729719, and https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1603775. This data package is associated with two GitHub repositories found at https://github.com/parallelworks/dynamic-learning-rivers and https://github.com/WHONDRS-Hub/ICON-ModEx_Open_Manuscript. In addition to this readme, this data package also includes two file-level metadata (FLMD) files that describes each file and two data dictionaries (DD) that describe all column/row headers and variable definitions. This data package consists of two main folders (1) dynamic-learning-rivers and (2) ICON-ModEx_Open_Manuscript which contain snapshots of the associated GitHub repositories. The input data, output data, and machine learning models used to guide sampling locations are within dynamic-learning-rivers. The folder is organized into five top-level directories: (1) “input_data” holds the training data for the ML models; (2) “ml_models” holds machine learning (ML) models trained on the data in “input_data”; (3) “examples” contains files for direct experimentation with the machine learning model, including scripts for setting up “hindcast” run; (4) “scripts” contains data preprocessing and postprocessing scripts and intermediate results specific to this data set that bookend the ML workflow; and (5) “output_data” holds the overall results of the ML model on that branch. Each trained ML model resides on its own branch in the repository; this means that inputs and outputs can be different branch-to-branch. There is also one hidden directory “.github/workflows”. This hidden directory contains information for how to run the ML workflow as an end-to-end automated GitHub Action but it is not needed for reusing the ML models archived here. Please see the top-level README.md in the GitHub repository for more details on the automation. The scripts and data used to create figures in the manuscript are within ICON-ModEx_Open_Manuscript. The folder is organized into four folders which contain the scripts, data, and pdf for each figure. Within the “fig-model-score-evolution” folder, there is a folder called “intermediate_branch_data” which contains some intermediate files pulled from dynamic-learning-rivers and reorganized to easily integrate into the workflows. NOTE: THIS FOLDER INCLUDES THE FILES AT THE POINT OF PAPER SUBMISSION. IT WILL BE UPDATED ONCE THE PAPER IS ACCEPTED WITH ANY REVISIONS AND WILL INCLUDE A DD/FLMD AT THAT POINT. We thank the United States Forest Service, Washington Department of Fish and Wildlife, Washington Department of Natural Resources, Cowiche Canyon Conservatory, Washington State Parks and Recreation Commission (Scientific Research Permit #210901), and the Confederated Tribes and Bands of the Yakama Nation for access to field locations where the samples labeled “SSS” were collected. We also thank the Yakama Nation Tribal Council and Yakama Nation Fisheries for working with us to facilitate sample collection and optimization of data usage according to their values and worldview. WHONDRS consortium members were asked to provide any acknowledgments for the collection of samples labeled “CM” and the following is a list of acknowledgments that were submitted with their corresponding Site IDs: (MART) Research activities were conducted in part on the Wind River Experimental Forest within the Gifford Pinchot National Forest; (MP- 100379) Philadelphia is part of Lenapehoking, the ancestral homelands of the Lenape peoples; (MP-102398) Land surveyed is the ancestral homelands of the Nookhose'iinenno (Arapaho), Tsis tsis'tas (Cheyenne), and Nuuchu (Ute); (MP-100749 and MP- 100747) Georgia Coastal Ecosystem LTER, OCE-1832178; (SP-70 and SP-72) Eastern Shoshone, Shoshone-Bannock; (MP- 102944) Funded by Oregon Watershed Enhancement Board. On the traditional lands of the Confederated Tribes of the Siletz, Confederated Tribes of the Grand Rhonde, and the Clatsop-Nehalem Confederated Tribe; (MP- 100607) Holiday Creek is located on the traditional territory of the Monacan Indian Nation; (SP-45) Lafayette Blue Springs State Park; (MP-102420) NSF DEB-2016749; (MP-100019) New Hampshire Agriculture Experiment Station; (SP-35) Rayonier (land owner; https://www.rayonier.com/); (MP- 101276) US Department of Energy, Office of Science, Biological and Environmental Research, Subsurface Biogeochemical Research, Watershed Dynamics and Evolution SFA at ORNL; (MP- 103224) Watershed Dynamics and Evolution SFA at ORNL; (MP- 101584) Traditional lands of the Oceti Sakowin (Dakota, Lakota, Nakoda) and Anishinaabe Peoples.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Bottomonium suppression and elliptic flow using Heavy Quarkonium Quantum Dynamics

We introduce a framework called Heavy Quarkonium Quantum Dynamics (HQQD) which can be used to compute the dynamical suppression of heavy quarkonia propagating in the quark-gluon plasma using real-time in-medium quantum evolution. Using HQQD we compute large sets of real-time solutions to the Schrödinger equation using a realistic in-medium complex-valued potential. We sample 2 million quarkonia wave packet trajectories and evolve them through the QGP using HQQD to obtain their survival probabilities. The computation is performed using three different HQQD model parameter sets in order to estimate our systematic uncertainty. After taking into account final state feed down we compare our results to existing experimental data for the suppression and elliptic flow of bottomonium states and find that HQQD predictions are good agreement with available data for R AA as a function of N part and p T collected at \( \sqrt{s_{\mathrm{NN}}} \) = 5 . 02 TeV. In the case of v 2 for the various states, we find that the path-length dependence of ϒ(1 s ) suppression results in quite small v 2 for ϒ(1 s ). Our prediction for the integrated elliptic flow for ϒ(1 s ) in the 10 – 90% centrality class, which now includes an estimate of the systematic error, is v 2 [ϒ(1 s )] = 0 . 003 ± 0 . 0007 ± \( {}_{0.0013}^{0.0006} \) . We also find that, due to their increased suppression, excited bottomonium states have a larger elliptic flow. Based on this observation we make predictions for v 2 [ϒ(2 s )] and v 2 [ϒ(3 s )] as a function of centrality and transverse momentum.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Viscosity-temperature relation based on the evolution of medium-range structures of silica

The viscosity of glass is the most important technological property to glass manufactures and various applications. Practically, finding an accurate equation to express the glass viscosity behavior in the entire glass transition temperature range is tremendously challenge because it spans more than ten orders of magnitude. After a brief review of existing empirical viscosity equations, this work focuses on the correlating silica viscosity behavior with the evolution of glass medium-range structure, based on the recently proposed nanoflake model. From this new model, a new equation is constructed, which correctly describes the Arrhenius-type behavior of silica viscosity η above the melting temperature Tm, and non-Arrhenius-type behavior from Tm to a critical temperature Tc. At temperature lower than Tc, the equation predicts Arrhenius-type behavior again for the viscous flow with increased activation energy. The new equation agrees with experimental data in the entire temperature spanned from extremely high to extremely low. Furthermore, the application of the new equation is shown to extend to sodium silicate glasses as well.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Melting and density of MgSiO 3 determined by shock compression of bridgmanite to 1254GPa

The essential data for interior and thermal evolution models of the Earth and super-Earths are the density and melting of mantle silicate under extreme conditions. Here, we report an unprecedently high melting temperature of MgSiO 3 at 500 GPa by direct shockwave loading of pre-synthesized dense MgSiO3 (bridgmanite) using the Z Pulsed Power Facility. We also present the first high-precision density data of crystalline MgSiO 3 to 422 GPa and 7200 K and of silicate melt to 1254 GPa. The experimental density measurements support our density functional theory based molecular dynamics calculations, providing benchmarks for theoretical calculations under extreme conditions. The excellent agreement between experiment and theory provides a reliable reference density profile for super-Earth mantles. Furthermore, the observed upper bound of melting temperature, 9430 K at 500 GPa, provides a critical constraint on the accretion energy required to melt the mantle and the prospect of driving a dynamo in massive rocky planets.

58 GEOSCIENCES↗
DOE OSTI2024

Low-index mesoscopic surface reconstructions of Au surfaces using Bayesian force fields

Metal surfaces have long been known to reconstruct, significantly influencing their structural and catalytic properties. Many key mechanistic aspects of these subtle transformations remain poorly understood due to limitations of previous simulation approaches. Using active learning of Bayesian machine-learned force fields trained from ab initio calculations, we enable large-scale molecular dynamics simulations to describe the thermodynamics and time evolution of the low-index mesoscopic surface reconstructions of Au (e.g., the Au(111)-‘Herringbone,’ Au(110)-(1 × 2)-‘Missing-Row,’ and Au(100)-‘Quasi-Hexagonal’ reconstructions). This capability yields direct atomistic understanding of the dynamic emergence of these surface states from their initial facets, providing previously inaccessible information such as nucleation kinetics and a complete mechanistic interpretation of reconstruction under the effects of strain and local deviations from the original stoichiometry. We successfully reproduce previous experimental observations of reconstructions on pristine surfaces and provide quantitative predictions of the emergence of spinodal decomposition and localized reconstruction in response to strain at non-ideal stoichiometries. A unified mechanistic explanation is presented of the kinetic and thermodynamic factors driving surface reconstruction. Furthermore, we study surface reconstructions on Au nanoparticles, where characteristic (111) and (100) reconstructions spontaneously appear on a variety of high-symmetry particle morphologies.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Ultrafast heat transfer in single palladium nanocrystals seen with an X-ray free-electron laser

We report transient highly strained structural states in individual palladium (Pd) nanocrystals, electronically heated using an optical laser, which precede their uniform thermal expansion. Using an X-ray free-electron laser probe, the evolution of individual 111 Bragg peaks is measured as a function of delay time at various laser fluences. Above a laser fluence threshold at a sufficient pump-probe delay, the Bragg peak splits into multiple peaks, indicating heterogeneous strain, before returning to a single peak, corresponding to even heat distribution throughout the lattice expanded crystal. Our findings are supported by a lattice displacement and strain model of a single nanocrystal at different delay times, which agrees with the experimental data. Our observations have implications for understanding femtosecond laser interactions with metals and the potential photo-catalytic performance of Pd.

36 MATERIALS SCIENCE↗