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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Coupled model for liquid lithium plasma facing components

Numerical analysis provides the design choice and operating window of liquid metal Plasma Facing Components (PFC) concepts. Coupled analysis of boundary plasma together with the surrounding boundary structures is required. Here, to achieve this goal, PPPL is developing a comprehensive multi-physics model for modeling of PFCs in fusion devices. The model includes the fluid-kinetic code SOLPS-ITER and the flow and heat transfer code CFX from ANSYS. SOLPS-ITER was augmented with a liquid metal boundary condition algorithm, allowing direct two-way coupling of the plasma analysis with the two-dimensional analytical slab flow model which includes heat convection in the liquid metal PFC. The target heat flux resulting from this coupled analysis is used as a boundary condition for detailed 3D Computational Fluid Dynamics (CFD) Magneto Hydro Dynamics (MHD) and heat transfer analysis. A new formulation of MHD equations is introduced in the numerical procedure ensuring current conservation of the discretized equations. Results of the 3D analysis are used for final validation of the coupled model. A PFC design where a porous wall is used to stabilize the liquid metal surface, while MHD drive is used to push the liquid metal flow inside the PFC, will be investigated in the regimes where vapor shielding is created for enhanced volumetric plasma heat dissipation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Multistage Stabilized Continuation for Indirect Optimal Control of Three-Dimensional Hypersonic Trajectories

This work presents the development of a multistaged stabilized continuation for the three-dimensional unpowered hypersonic trajectory planning problem using indirect optimal control methods. The stabilized continuation method is noniterative and guaranteed to terminate within a finite number of floating point operations, thereby making it well suited for onboard autonomous implementations. Here, we present a multistage formulation of the stabilized continuation scheme that involves starting with a “loose” integration tolerance during the first stage and ramping up toward a “strict” integration tolerance through subsequent stages. An important benefit of this approach is that even when the solution to the underlying optimal control problem is numerically unstable, such as with the hypersonic vehicle footprint generation problem, the stabilized continuation algorithm is shown to be successful in finding a solution while providing some additional insights into the underlying cause of the numerical instability.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

Time Evolution and Diurnal Variability of the Parametric Sensitivity of Turbine-Height Winds in the MYNN-EDMF Parameterization

The Mellor-Yamada-Nakanishi-Niino (MYNN) parameterization applied in the Weather Research and Forecasting (WRF) model has been augmented to include the Eddy-Diffusion Mass-Flux (EDMF) approach to better represent transport by boundary-layer eddies. This change includes the addition of new parameters associated with convective updrafts and boundary-layer clouds. These additions lead to new parametric sensitivities in the hub-height wind speed compared to simulations using the standard MYNN parameterization that were explored previously. This work builds on efforts focused on WRF’s MYNN parameterization by examining the sensitivity of hub-height wind speed to parameters in the MYNN-EDMF parameterization as a function of simulation lead time. Summer and winter periods were selected from the second Wind Forecast Improvement Project (WFIP2). Five sets of simulations were completed for each season, with lead times ranging from 2 to 6 days. The results show that the sensitivity to the new parameters associated with the EDMF scheme is generally small compared to other parameters, with the largest impact in convective boundary layers. The spread in the perturbed parameter ensembles was found to grow quickly over the first 8 to 19 hours in the summer simulations and 17 to 24 hours in the winter simulations with little change after that, regardless of the simulation length. A strong diurnal cycle in the parameter sensitivity was also found associated with changes in the atmospheric stability, as well as an increase in the sensitivity to the entrainment parameter used in the EDMF parameterization that is associated with increasing fractional areas covered by plumes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Aerosols consistently suppress the convective boundary layer development

Aerosols with different vertical distribution and various optical properties induce diverse heating rates and thereby affecting convective boundary layer (CBL) development. Our results showed consistent CBL-suppression of aerosols during daytime with numerical experiments, in which aerosols were specified at different heights with synthesized single scattering albedo from 64 studies and asymmetry factor from 20 studies globally. Absorbing aerosols concentrated below but close to the CBL top had the strongest suppression effect on CBL development relative to that concentrated near surface or above CBL. Aerosol cooling effect by attenuating incident solar radiation and surface heat flux exceeded its warming effect by reheating the atmosphere layer with absorbed shortwave radiation, and eventually declined net heating rate, which inhibited CBL development, lowered mixed-layer potential temperature and stabilized atmospheric stratification. Stove effect of absorbing aerosols (CBL enhancement) under a zero background aerosol extinction coefficient is negligible for dominant dome effect (CBL suppression) which consistently suppresses CBL development regardless of aerosol vertical height and background aerosol extinction coefficient. Our study also highlighted the importance of specifying background aerosol extinction coefficient in numerical experiments for accurate assessment of aerosol radiative forcing and CBL-aerosol interactions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Approximate Bacon-Shor code and holography

We explicitly construct a class of holographic quantum error correction codes with non-trivial centers in the code subalgebra. Specifically, we use the Bacon-Shor codes and perfect tensors to construct a gauge code (or a stabilizer code with gauge-fixing), which we call the holographic hybrid code. This code admits a local log-depth encoding/decoding circuit, and can be represented as a holographic tensor network which satisfies an analog of the Ryu-Takayanagi formula and reproduces features of the sub-region duality. We then construct approximate versions of the holographic hybrid codes by “skewing” the code subspace, where the size of skewing is analogous to the size of the gravitational constant in holography. These approximate hybrid codes are not necessarily stabilizer codes, but they can be expressed as the superposition of holographic tensor networks that are stabilizer codes. For such constructions, different logical states, representing different bulk matter content, can “back-react” on the emergent geometry, resembling a key feature of gravity. The locality of the bulk degrees of freedom becomes subspace-dependent and approximate. Such subspace-dependence is manifest from the point of view of the “entanglement wedge” and bulk operator reconstruction from the boundary. Exact complementary error correction breaks down for certain bipartition of the boundary degrees of freedom; however, a limited, state-dependent form is preserved for particular subspaces. We also construct an example where the connected two-point correlation functions can have a power-law decay. Coupled with known constraints from holography, a weakly back-reacting bulk also forces these skewed tensor network models to the “large N limit” where they are built by concatenating a large N number of copies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Complexions at the iron-magnetite interface

Synthesizing distinct phases and controlling crystalline defects are key concepts in materials design. These approaches are often decoupled, with the former grounded in equilibrium thermodynamics and the latter in nonequilibrium kinetics. By unifying them through defect phase diagrams, we can apply phase equilibrium models to thermodynamically evaluate defects—including dislocations, grain boundaries, and phase boundaries—establishing a theoretical framework linking material imperfections to properties. Using scanning transmission electron microscopy (STEM) with differential phase contrast (DPC) imaging, we achieve the simultaneous imaging of heavy Fe and light O atoms, precisely mapping the atomic structure and chemical composition at the iron-magnetite (Fe/Fe 3 O 4 ) interface. We identify a well-ordered two-layer interface-stabilized phase state (referred to as complexion) at the Fe[001]/Fe 3 O 4 [001] interface. Using density-functional theory (DFT), we explain the observed complexion and map out various interface-stabilized phases as a function of the O chemical potential. The formation of complexions increases interface adhesion by 20% and alters charge transfer between adjacent materials, impacting transport properties. Our findings highlight the potential of tunable defect-stabilized phase states as a degree of freedom in materials design, enabling optimized corrosion protection, catalysis, and redox-driven phase transitions, with applications in materials sustainability, efficient energy conversion, and green steel production.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Mixed polytype/polymorph formation in InSe films grown by molecular beam epitaxy on GaAs(111)B

Abstract We report the growth of InSe films on semi-insulating GaAs(111)B substrates by molecular beam epitaxy (MBE). Excellent nucleation behavior resulted in the growth of smooth, single-phase InSe films. The dominant polytype was the targeted γ-InSe. Transmission electron microscopy revealed the presence of three bulk polytypes β, γ, and ε-InSe arranged in nanosized domains, which can be interpreted as sequences of stacking faults and rotational twin boundaries of γ-InSe. Additionally, a centrosymmetric Se-In-In-Se layer polymorph with $P\bar{3}m$ symmetry was identified as typically not present in bulk. Sizeable differences in their electronic properties were found, which resulted in sizeable electronic disorder arising from the nanoscale polytype arrangement that dominated the electronic transport properties. While MBE is a viable synthesis route towards stabilization of InSe polytypes not present in the bulk, an improved understanding to form the targeted polymorph is required to ultimately inscribe a layer sequence on demand utilizing bottom-up synthesis approaches.

ferroelectrics and multiferroics↗
DOE OSTI2024

Operational Analytics Studies for ATLAS Distributed Computing: Data Popularity Forecast and Utilization of the WLCG Centers

Operational analytics is the direction of research related to the analysis of the current state of computing processes and the prediction of future states in order to anticipate imbalances and take timely measures to stabilize a complex system. There are two relevant areas in ATLAS Distributed Computing that are currently the focus of studies: user physics analysis including the forecast of popularity of data samples among users, and evaluating WLCG centers for their readiness to process user analysis payloads. Studying these areas is challenging due to the complexity involved, as it requires a comprehensive understanding of numerous boundary conditions typically found in large-scale distributed computing infrastructures. Forecasts of data popularity are problematic without the categorization of user tasks by their types (data transformation or physics analysis), which do not always appear on the surface but may induce noise, which introduces significant distortions for predictive analysis. Evaluating the WLCG resources by their analysis workloads is also a challenging task as it is necessary to find a balance between the workload of the resource, its performance, the waiting time for jobs on it, as well as the volume of jobs that it processes. This is especially difficult in a heterogeneous computing environment, where legacy resources are used along with modern high-performance machines. We will look at these areas of research in detail and discuss what tools and methods are used in our work, demonstrating results already obtained.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Topological grain boundary segregation transitions

Engineering the structure of grain boundaries (GBs) by solute segregation is a promising strategy to tailor the properties of polycrystalline materials. Solute segregation triggering phase transitions at GBs has been suggested theoretically to offer different pathways to design interfaces, but an understanding of their intrinsic atomistic nature is missing. Here, we combined atomic resolution electron microscopy and atomistic simulations to discover that iron segregation to GBs in titanium stabilizes icosahedral units (“cages”) that form robust building blocks of distinct GB phases. Owing to their five-fold symmetry, the iron cages cluster and assemble into hierarchical GB phases characterized by a different number and arrangement of the constituent icosahedral units. Our advanced GB structure prediction algorithms and atomistic simulations validate the stability of these observed phases and the high excess of iron at the GB that is accommodated by the phase transitions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Design and Stability Analysis of Control System in Multiport Autonomous Reconfigurable Solar Power Plants (MARS)

The Multiport Autonomous Reconfigurable Solar Power Plant (MARS) is an integrated photovoltaic (PV) power generation and energy storage system (ESS), that is designed to connect to both alternating current (AC) transmission grids and high-voltage direct current (HVDC) links. It is a three-phase plant consisting of numerous components with a complex hardware and hierarchical control architecture. This paper presents an approach to decouple the multivariable system of MARS using a recursive reduced-order and boundary layer system methodology. This approach enables efficient computation of the control parameters for the Ll, L2, and L3 controllers. To validate the effectiveness of the proposed control strategy, cyclic tests in accordance with pre-defined performance criteria using controller Hardware-in-the-Loop (cHIL) experiments are conducted. The results demonstrate that the MARS system operates consistently under steady-state conditions. Furthermore, the dynamic response of the MARS system to various grid events is analyzed, underlining the resilience of MARS in presence of faults or loss of generation within the connected WECC system.

Xia, Qian↗
DOE OSTI2022

Increasing the composition range of a novel τ 11 -Al 4 Fe 1.7 Si alloy with additions of Mn

Automotive applications need low-cost, lightweight, high-temperature alloys to increase vehicle efficiency. The Al–Fe–Si system provides an opportunity to develop such a material, as it consists of three low-cost elements that are all abundant in nature. Specifically, the τ 11 -Al 4 Fe 1.7 Si ternary intermetallic phase is a high-temperature, lightweight phase with high strength and good corrosion resistance. However, this phase exhibits a narrow compositional range of stability, resulting in undesirable microstructures forming during solidification and processing, limiting its use in potential applications. Density functional theory (DFT) calculations and a thermodynamically-driven experimental approach utilizing diffusion couples were employed to study the effect of Mn on the stability and composition range of τ 11 -Al 4 Fe 1.7 Si. The DFT calculations showed a decrease in the energy of the structure when alloying with Mn. Experimental results confirmed the predictions from the DFT calculations, indicating that alloying with Mn increases the compositional range, and thus the processability of this phase. New phase diagrams and equilibria are proposed by exploring and determining phase boundaries for the τ 11 -Al 4 Fe 1.7 Si phase with Mn.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Morphological Evolution and Dealloying During Corrosion of Ni20Cr (wt.%) in Molten FLiNaK Salts

The dealloying corrosion behavior of the FCC Ni20Cr (wt%) in molten LiF-NaF-KF (FLiNaK) salts at 600 °C under varying applied potentials was investigated. Using in-operando electrochemical techniques and a multi-modal suite of characterization methods, we connect electrochemical potential, thermodynamic stability, and electro-dissolution kinetics to the corrosion morphologies. Notably, under certain potential regimes, a micron-scale bicontinuous structure, characterized by a network of interconnected pores and ligaments riched with the composition of the more noble (MN) element, becomes prominent. At other potentials both MN and less noble (LN) elements dealloy but at different rates. The dealloying process consists of lattice and grain boundary diffusion of Cr to the metal/salt interface, interphase Cr oxidation, accompanied by surface diffusion of Ni to form interconnected ligaments. At higher potentials, the bicontinuous porous structure undergoes further surface coarsening. Concurrently, Cr(II), Cr(III), and Ni(II) begin to dissolve, with the dissolution of Ni occurring at a significantly slower rate. When solid-state transport of Cr is exceeded by the interfacial rates, dealloying depths are limited.

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

Morphology-controlled transformation of Cu@Au core-shell nanowires into thermally stable Cu 3 Au intermetallic nanowires

Multimetallic nanowires with long-range atomic ordering hold the promise of unique physicochemical properties in many applications. Here we demonstrate the synthesis and study the stability of Cu 3 Au intermetallic nanowires. The synthesis is achieved by using Cu@Au core-shell nanowires as precursors. With appropriate Cu/Au stoichiometry, the Cu@Au core-shell nanowires are transformed into fully ordered Cu 3 Au nanowires under thermal annealing. Thermally-driven atom diffusion accounts for this transformation as revealed by X-ray diffraction and electron microscopy studies. The twin boundaries abundant in the Cu@Au core-shell nanowires facilitate the ordering process. The resulting Cu 3 Au intermetallic nanowires have uniform and accurate atomic positioning in the crystal lattice, which enhances the nobility of Cu. No obvious copper oxides are observed in fully ordered Cu 3 Au nanowires after annealing in air at 200 °C, a temperature that is much higher than those observed in Cu@Au core-shell and pure Cu nanowires. This work opens up an opportunity for further research into the development and applications of intermetallic nanowires.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

The effects of aluminum concentration on the microstructural and electrochemical properties of lithium lanthanum zirconium oxide

Cubic lithium lanthanum zirconium oxide (Li 7-x Al x La 3 Zr 2 O 12 , LLZO) garnet has gained attention as a promising next-generation electrolyte for lithium batteries due to its high ionic conductivity and chemical stability with lithium metal. The high conductivity can be achieved through doping over a range of aluminum concentrations. In this study, we hot-pressed samples to achieve <2% nominal porosity with aluminum concentrations from x = 0.25–0.55 mol to understand the effect of aluminum on microstructure and electrochemistry. It was observed that beyond the aluminum solubility limit (x = ~0.40), resistive secondary phases formed at the grain boundaries. As a result, the percent grain boundary resistance increased from 17.6 to 41.2% for x = 0.25 and x = 0.55, respectively. Both the grain boundary and bulk activation energies remained relatively constant as the aluminum concentrations increased (~0.44 eV and ~0.39 eV, respectively). It was, therefore, surmised that the mobility term of the Nernst–Einstein equation was roughly independent of aluminum concentration and the major variable controlling bulk conductivity was the number of lithium charge carriers. As a result, as the aluminum concentration increased from x = 0.25 to x = 0.55 the bulk conductivity decreased from 0.56 to 0.15 mS cm -1 . Following these trends of increasing grain boundary resistance and decreasing bulk conductivity with increasing aluminum concentration, x = 0.25 had the highest total conductivity (0.46 mS cm -1 ). We demonstrated that aluminum concentration has a significant effect on the microstructure and electrochemical properties of LLZO. In conclusion, we believe this work could help understand how to link processing, microstructure, and electrochemical properties to guide the manufacturing of LLZO for use in solid-state batteries.

25 ENERGY STORAGE↗
DOE OSTI2025

Creating free standing covalent organic framework membranes by nanocrystal suturing in sol gel solutions

The sol-gel synthesis represents a versatile platform to fabricate ceramic inorganic membranes. However, it is still a grand challenge to push the boundary of sol-gel chemistry towards high-quality organic membrane construction. Herein, a facile and controlled nanocrystal suturing strategy in sol-gel solutions is developed to afford highly crystalline and free-standing covalent organic framework membranes. The key chemistry design lies in deploying tiny threads (1 mol% dual-NH 2 -tail linear polymer) to efficiently suture the highly charged covalent organic framework nanocrystals stabilized and confined in sol-gel solutions, creating a continuous and intact membrane surface. A subsequent treatment heals the sutured covalent organic framework nanocrystals, yielding a free-standing membrane with high crystallinity and ordered pores. The structure evolution and role of the thread linker are elucidated via operando spectroscopy and microscopy. The as-afforded covalent organic framework membranes demonstrate attractive proton transport performance in high temperature and anhydrous fuel cell applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Ferro-ionic states and domains morphology in Hf x Zr 1–x O 2 nanoparticles

Unique polar properties of nanoscale hafnia-zirconia oxides (Hf x Zr 1–x O 2 ) are of great interest for condensed matter physics, nanophysics, and advanced applications. These properties are connected (at least partially) to the ionic–electronic and electrochemical phenomena at the surface, interfaces, and/or internal grain boundaries. Here, we calculated the phase diagrams, dielectric permittivity, spontaneous polar, and antipolar ordering, as well as the domain structure morphology in Hf x Zr 1–x O 2 nanoparticles covered by ionic–electronic charge originating from surface electrochemical adsorption. We revealed that the ferro-ionic coupling supports the polar long-range order in nanoscale Hf x Zr 1–x O 2 , induces, and/or enlarges the stability region of the labyrinthine domains toward smaller sizes and smaller environmental dielectric constant at low concentrations of the surface ions. The ferro-ionic coupling causes the transition to the single-domain ferro-ionic state at high concentrations of the surface ions. We predict that the labyrinthine domain states, being multiple-degenerated, may significantly affect the emergence of the negative differential capacitance state in the nanograined/nanocrystalline Hf x Zr 1–x O 2 films.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A Multiscale Simulation Study of the Effects of Nantucket Island on Atmospheric Boundary Layer Flow

Multiscale atmospheric simulations were conducted to investigate how Nantucket Island modifies the marine atmospheric boundary layer (ABL) flow, how the mechanisms responsible are represented in mesoscale versus large-eddy simulation (LES) domains, and potential impacts on wind energy production downstream, in moderate and high wind speed cases. Here, to isolate the effects of the island, each case study was simulated (i) with and without island topography included and (ii) with observed versus spatially uniform sea surface temperature (SST) values, the latter removing the influence of spatial variability in SST, while also enabling the examination of how the island effects vary with near-surface thermodynamic stability over the surrounding ocean. Island effects were found to be strongest during daytime heating, which generates convective rolls that redistribute momentum vertically over the island and downstream. Colder SSTs and weaker winds strengthen these rolls and extend their influence. Flow statistics within a representative wind turbine rotor-swept area downstream show that while vertical momentum redistribution enhances near-surface wind speeds, those aloft decrease, resulting in minimal net change to rotor-equivalent wind speed and slightly reduced vertical shear. Comparisons of mesoscale and LES domains reveal that both capture the roughness-driven near-surface slowdown, but mesoscale models underestimate vertical momentum transport compared to LES, which explicitly resolves convective rolls. Increasing LES resolution beyond the grid spacing required to begin capturing the largest convective roll structures ∼ O(100) m yields minimal additional momentum transport but increases resolved turbulence kinetic energy, relevant for stress loading.

Atmosphere-land interaction↗
DOE OSTI2020

Long-range Doppler lidar measurements of wind turbine wakes and their interaction with turbulent atmospheric boundary-layer flow at Perdigao 2017

As part of the Perdigão 2017 campaign, vertical RHI (range-height indicator) scans with long-range pulsed Doppler wind lidars were performed aligned with the main wind direction and a wind turbine (WT) located on a mountain ridge. The measurements are used to not only retrieve flow velocities, but also their variance and - by using the turbulent broadening of the Doppler spectrum - also turbulent kinetic energy (TKE) dissipation rate. The study shows that turbulence in the WT wake is dependent on the turbulence of the inflow, but also on atmospheric stability. In stable atmospheric conditions, wakes could be analyzed up to five rotor diameters downstream (D) and showed the maximum turbulence in the wake at 2-3 D, whereas in unstable conditions, the maximum was found at 2 D and the wake could not be detected further than 3 D. A clear dependency of wake turbulence enhancement on inflow turbulence intensity is found, which levels out to no further enhancement at turbulence intensities of 30%.

17 WIND ENERGY↗