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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS2019

The Effect Stacking Fault Segregation and Phase Transformations have on Creep Strength in Ni-based Superalloys

In this study, two commercially similar polycrystalline Ni-based disk superalloys (LSHR and ME3) were creep tested at 760C and 552MPa to approximately 0.3% plastic strain. LSHR consistently displayed superior creep properties at this stress/temperature regime even though the microstructural characteristics between the two alloys were comparable. High resolution structural and chemical analysis, however, revealed significant differences between the two alloys among active gamma prime shearing modes involving superlattice intrinsic and extrinsic stacking faults. In ME3, Co and Cr segregation and Ni and Al depletion were observed along the intrinsic faults - revealing a gamma prime -to- gamma phase transformation. Conversely in LSHR, an alloy with a higher W content, Co and W segregation was observed along the intrinsic faults. This observation combined with scanning transmission electron microscopy (STEM) simulations confirm a gamma prime-to-D019 phase transformation along the intrinsic faults in LSHR. Using experimental observations and density functional theory calculations, a novel local phase transformation strengthening mechanism is proposed that could be further utilized to improve the high temperature creep capabilities of Ni-base disk alloys.

Superalloy↗
NASA NTRS1994

Test Plan. GCPS Task 4, subtask 4.2 thrust structure development

The Single Stage To Orbit (SSTO) vehicle is designed to lift off from a vertical position, go into orbit, return to earth for a horizontal landing, and be reusable for the next mission. (NASA baseline only) In order to meet its performance goals, the SSTO relies on light weight structure and the use of 8 tri-propellant engines. These engines are mounted to the thrust structure. This test plan addresses selection of the material for this structure, and the integrity of the design through testing of elements and a full-scale subcomponent. This test plan supports the development of the design for an advanced composite thrust structure for a Single Stage to Orbit manned, heavy launch vehicle. The thrust structure is designed to transmit very high thrust loads from the engines to the rest of the vehicle (see Figure 1 ). The thrust structure will also be used for primary attachment of the twin vertical tails and possibly act as the aft attach point for the wing. The combination of high loading, high vibration, long service life and high acoustic environments will need to be evaluated by tests. To minimize design risk, a building block approach will be used. We will first screen materials to determine which materials show the most promise for this application. Factors in this screening will be the suitability of these materials for chosen design concepts, particularly concerning specific strength, environmental compatibility and applicability to fabrication processes. Next we will characterize two material systems that will be used in the design; the characterization will allow us to generate preliminary design data that will be used for the analysis. Element testing will be performed to evaluate critical structural locations under load. Final testing on the full scale test article will be performed to verify the design and to demonstrate predictability of the analysis. Additionally, risks associated with fabricating full scale thrust structures will be reduced through testing activities. One of the major concerns that stems from full scale fabrication is the realities of size and the associated complexities of handling, manufacturing, and assembly. The need exists to fabricate, assemble and test_representative joint specimens to achieve_confidence in the design and manufacturing technologies being proposed.

Greenberg, H. S.↗
DOE OSTI2021

Poly(vinyl alcohol) Hydrogels with Broad-Range Tunable Mechanical Properties via the Hofmeister Effect

Hydrogels, exhibiting wide applications in soft robotics, tissue engineering, implantable electronics, etc., often require sophisticately tailoring of the hydrogel mechanical properties to meet specific demands. For examples, soft robotics necessitates tough hydrogels; stem cell culturing demands various tissue-matching modulus; and neuron probes desire dynamically tunable modulus. Herein, a strategy to broadly alter the mechanical properties of hydrogels reversibly via tuning the aggregation states of the polymer chains by ions based on the Hofmeister effect is reported. An ultratough poly(vinyl alcohol) (PVA) hydrogel as an exemplary material (toughness 150 ± 20 MJ m -3 ), which surpasses synthetic polymers like poly(dimethylsiloxane), synthetic rubber, and natural spider silk is fabricated. With various ions, the hydrogel's various mechanical properties are continuously and reversibly in situ modulated over a large window: tensile strength from 50 ± 9 kPa to 15 ± 1 MPa, toughness from 0.0167 ± 0.003 to 150 ± 20 MJ m -3 , elongation from 300 ± 100% to 2100 ± 300%, and modulus from 24 ± 2 to 2500 ± 140 kPa. Importantly, the ions serve as gelation triggers and property modulators only, not necessarily required to remain in the gel, maintaining the high biocompatibility of PVA without excess ions. Overall, this strategy, enabling high mechanical performance and broad dynamic tunability, presents a universal platform for broad applications from biomedicine to wearable electronics.

36 MATERIALS SCIENCE↗
NASA NTRS2004

GMS-based"Future Time" Rainfall Data Assimilation for Mesoscale Weather Prediction over Korean Peninsula and Future Prospects with GPM Satellite Measurements

This study examines the use of satellite-derived nowcasted (short-term forecasted) rainfall over 3-hour time periods to gain an equivalent time increment in initializing a nonhydrostatic mesoscale model used for predicting convective rainfall events over the Korean peninsula. Infrared (IR) window measurements from the Japanese Geostationary Meteorological Satellite (GMS) are used to specify latent heating for a spinup period of the model - but in future time -- thus initializing in advance of actual time in the framework of a prediction scenario. The main scientific objective of the study is to investigate the strengths and weaknesses of this approach insofar as data assimilation, in which the nowcasted assimilation data are derived independently of the prognostic model itself. Although there have been various recent improvements in formulating the dynamics, thermodynamics, and microphysics of mesoscale models, as well as computer advances which allow the use of high resolution cloud-resolving grids and explicit latent heating over regional domains, spinup remains at the forefront of unresolved mesoscale modeling problems. In general, non-realistic spinup limits the skill in predicting the spatial-temporal distribution of convection and precipitation, primarily in the early hours of a. forecast, stemming from standard prognostic variables not representing the initial diabatic heating field produced by the ambient convection and cloud fields. The long-term goal of this research is to improve short-range (12-hour) quantitative precipitation forecasting (QPF) over the Korean peninsula through the use of innovative data assimilation methods based on geosynchronous satellite measurements. As a step in th~s direction, a non-standard data assimilation experiment in conjunction with GMS-retrieved nowcasted rainfall information introduced to the mesoscale model is conducted. The 3-hourly precipitation forecast information is assimilated through nudging the associated diabatic heating during the early stages of a forecast period. This procedure is expected to enhance details in the moisture field during model integration, and thus improve spinup performance, assuming the errors in the future time latent heating data ate less than intrinsic model background errors.

Smith, Eric A.↗
DOE OSTI2025

Heterogenous Integration of Boron-Doped p -Diamond with Monolayer n -MoS 2 for PN Junctions Operating at Room Temperature

Diamond has tremendous potential for power electronics, due to its superior thermal conductivity, large electric field strength, and high carrier mobilities. However, the absence of a reliable room temperature n-type transport has impeded any advancements in diamond-based electronics. Here, we circumvent this bottleneck by integrating n-type two-dimensional (2D) monolayers of molybdenum disulfide (MoS 2 ) with boron doped p-type single crystal diamond and demonstrate 2D/3D heterostructure-based PN junction diodes that operate at room temperature with excellent rectification characteristics. Our diodes achieve a maximum forward current density (J D ) of ∼4000 A/cm 2 , an ideality factor (η) value of ∼3.7, and a rectification ratio (RR) of 10 6 . We find that the origin of current rectification stems from the interlayer recombination of majority carriers driven by direct tunnelling (DT) and Fowler Nordheim (FN) tunnelling mechanisms. In conclusion, our demonstration can open new avenues for diamond-based power electronics through its integration with 2D materials.

2D/3D integration↗
DOE OSTI2021

High‐Efficiency Ion‐Exchange Doping of Conducting Polymers

Abstract Molecular doping—the use of redox‐active small molecules as dopants for organic semiconductors—has seen a surge in research interest driven by emerging applications in sensing, bioelectronics, and thermoelectrics. However, molecular doping carries with it several intrinsic problems stemming directly from the redox‐active character of these materials. A recent breakthrough was a doping technique based on ion‐exchange, which separates the redox and charge compensation steps of the doping process. Here, the equilibrium and kinetics of ion exchange doping in a model system, poly(2,5‐bis(3‐alkylthiophen‐2‐yl)thieno(3,2‐b)thiophene) (PBTTT) doped with FeCl 3 and an ionic liquid, is studied, reaching conductivities in excess of 1000 S cm −1 and ion exchange efficiencies above 99%. Several factors that enable such high performance, including the choice of acetonitrile as the doping solvent, which largely eliminates electrolyte association effects and dramatically increases the doping strength of FeCl 3 , are demonstrated. In this high ion exchange efficiency regime, a simple connection between electrochemical doping and ion exchange is illustrated, and it is shown that the performance and stability of highly doped PBTTT is ultimately limited by intrinsically poor stability at high redox potential.

36 MATERIALS SCIENCE↗
NASA NTRS1988

The X-beam as a deployable boom for the space station

Extension of antennas and thrust modules from the primary structure of the space station will require deployable beams of high stiffness and strength, as well as low mass and package volume. A square boom cross section is desirable for interface reasons. These requirements and others are satisfied by the X-beam. The X-beam folds by simple geometry, using single-degree-of-freedom hinges at simple angles, with no strain during deployment. Strut members are of large diameter with unidirectional graphite fibers for maximum beam performance. Fittings are aluminum with phosphor bronze bushings so that compliance is low and joint lifetime is high. The several beam types required for different applications on the space station will use the same basic design, with changes in strut cross section where necessary. Deployment is by a BI-STEM which pushes the beam out; retraction is by cables which cause initial folding and pull the beam in.

Adams, Louis R.↗
NASA NTRS2012

NASA GSFC Opportunities for STEM Professionals Using the Vantage Point of Space

NASA has a variety of learning opportunities for STEM professionals. Three opportunities at GSFC are examined in this chapter: 1) standard summer research and development internship for undergraduates, 2) senior internship for undergraduate and graduate students and 3) a workshop series for informal learning center professionals. We describe these programs, examine their evolution with respect to most effective education practices and their assessment and evaluation, and identify the similarities and differences between them. The internship programs highlight authentic project-based research and development experiences with the senior internship providing a richer, deeper, and more demanding experience that has greater professional value. The workshops for informal learning center professionals on-the-other hand, focus on building knowledge of GSFC s science and engineering strengths among these professionals, and on building enduring partnerships between individuals (participants and GSFC scientist, engineers and educators) and between organizations (GSFC and the informal learning center). Finally, we examine the characteristics of these programs from a design and management perspective. Through this examination we identify a general structure that provides insight into more effective design and management of similar education programs.

Meeson, Blanche W.↗
DOE OSTI2023

Observations of Boundary Layer Convergence Lines and Associated Updrafts in the U.S. Southern Great Plains

Abstract Boundary layer convergence lines (CLs) are highly effective at deep-convection initiation (DCI), suggesting that their associated updraft properties differ from those of more widespread turbulent updrafts in the planetary boundary layer (PBL). This study exploits observations at the Atmospheric Radiation Measurement Southern Great Plains (ARM SGP) observatory in Oklahoma from 2011 to 2016 to quantify CL properties and their relation to turbulent PBL eddies preceding CL arrival. Two independent methods for estimating CL properties are developed at two locations in the SGP region, both relying on the assumption of a 2D circulation in the CL-normal plane but using different combinations of instruments. The first (the radar method) relies mainly on scanning radar data and is applied to 61 CLs passing near a high-resolution scanning radar based in Nardin, Oklahoma, while the second (the surface method) relies mainly on surface wind data and is applied to 68 CLs crossing the SGP facility in nearby Lamont, Oklahoma. Mean daytime (1000–1900 LST) CL width (∼2 km) and convergence magnitude (∼0.003 s −1 ) are similar for both methods, and mean daytime CL depth is ∼0.75 km. The two methods disagree at night (0000–1000 and 1900–2400 LST), where the surface method estimates wider and weaker CLs than the radar method. This difference may stem from the radar beam overshooting the shallow, highly stable nocturnal PBL. The largest CL updrafts are slightly wider (∼20%) and stronger (∼40%) than the largest PBL updrafts in the pre-CL period, generating 50%–100% larger updraft mass fluxes over most of the PBL depth. Significance Statement Deep convection is commonly initiated by boundary layer convergence lines (CLs), which are associated with intense surface-based wind convergence and strong updrafts that may lift air to saturation. Although CLs form regularly, they are far less common than ordinary, short-lived turbulent thermals in the daytime boundary layer. To better understand why CLs are so effective at deep-convection initiation, we observationally quantify their morphologies and strengths and compare these properties to those of surrounding turbulent updrafts. Perhaps surprisingly, the CLs are found to exhibit only slightly larger scales and strengths as the turbulent updrafts. Although these marginal increases help to explain the preference for storms to initiate along CLs, they likely are not the whole story.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2000

Gas Exchange, Transpiration and Yield of Sweetpotato Grown in a Controlled Environment

Sweetpotato was grown to harvest maturity within NASA Johnson Space Center's Variable Pressure Growth Chamber (VPGC) to characterize crop performance for potential use in advanced life support systems as a contributor to food production, air revitalization and resource recovery. Stem cuttings of breeding clone "TU-82-155" were grown hydroponically at a density of 17 plants m(sup -2) using a modified pressure-plate growing system (Patent No. 4860-490, Tuskegee University). Lighting was provided by HPS lamps at a photoperiod of 12h light: 12h dark. The photosynthetic photon flux was maintained at 500, 750 and 1000 micro mol m(sup -2) s(sub -1) during days 1-15, 16-28, 29-119, respectively. Canopy temperatures were maintained at 28 C: light: 22 C:dark. During the light period, relative humidity and carbon dioxide were maintained at 70% and 1200 micro liters l(sup -1), respectively. Nutrient solution was manually adjusted 2 to 4 times per week by addition of 10X concentrated modified half-strength Hoagland nutrient salts and NaOH to return the electrical conductivity and pH to 1.2 mS cm(sup -1) and 6.0, respectively. At 17 weeks (119 days) from transplanting, a total of 56.5 kilograms fresh mass of storage roots (84.1% moisture) were harvested from the 11.2 m(sup 2) chamber, resulting in a yield 5.0 kilograms m(sup -2). Harvest index, based on fresh mass, was 38.6%. Rates of net photosynthesis, dark respiration, transpiration, and ethylene production will be reported.

Barta, Daniel J.↗
DOE OSTI2024

Engineered reduction of S-adenosylmethionine alters lignin in sorghum

Abstract Background Lignin is an aromatic polymer deposited in secondary cell walls of higher plants to provide strength, rigidity, and hydrophobicity to vascular tissues. Due to its interconnections with cell wall polysaccharides, lignin plays important roles during plant growth and defense, but also has a negative impact on industrial processes aimed at obtaining monosaccharides from plant biomass. Engineering lignin offers a solution to this issue. For example, previous work showed that heterologous expression of a coliphage S -adenosylmethionine hydrolase (AdoMetase) was an effective approach to reduce lignin in the model plant Arabidopsis. The efficacy of this engineering strategy remains to be evaluated in bioenergy crops. Results We studied the impact of expressing AdoMetase on lignin synthesis in sorghum ( Sorghum bicolor L. Moench). Lignin content, monomer composition, and size, as well as biomass saccharification efficiency were determined in transgenic sorghum lines. The transcriptome and metabolome were analyzed in stems at three developmental stages. Plant growth and biomass composition was further evaluated under field conditions. Results evidenced that lignin was reduced by 18% in the best transgenic line, presumably due to reduced activity of the S -adenosylmethionine-dependent O -methyltransferases involved in lignin synthesis. The modified sorghum features altered lignin monomer composition and increased lignin molecular weights. The degree of methylation of glucuronic acid on xylan was reduced. These changes enabled a ~20% increase in glucose yield after biomass pretreatment and saccharification compared to wild type. RNA-seq and untargeted metabolomic analyses evidenced some pleiotropic effects associated with AdoMetase expression. The transgenic sorghum showed developmental delay and reduced biomass yields at harvest, especially under field growing conditions. Conclusions The expression of AdoMetase represents an effective lignin engineering approach in sorghum. However, considering that this strategy potentially impacts multiple S -adenosylmethionine-dependent methyltransferases, adequate promoters for fine-tuning AdoMetase expression will be needed to mitigate yield penalty.

Tian, Yang↗
NASA NTRS1998

An Experimental Study of the Effects of A Rotating Magnetic Field on Electrically Conducting Aqueous Solutions

The use of a rotating magnetic field for stirring metallic melts has been a commonly adopted practice for a fairly long period. The elegance of the technique stems from its non-intrusive nature and the intense stirring it can produce in an electrically conducting medium. A further application of the method in recent times has been in the area of crystal growth from melts (e.g. germanium). The latter experiments have been mainly research oriented in order to understand the basic physics of the process and to establish norms for optimizing such a technique for the commercial production of crystals. When adapted for crystal growth applications, the rotating magnetic field is used to induce a slow flow or rotation in the melt which in effect significantly curtails temperature field oscillations in the melt. These oscillations are known to cause dopant striations and thereby inhomogeneities in the grown crystal that essentially degrades the crystal quality. The applied field strength is typically of the order of milli-Teslas with a frequency range between 50-400 Hz. In this investigation, we report findings from experiments that explore the feasibility of applying a rotating magnetic field to aqueous salt solutions, that are characterized by conductivities that are several orders of magnitude smaller than semi-conductor melts. The aim is to study the induced magnetic field and consequently the induced flow in such in application. Detailed flow field description obtained through non-intrusive particle displacement tracking will be reported along with an analytical assessment of the results. It is anticipated that the obtained results will facilitate in establishing a parameter range over which the technique can be applied to obtain a desired flow field distribution. This method can find applicability in the growth of crystals from aqueous solutions and give an experimenter another controllable parameter towards improving the quality of the grown crystal.

Ramachandran Narayanan↗
NASA NTRSDate not supplied

Near Field Summary and Analysis of the Third AIAA Sonic Boom Workshop Shock-Plume Interaction Case

The Third AIAA Sonic Boom Prediction Workshop was held during January 2020, on the weekend prior to the AIAA SciTech conference. The workshop had 23 participants whom represented 6 different counties and 18 unique organizations that included government, industry and academia. The workshop was attend by over 50 individuals. The motivation for the workshop stems from the goal of obtaining supersonic commercial overland flight. In order to replace the current prohibition, with a certification standard, an international effort is required to quantify the accuracy and reliability of prediction methods. The workshops also identify deficiencies in existing methods where further research should be focused. The workshop consisted of two days with the first day focused on nearfield CFD and the second day on propagation techniques. The nearfield CFD study included two configurations known as the biconvex and the C608. This paper provided a summary and comparison of the results for the shock-plume interaction case, also known as the biconvex case. Overall agreement between the participants was very good with the largest standard deviations due to a slight shift of the shock location, not the predicted strength of the shocks.

Melissa Carter↗
DOE OSTI2026

Structural and Mechanical Analysis of Individual Mineralized Collagen Fibrils Using In Situ Transmission Electron Microscopy

Bone serves as an example of nature’s architectured material with its characteristic blend of strength and toughness, all at a lightweight design. Given the hierarchical nature of these materials, it is essential to understand the governing mechanisms and organization of their constituents across length scales for bioinspired structural design. Despite recent advances in transmission electron microscopy (TEM) that have allowed us to witness the hierarchical arrangement of bone at micro-down to the nanoscale, we are still missing the details about the structural organization and mechanical properties of the main building blocks of bone─mineralized collagen fibrils (MCFs). Here, we present a method to extract individual MCFs from nature’s model material, mineralized turkey leg tendon, using a dropcasting procedure. By isolating the MCFs onto TEM supporting grids, we visualized the arrangement of organic and mineral phases within individual MCFs at the nanoscale. Using a four-dimensional scanning transmission electron microscopy (4D-STEM) approach, the orientation of individual mineral crystals within the MCFs was examined. Furthermore, we conducted in situ tensile experiments, revealing exceptional tensile strains of at least 8%, demonstrating the intricate relationship between structural organization and the mechanical behavior of MCFs. These insights into the ultrastructure of mineralized tissue building blocks, as well as the proposed sample-extraction method compatible with in situ mechanical testing, provide a strong basis for research into nature-inspired material design.

4D-STEM↗
DOE OSTI2025

Proactive Assignment Strategy With Human Choice Models for Boosting Pooled Rideshare Service

This study analyzes various human factors considerations in estimating discounts for pooled rideshare trips. The discounts are utilized in an optimization-based rideshare assignment strategy (proactive strategy) and compared against each other, as well as a heuristic strategy attempting to replicate current real-world pooling rates. Simulations within Austin, Texas and Greenville, South Carolina, reveal the proactive strategy’s ability to increase average vehicle occupancy by 0.23 persons/mile in Austin and 0.52 persons/mile in Greenville. A significant ability to decrease trip rejections and increase profitability is also observed. Finally, the strengths of particular combinations of factors are discussed relative to their effectiveness in each region.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Connecting radiation-driven changes in structural, thermal, and mechanical properties in several medical device polymers

Stemming from security threats and shortages in supply, a recent push has emerged to develop alternatives to radioisotope Cobalt-60 gamma radiation for sterilization of polymeric medical products, including electron beam (e-beam) and X-ray machine-based sources. However, before large-scale implementation, the effects of these non-isotope-based methods must be thoroughly investigated from several perspectives, involving their potential detrimental effects on the structural, thermal, and mechanical properties of polymers in medical devices. This paper investigates such effects in commonly used medical device polymers, including polypropylene homopolymer (PPH), polyolefin elastomer (POE), low-density polyethylene (LDPE), acrylonitrile butadiene styrene (ABS), and chlorobutyl rubber (CIIR). To connect radiation-driven changes in polymer structural and thermal properties and corresponding changes in mechanical properties, several characterization techniques were utilized, including gel permeation chromatography (GPC), Fourier transform infrared spectroscopy (FTIR), dynamic mechanical analysis (DMA) and differential scanning calorimetry (DSC). We found that the tensile strength of X-ray irradiated PPH, as well as X-ray, e-beam, and gamma irradiated CIIR decreases due to chain scission, which is corroborated by GPC and DMA. The GPC results of LDPE suggest chain scission, but interestingly without a corresponding decline in tensile strength. By comparison, POE and ABS appear to undergo further crosslinking with increasing irradiation dose, which generally strengthens them. Importantly, in the vast majority of the cases, there were small to no changes in properties upon changing radiation technologies (at a given dose), i.e., no radiation source dependence. However, in a few specific cases, radiation method dependencies did arise, for instance, in terms of the molecular weight of PPH being significantly increased upon X-ray irradiation, while the melting temperature, glass transition temperature, and elongation at break reduced compared to gamma. Overall, this study provides valuable insight into radiation-driven chemical and structural changes in polymers that produce changes in physical and functional properties.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Green co-solvent-assisted one-pot synthesis of high-performance flexible lignin polyurethane foam

Although lignin is a promising candidate as a source of polyol for producing eco-friendly polyurethane foam (PUF), its direct application has limitations, primarily stemming from the brittleness of the resulting products and poor processibility at high lignin loadings. To address these technical challenges, we introduced an effective co-solvent for the lignin-based polyurethane foams (LPUFs) with up to 80wt% of lignin substitution for petroleum polyols. As a green co-solvent that involves carbon dioxide fixation during its production, propylene carbonate (PC), was blended with lignin and improved the distribution of lignin by decreasing the viscosity, providing a room-temperature reaction. The LPUFs demonstrated a comparable thermal insulation performance (R-values greater than 5 in -1 ) with commercially available PUF with a uniform size of closed-cell structure induced by the reduced viscosity of lignin-based polyol. LPUFs also showed enhanced fire retardancy and moisture resistance compared to the control PUFs, benefiting from lignin’s intrinsic fire-resistant and hydrophobic properties. To mitigate the brittleness issue at high lignin loadings, flexible polyethylene glycols (PEGs) with a high molecular weight (i.e., PEG-1000) were dissolved in PC at room temperature to further improve the mechanical strength of LPUFs. The compressive strength of LPUFs with 80 wt% lignin substitution content was remarkably improved to 226 kPa by the employment of co-solvent and PEG-1000 compared to the control PUF (<140 kPa). Moreover, the flexibility of the LPUFs was successfully controlled by simply adjusting the PEG-400/PEG-1000 ratio. In conclusion, the results of this study provide valuable insights for accelerating and broadening the utilization of lignin in sustainable materials and manufacturing areas.

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

Unveiling X-ray absorption signatures of boron nitride via first-principles simulation and machine learning

Boron nitride (BN) allotropes hold great promise in many advanced applications ranging from optical and photonic devices to energy storage and battery systems to tribological components. The diverse functionalities of this material stem from BN’s highly tunable structural and electronic properties, which are governed by the versatile boron–nitrogen bonding configurations. Exploring the structural landscape of BN can unveil novel structures possessing unique properties suited for specific applications, therefore accelerating the design of next-generation advanced functional materials. In this work, we leverage boron K-edge X-ray absorption spectroscopy (XAS) as an effective probe for local structural features and chemical environments. A total of 210 BN crystal structures are generated via analogies to the extensive array of carbon allotropes, and XAS is simulated for each unique local motif within the resulting collection of structures. A mapping between structural features and spectral signatures was established by synergizing first-principle simulations with data-driven based post-analysis approaches. Specifically, we developed a neural network model that can satisfactorily predict spectra line shapes from local structural descriptors. Toward automatic spectroscopic interpretation of any new BN structures, supervised machine learning models, trained on this structure–spectrum dataset, can accurately infer local coordination environments from simulated XAS, highlighting the strength of this unique approach of combining high-fidelity first-principles simulation and machine-learning to accelerate target design of novel BN materials via rational understanding of local structure-spectrum correlations.

36 MATERIALS SCIENCE↗