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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Combined molecular and spin dynamics simulation of BCC iron with vacancy defects

Utilizing an atomistic computational model, which handles both translational and spin degrees of freedom, combined molecular and spin dynamics simulations have been performed to investigate the effect of vacancy defects on spin wave excitations in ferromagnetic iron. Fourier transforms of space- and time-displaced correlation functions yield the dynamic structure factor, providing characteristic frequencies and lifetimes of the spin wave modes. A comparison of the system with a 5% vacancy concentration with pure lattice data shows a decrease in frequency and a decrease in lifetime for all transverse spin wave excitations observed. In addition, the clearly defined transverse spin wave excitations are distorted with the introduction of vacancy defects, and we observe reduced excitation lifetimes due to increased magnon–magnon scattering. We observe further evidence of increased magnon–magnon scattering, as the peaks in the longitudinal spin wave spectrum become less distinct. Finally, similar impacts are observed in the vibrational subsystem, with a decrease in characteristic phonon frequency and flattening of lattice excitation signals due to vacancy defects.

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

First-principles insights into Si substitution effects in Sm 2 (Fe,Si) 17 C x magnet

The partial substitution of Fe by Si enhances the phase stability of Sm 2 Fe 17 C x magnets with x > 1.0. Here, we elucidate the Si-substitution scheme and its impact on phase stability and magnetic properties in Sm 2 (Fe,Si) 17 C 3 from first-principles calculations and chemical bonding analysis. The calculated substitution energies for Si at various Fe sites are negative, indicating improved phase stability. Si preferentially substitutes Fe atoms at the 9d site in Sm 2 (Fe,Si) 17 C 3 while it tends to enter the Fe 18h site in Sm 2 (Fe,Si) 17 . This difference in site preference is attributed to the distinct chemical environments surrounding the Fe (Si) sites in the two compounds. Si substitution favors the formation of Sm–Si bonds while minimizing the Si–C and Si–Si interactions. Crystal orbital Hamilton populations and crystal orbital bond index calculations indicate that the partial replacement of Fe with Si strengthens the chemical bonding of Sm–Fe 3 (18f) and Sm–Fe 4 (18h) and improves overall phase stability in Sm 2 (Fe,Si) 17 C 3 . Beyond the dilution effect, Si substitution also reduces the magnetic moments of neighboring Fe atoms, a phenomenon linked to the strong Fe–Si bonding. These findings highlight the dual role of Si in modifying both the structural and magnetic characteristics of Sm 2 Fe 17 -based magnetic compounds.

Chemical bonding↗
DOE OSTI2023

Deciphering phase evolution in complex metal oxide thin films via high-throughput materials synthesis and characterization

Discovery of structure-property relationships in thin film alloys of complex metal oxides enabled by high-throughput materials synthesis and characterization facilities is demonstrated here with a case-study. In this study, thin films of binary transition metal oxides (Ti–Zn) are prepared by pulsed laser deposition with continuously varying Ti:Zn ratio, creating combinatorial samples for exploration of the properties of this material family. The atomic structure and electronic properties are probed by spatially resolved techniques including x-ray absorption near edge structures (XANES) and x-ray fluorescence (XRF) at the Ti and Zn K-edge, x-ray diffraction, and spectroscopic ellipsometry. The observed properties as a function of Ti:Zn ratio are resolved into mixtures of five distinguishable phases by deploying multivariate curve resolution analysis on the XANES spectral series, under constraints set by results from the other characterization techniques. First-principles computations based on density function theory connect the observed properties of each distinct phase with structural and spectral characteristics of crystalline polymorphs of Ti–Zn oxide. Continuous tuning of the optical absorption edge as a function of Ti:Zn ratio, including the unusual observation of negative optical bowing, exemplifies a functional property of the film correlated to the phase evolution.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Modeling with uncertainty quantification reveals the essentials of a non-canonical algal carbon-concentrating mechanism

The thermoacidophilic red alga Cyanidioschyzon merolae survives its challenging environment likely in part by operating a carbon-concentrating mechanism (CCM). Here, we demonstrated that C. merolae 's cellular affinity for CO 2 is stronger than the affinity of its rubisco for CO 2 . This finding provided additional evidence that C. merolae operates a CCM while lacking the structures and functions characteristic of CCMs in other organisms. To test how such a CCM could function, we created a mathematical compartmental model of a simple CCM, distinct from those we have seen previously described in detail. The results of our modeling supported the feasibility of this proposed minimal and non-canonical CCM in C. merolae . To facilitate the robust modeling of this process, we measured and incorporated physiological and enzymatic parameters into the model. Additionally, we trained a surrogate machine-learning model to emulate the mechanistic model and characterized the effects of model parameters on key outputs. This parameter exploration enabled us to identify model features that influenced whether the model met the experimentally derived criteria for functional carbon concentration and efficient energy usage. Such parameters included cytosolic pH, bicarbonate pumping cost and kinetics, cell radius, carboxylation velocity, number of thylakoid membranes, and CO 2 membrane permeability. Our exploration thus suggested that a non-canonical CCM could exist in C. merolae and illuminated the essential features generally necessary for CCMs to function.

Steensma, Anne K. [Michigan State Univ., East Lans↗
DOE OSTI2024

Phonon Screening of Excitons in Atomically Thin Semiconductors

Atomically thin semiconductors, encompassing both 2D materials and quantum wells, exhibit a pronounced enhancement of excitonic effects due to geometric confinement. Consequently, these materials have become foundational platforms for the exploration and utilization of excitons. Recent ab initio studies have demonstrated that phonons can substantially screen electron-hole interactions in bulk semiconductors and strongly modify the properties of excitons. While excitonic properties of atomically thin semiconductors have been the subject of extensive theoretical investigations, the role of phonon screening on excitons in atomically thin structures remains unexplored. In this Letter, we demonstrate via ab initio GW-Bethe-Salpeter equation calculations that phonon screening can have a significant impact on optical excitations in atomically thin semiconductors. We further show that the degree of phonon screening can be tuned by structural engineering. We focus on atomically thin GaN quantum wells embedded in AlN and identify specific phonons in the surrounding material, AlN, that dramatically alter the lowest-lying exciton in monolayer GaN via screening. Our studies provide new intuition beyond standard models into the interplay among structural properties, phonon characteristics, and exciton properties in atomically thin semiconductors, and have implications for future experiments.

2-dimensional systems↗
DOE OSTI2020

Large spin-driven dielectric response and magnetoelectric coupling in the buckled honeycomb $Fe_4Nb_2O_9$

Here, we present the significant spin-driven dielectric anomaly (~40% drop) and magnetoelectric coupling near the magnetic ordering temperature in single crystal $Fe_4Nb_2O_9$ . By combining neutron and x-ray single crystal diffraction techniques, we unambiguously determined its magnetic symmetry and studied the structural phase transition at $T_S$ = 70 K. The temperature-dependent static dielectric constant is strongly anisotropic, rendering two dielectric anomalies along the $a$ axis in the hexagonal lattice with the first one coupled to the magnetic ordering around $T_N$ = 97 K and the second one accompanying with a first-order structural transition around $T_S$ = 70 K. Below $T_N$, we found that the anomalous dielectric constant is practically proportional to the square of the magnetic moment from neutron diffraction data, indicating that the exchange striction is likely responsible for the strong spin-lattice coupling. Magnetic-field-induced magnetoelectric coupling was observed and is compatible with the determined magnetic structure that is characteristic of antiferromagnetically arranged ferromagnetic chains in the honeycomb plane. We propose that such magnetic symmetry should be immune to external magnetic fields to some extent favored by the freedom of rotation of moments in the honeycomb plane, laying out a promising system to control the magnetoelectric properties by magnetic fields.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Modeling Offshore Wind Farm Performance in Coastal Low-Level Jets Using Coupled Mesoscale-Microscale Large Eddy Simulations

Accurately predicting wind farm reliability under complex offshore atmospheric conditions remains a key challenge, particularly during noncanonical meteorological events such as coastal low-level jets (LLJs). LLJs, characterized by strong nonmonotonic vertical shear and directional veer, depart significantly from the simplified inflow assumptions embedded in conventional design standards, low-fidelity engineering models, and microscale large eddy simulations of the atmospheric boundary layer. In this work, we use the virtual wind farm framework—an exascale, graphics processing unit–accelerated large eddy simulation platform coupled with high-fidelity aeroservoelastic turbine models and advanced mesoscale-microscale coupling via the ExaWind software stack—to investigate turbine responses under realistic LLJ forcing. Simulations are performed over the U.S. North Atlantic offshore domain with the use of meteorological inputs from New York State Energy Research and Development Authority buoy data, focusing on a representative LLJ case impacting the International Energy Agency 15 MW reference turbine. Our results show that LLJs can cause up to 50% power deficits in downstream turbine rows and significantly amplify low-speed shaft and tower loads through nonlinear coupling between complex inflow characteristics and turbine structural dynamics. Two primary mechanisms drive these load amplifications: (1) unique LLJ inflow features—including veer and vertical/lateral shear—and (2) the downstream evolution of the flow under stable thermal stratification, which suppresses turbulence mixing and alters wake recovery. These mechanisms produce streamwise variations in turbine loading not captured by standard hub height–based metrics or existing design load case (DLC) definitions. This study highlights the critical role of rotor-scale flow gradients in driving fatigue and system-level aeroelastic responses, challenging current DLC and control strategies. We advocate the integration of full-flow field, environment-aware wind inputs into load modeling and control algorithms. By leveraging exascale computing to resolve mesoscale-microscale coupling, this work lays the groundwork for next-generation offshore wind turbine design and operation in meteorologically complex marine environments.

17 WIND ENERGY↗
DOE OSTI2024

Visual Analytics of Multivariate Networks With Representation Learning and Composite Variable Construction

Multivariate networks are commonly found in real-world data-driven applications. Uncovering and understanding the relations of interest in multivariate networks is not a trivial task. This article presents a visual analytics workflow for studying multivariate networks to extract associations between different structural and semantic characteristics of the networks (e.g., what are the combinations of attributes largely relating to the density of a social network?). The workflow consists of a neural-network-based learning phase to classify the data based on the chosen input and output attributes, a dimensionality reduction and optimization phase to produce a simplified set of results for examination, and finally an interpreting phase conducted by the user through an interactive visualization interface. A key part of our design is a composite variable construction step that remodels nonlinear features obtained by neural networks into linear features that are intuitive to interpret. We demonstrate the capabilities of this workflow with multiple case studies on networks derived from social media usage and also evaluate the workflow with qualitative feedback from experts.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Enhanced domain dynamics in alternating current poled rhombohedral Pb(Mg 1/3 Nb 2/3 )O 3 –PbTiO 3 single crystals

Abstract The understanding of domain dynamics in ferroelectric materials is crucial for optimizing their performance in piezoelectric and electro‐optic applications. Although previous studies have focused on static domain structures and macroscopic characteristics, the time‐resolved approach of domains remains largely unexplored. In this study, we compare the dynamic responses of direct current (DC) and alternating current (AC) poled [001]‐oriented rhombohedral Pb(Mg 1/3 Nb 2/3 )O 3 –PbTiO 3 (PMN–PT) single crystals using X‐ray photon correlation spectroscopy (XPCS) during the application of external electric fields. Our results demonstrate that the AC‐poled sample exhibit enhanced reconfiguration of domain variants in response to driving fields compared to the DC‐poled counterpart, as evidenced by accelerated correlation decay and faster relaxation time. This phenomenon is attributed to enhanced reversible domain wall motion achieved through AC poling, which facilitates field‐induced domain realignment. These findings provide insight into the relationship between dynamics and macroscopic properties in relaxor‐PT single crystals for high‐performance applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Evolutionary lineage explains trait variation among 75 coexisting grass species

Summary Evolutionary history plays a key role driving patterns of trait variation across plant species. For scaling and modeling purposes, grass species are typically organized into C 3 vs C 4 plant functional types (PFTs). Plant functional type groupings may obscure important functional differences among species. Rather, grouping grasses by evolutionary lineage may better represent grass functional diversity. We measured 11 structural and physiological traits in situ from 75 grass species within the North American tallgrass prairie. We tested whether traits differed significantly among photosynthetic pathways or lineages (tribe) in annual and perennial grass species. Critically, we found evidence that grass traits varied among lineages, including independent origins of C 4 photosynthesis. Using a rigorous model selection approach, tribe was included in the top models for five of nine traits for perennial species. Tribes were separable in a multivariate and phylogenetically controlled analysis of traits, owing to coordination of important structural and ecophysiological characteristics. Our findings suggest grouping grass species by photosynthetic pathway overlooks variation in several functional traits, particularly for C 4 species. These results indicate that further assessment of lineage‐based differences at other sites and across other grass species distributions may improve representation of C 4 species in trait comparison analyses and modeling investigations.

Donnelly, Ryan C.↗
DOE OSTI2023

Seasonal trends in leaf-level photosynthetic capacity and water use efficiency in a North American Eastern deciduous forest and their impact on canopy-scale gas exchange

Vegetative transpiration (E) and photosynthetic carbon assimilation (A) are known to be seasonally dynamic, with changes in their ratio determining the marginal water use efficiency (WUE). Despite an understanding that stomata play a mechanistic role in regulating WUE, it is still unclear how stomatal and nonstomatal processes influence change in WUE over the course of the growing season. As a result, limited understanding of the primary physiological drivers of seasonal dynamics of canopy WUE remains one of the largest uncertainties in earth system model projections of carbon and water exchange in temperate deciduous forest ecosystems. Here, we investigated seasonal patterns in leaf-level physiological, hydraulic, and anatomical properties, including the seasonal progress of the stomatal slope parameter (g 1 ; inversely proportional to WUE) and the maximum carboxylation rate (V cmax ). V cmax and g 1 were seasonally variable; however, their patterns were not temporally synchronized. g 1 generally showed an increasing trend until late in the season, while V cmax peaked during the midsummer months. Seasonal progression of V cmax was primarily driven by changes in leaf structural, and anatomical characteristics, while seasonal changes in g 1 were most strongly related to changes in V cmax and leaf hydraulics. Using a seasonally variable V cmax and g 1 to parameterize a canopy-scale gas exchange model increased seasonally aggregated A and E by 3% and 16%, respectively.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Biochemical and Regulatory Analyses of Xylanolytic Regulons in Caldicellulosiruptor bescii Reveal Genus-Wide Features of Hemicellulose Utilization

Microbial deconstruction of lignocellulose for the production of biofuels and chemicals requires the hydrolysis of heterogeneous hemicelluloses to access the microcrystalline cellulose portion. This work extends previous in vivo and in vitro efforts to characterize hemicellulose utilization by integrating genomic reconstruction, transcriptomic data, operon structures, and biochemical characteristics of key enzymes to understand the deployment and functionality of hemicellulases by the extreme thermophile Caldicellulosiruptor bescii .

Biotechnology & Applied Microbiology↗
DOE OSTI2020

A Study of the Ultraviolet Radiation of Hybrid X-Pinches

The results of an experimental study of hybrid X-pinches (HXPs) as sources of vacuum ultraviolet (VUV) radiation within the wavelength range of λ < 2000 Å are presented here. A KING compact low-voltage generator (45 kV, 200 kA, 190 ns) was used to feed the X-pinches. The dynamics of forming the radiating plasma of HXPs of different materials were studied using pinhole cameras with radiation receivers based on microchannel plates with a time resolution of 5 ns and a spatial resolution of 150 µm. The time structure and energy characteristics of the radiation were studied using diamond photoconducting detectors (PCDs). The spectral composition of UV radiation was investigated using a spectrograph based on the transmission grating. It has been shown that the efficiency of conversion of the capacitor-stored energy to the VUV radiation may reach 5%, whereas the fraction of soft X-rays (SXR) with quanta energies above 800 eV is no more than 3%. In this case, the source brightness reaches 2 × 10 9 W/(sr cm 2 ).

plasma UV-spectroscopy↗
DOE OSTI2021

Two-Day Westward-Propagating Inertio-Gravity Waves during GoAmazon

The dynamical and thermodynamical features of Amazonian 2-day westward-propagating inertia–gravity (WIG) waves are examined. On the basis of a linear regression analysis of satellite brightness temperature and data from the 2014–15 Observations and Modeling of the Green Ocean Amazon (GoAmazon) field campaign, it is shown that Amazonian WIG waves exhibit structure and propagation characteristics consistent with the n = 1 WIG waves from shallow water theory. These WIG waves exhibit a pronounced seasonality, with peak activity occurring from March to May and a minimum occurring from June to September. Evidence is shown that mesoscale convective systems over the Amazon are frequently organized in 2-day WIG waves. Results suggest that many of the Amazonian WIG waves come from preexisting 2-day waves over the Atlantic, which slow down when coupled with the deeper, more intense convection over tropical South America. In contrast to WIG waves that occur over the ocean, Amazonian 2-day WIG waves exhibit a pronounced signature in surface temperature, moisture, and heat fluxes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Polarimetric Signatures in Landfalling Tropical Cyclones

Polarimetric radar observations from the NEXRAD WSR-88D operational radar network in the contiguous United States, routinely available since 2013, are used to reveal three prominent microphysical signatures in landfalling tropical cyclones: 1) hydrometeor size sorting within the eyewall convection, 2) vertical displacement of the melting layer within the inner core, and 3) dendritic growth layers within stratiform regions of the inner core. Size sorting signatures within eyewall convection are observed with greater frequency and prominence in more intense hurricanes, and are observed predominantly within the deep-layer environmental wind shear vector-relative quadrants that harbor the greatest frequency of deep convection (i.e., downshear and left-of-shear). Melting-layer displacements are shown that exceed 1 km in altitude compared to melting-layer altitudes in outer rainbands and are complemented by analyses of archived dropsonde data. Dendritic growth and attendant snow aggregation signatures in the inner core are found to occur more often when echo-top altitudes are low (≤10 km MSL), nearer the -15°C isotherm commonly associated with dendritic growth. These signatures, uniquely observed by polarimetric radar, provide greater insight into the physical structure and thermodynamic characteristics of tropical cyclones, which are important for improving rainfall estimation and the representation of tropical cyclones in numerical models.

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

Basic Research of Intrinsic Tamper indication Markings and Patterns defined by Pulsed Laser Irradiation

With our previous research, it was found that surface asperities or roughness must be present to create periodic surface structures upon laser exposure. In particular, an initial rough surface morphology (such as that found with a machined surface) provides multiple sites for light scattering, which underlies the formation of periodic ripple morphologies. Light scattering from a random surface creates patterns of periodic structures (with complex orientations) that could be used as intrinsic markings for tagging materials and equipment. Despite these initial findings, the fundamental mechanisms that give rise to periodic surface structures and their characteristic shapes were not identified in prior research.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Application and Certification of Comparative Vacuum Monitoring Sensors for Structural Health Monitoring of 737 Wing Box Fittings

Multi-site fatigue damage, hidden cracks in hard-to-reach locations, disbonded joints, erosion, impact, and corrosion are among the major flaws encountered in today's extensive fleet of aging aircraft and space vehicles. The use of in-situ sensors for real-time health monitoring of aircraft structures are a viable option to overcome inspection impediments stemming from accessibility limitations, complex geometries, and the location and depth of hidden damage. Reliable, structural health monitoring systems can automatically process data, assess structural condition, and signal the need for human intervention. Prevention of unexpected flaw growth and structural failure can be improved if on-board health monitoring systems are used to continuously assess structural integrity. Such systems are able to detect incipient damage before catastrophic failures occurs. Condition-based maintenance practices could be substituted for the current time-based maintenance approach. Other advantages of on-board distributed sensor systems are that they can eliminate costly, and potentially damaging, disassembly, improve sensitivity by producing optimum placement of sensors and decrease maintenance costs by eliminating more time- consuming manual inspections. This report presents a Sandia Labs-aviation industry effort to move SHM into routine use for aircraft maintenance. This program addressed formal SHM technology validation and certification issues so that the full spectrum of concerns, including design, deployment, performance and certification were appropriately considered. The Airworthiness Assurance NDI Validation Center (AANC) at Sandia Labs, in conjunction with Boeing, Delta Air Lines, Structural Monitoring Systems Ltd., Anodyne Electronics Manufacturing Corp. and the Federal Aviation Administration (FAA) carried out a certification program to formally introduce Comparative Vacuum Monitoring (CVM) as a structural health monitoring solution to a specific aircraft wing box application. Validation tasks were designed to address the SHM equipment, the health monitoring task, the resolution required, the sensor interrogation procedures, the conditions under which the monitoring will occur, the potential inspector population, adoption of CVM into an airline maintenance program and the document revisions necessary to allow for routine use of CVM as an alternate means of performing periodic structural inspects. To carry out the validation process, knowledge of aircraft maintenance practices was coupled with an unbiased, independent evaluation. Sandia Labs designed, implemented, and analyzed the results from a focused and statistically-relevant experimental effort to quantify the reliability of the CVM system applied to the Boeing 737 Wing Box fitting application. All factors that affect SHM sensitivity were included in this program: flaw size, shape, orientation and location relative to the sensors, as well as operational and environmental variables. Statistical methods were applied to performance data to derive Probability of Detection (POD) values for CVM sensors in a manner that agrees with current nondestructive inspection (NDI) validation requirements and also is acceptable to both the aviation industry and regulatory bodies. This report presents the use of several different statistical methods, some of them adapted from NDI performance assessments and some proposed to address the unique nature of damage detection via SHM systems, and discusses how they can converge to produce a confident quantification of SHM performance An important element in developing SHM validation processes is a clear understanding of the regulatory measures needed to adopt SHM solutions along with the knowledge of the structural and maintenance characteristics that may impact the operational performance of an SHM system. This report describes the major elements of an SHM validation approach and differentiates the SHM elements from those found in NDI validation. The activities conducted in this program demonstrated the feasibility of routine SHM usage in general and CVM in particular for the application selected. They also helped establish an optimum OEM-airline-regulator process and determined how to safely adopt SHM solutions. This formal SHM validation will allow aircraft manufacturers and airlines to confidently make informed decisions about the proper utilization of CVM technology. It will also streamline the regulatory actions and formal certification measures needed to assure the safe application of SHM solutions.

42 ENGINEERING↗
DOE OSTI2023

Nanomechanics and Electronic Structure of Organic Photovoltaics in Real Application Conditions by Advanced Scanning Probe Microscopy (Final Technical Report for Project DE-SC0018041)

This project report consists of the following three sections: A.) Investigation of Charge Transport Properties in Semiconducting Conjugated Polymer Blends Using Computational Chemistry and Experiments: This section provides unpublished but valuable research results that correlate the electronic structure of PCBM:PCDTBT organic photovoltaic systems with their current-voltage characteristics. The presentation is structured in the form of a scientific publication. B.) Scanning Probe Microscopy Methodology Development Efforts for Organic Photovoltaic Materials: This section summarizes various published works focusing on advancements in scanning probe microscopy methods. Each sub-section corresponds to a scientific publication for which the abstract and citation are provided. C.) Other Publications Supported by the Project: This section lists additional published works partially supported by the project, which are not included in the previous two sections.

36 MATERIALS SCIENCE↗