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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Fatigue and Fracture Behavior of Additively Manufactured Austenitic Stainless Steel

Additive manufacturing (AM) includes a diverse suite of innovative manufacturing processes for producing near-net shape components, typically from powder or wire feedstock. Reported mechanical properties of AM materials vary significantly depending on the details of the manufacturing process and the characteristics of the processing defects (namely, lack of fusion defects). However, an excellent combination of strength, ductility and fracture resistance can be achieved in AM type 304L and 316L austenitic stainless steels by minimizing processing defects. It is also important to recognize that localized solidification processing during AIVI produces microstructures more analogous to weld microstructures than wrought microstructures. Consequently, the mechanical behavior of AM austenitic stainless steels in harsh environments can diverge from the performance of wrought materials. This report gives an overview of the fracture and fatigue response of type 304L materials from both directed energy deposition (DED) and powder bed fusion (PBF) techniques. In particular, the mechanical performance of these materials is considered for high-pressure hydrogen applications by evaluating fatigue and fracture resistance after thermally precharging of test specimens in high-pressure gaseous hydrogen. The mechanical behaviors are considered with respect to previous reports on hydrogen-assisted fracture of austenitic stainless steel welds and the unique characteristics of the AM microstructures. Fatigue crack growth can be relatively insensitive to processing defects, displaying similar behavior as wrought materials. Fracture resistance of dense AM austenitic stainless steel, on the other hand, is more consistent with weld metal than with compositionally-similar wrought materials. Hydrogen effects in the AM materials are generally more severe than in wrought materials, but comparable to measurements on welded austenitic stainless steels in hydrogen environments. While hydrogenassisted fracture manifests differently in welded and AM austenitic stainless steel, the fracture process appears to have a common origin in the compositional microsegregation intrinsic to solidification processes.

additive manufacturing, austenitic stainless steel↗
DOE OSTI2021

Mitigating ion migration in perovskite solar cells

The intrinsic ion migration in the metal halide perovskite absorber layer and its interfaces seriously limits the device stability of perovskite solar cells (PSCs). Despite considerable efforts to mitigate the ion migration issue, it remains a formidable challenge in the commercialization of PSCs. In this paper, we provide a short review of the device failure mechanisms induced by intrinsic ion migration and discuss the detrimental effects of ion migration on different component layers of PSCs. We outline the corresponding strategies to mitigate ion migration in PSCs and provide an insight on materials engineering to attain long-term stabilized perovskite photovoltaics.

14 SOLAR ENERGY↗
DOE OSTI2023

Stoichiometric Control and Optical Properties of BaTiO 3 Thin Films Grown by Hybrid MBE

BaTiO 3 is a technologically relevant material in the perovskite oxide class with above-room-temperature ferroelectricity and a very large electro-optical coefficient, making it highly suitable for emerging electronic and photonic devices. An easy, robust, straightforward, and scalable growth method is required to synthesize epitaxial BaTiO 3 thin films with sufficient control over the film's stoichiometry to achieve reproducible thin film properties. Here the growth of BaTiO 3 thin films by hybrid molecular beam epitaxy is reported. A self-regulated growth window is identified using complementary information obtained from reflection high energy electron diffraction, the intrinsic film lattice parameter, film surface morphology, and scanning transmission electron microscopy. Subsequent optical characterization of the BaTiO 3 films by spectroscopic ellipsometry revealed refractive index and extinction coefficient values closely resembling those of stoichiometric bulk BaTiO 3 crystals for films grown inside the growth window. Even in the absence of a lattice parameter change of BaTiO 3 thin films, degradation of optical properties is observed, accompanied by the appearance of a wide optical absorption peak in the IR spectrum, attributed to optical transitions involving defect states present. Therefore, the optical properties of BaTiO 3 can be utilized as a much finer and more straightforward probe to determine the stoichiometry level present in BaTiO 3 films.

36 MATERIALS SCIENCE↗
DOE OSTI2021

In-situ Nondestructive Evaluation of In-flight Particle Dynamics and Intrinsic Properties for Directed Energy Deposition

The objective of this exploratory project is to determine the feasibility of using laser diffraction, structured light 3D scanning, and x-ray diffraction for in-situ assessment and inspection of metal directed energy deposition (DED) that is applied to repair components such as engine parts in remanufacturing. During this project, we have successfully published or submitted at least one journal article for each subtask that we identified. One of our conference paper and presentation has won “best paper award” from Manufacturing & Design Division in the Institute of Industrial and Systems Engineers (IISE) Annual Conference 2021. Through this seed grant, we successfully validated the concepts and proved the three in-situ monitoring techniques work well to predict some defects generation during direct energy deposition. We submitted follow-up proposals to continue work on this topic.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Advances in Integrally Formed Metallic Structures

NASA Langley Research Center (LaRC) is applying flow forming technology to aerospace aluminum alloys for the manufacture of integrally stiffened cylinders that meet aircraft fuselage or launch vehicle specifications. High-strength 2xxx series alloys, in various temper/product form conditions, are being compared with medium-strength, very formable AA 6061 as the benchmark. Screening of candidate materials traditionally relies on empirical forming trials, but more recently on metrics derived from constant nominal strain rate tensile testing. In this work, the established hierarchy of formability metrics is adopted as the baseline; tensile area reduction, work hardening exponent, and modulus of resilience. The suite of metrics can be expanded based on phenomenological and mechanistic considerations of plastic flow instabilities to incorporate anisotropy ratio, rate of work hardening, and dynamic strain aging effects. Separate research thrusts at LaRC are aimed at formulating a protocol for scalable production of fully formed, defect-free components: 1) quantifying the extended set of formability metrics from constant and jump strain rate tensile tests with digital image correlation (DIC); 2) using statistically designed experiments on a vertical spin/flow forming facility (WF VUD-600®) to isolate the effect of convenient process variables, such as axial feed rate and thickness reduction; and 3) predicting the effect of feed ratio (roller translation relative to mandrel rotation speeds) on material response via process modeling using the DEFORM® simulation software. Current results will be discussed in terms of correlating intrinsic material properties with the bulk workability characteristics to successfully fabricate cylinders with complex cross-sections.

Aluminum↗
DOE OSTI2025

Mg vacancy and impurity-limited MgO single crystal thermal conductivity

Magnesium oxide (MgO) exhibits one of the highest thermal conductivities among oxides and is widely used as a dielectric material and substrate in semiconductor devices, in refractory applications, and as a promising filler in thermal interface materials for electronics. Its high thermal conductivity may be sensitive to impurity and defects, yet this influence is still uncertain. Here, in this study, the impact of the common impurities, i.e., Al, Ca, Ti, V, Fe, Si, B, Nb, Zr, Na, and K, as well as Mg and O vacancies on phonon scattering and thermal conductivity of MgO is studied using a fully first-principles T-matrix framework. It is found that B, Nb, and Zr impurities, along with Mg vacancies, lead to exceptionally strong reductions in thermal conductivity. By contrast, O vacancies and other impurities have modest to minimal impacts. Leveraging the T-matrix results, we reassess the perturbative, mass-only formalism whose use is pervasive in the literature and show that neglecting bond disorder does not necessarily lead to underestimation: for all transition-metal impurities studied, bond perturbations partially cancel mass disorder, causing the traditional perturbative model to overestimate scattering. We propose a simple modified perturbative expression that incorporates both mass and bond disorder and closely reproduces the T-matrix trends. Our predicted low-temperature trends by including phonon-impurity and phonon-boundary scattering match reasonably well with experiments. This work provides an in-depth study of impurity- and vacancy-limited thermal conductivity of MgO and suggests that reported “high-purity” MgO values have likely not yet reached the intrinsic upper limit, which may be substantially higher.

36 - MATERIALS SCIENCE↗
DOE OSTI2025

Reversible long-range domain wall motion in an improper ferroelectric

Reversible ferroelectric domain wall movements beyond the 10 nm range associated with Rayleigh behavior are usually restricted to specific defect-engineered systems. Here, we demonstrate that such long-range movements naturally occur in the improper ferroelectric ErMnO 3 during electric-field-cycling. We study the electric-field-driven motion of domain walls, showing that they readily return to their initial position after having traveled distances exceeding 250 nm. By applying switching spectroscopy band-excitation piezoresponse force microscopy, we track the domain wall movement with nanometric spatial precision and analyze the local switching behavior. Phase field simulations show that the reversible long-range motion is intrinsic to the hexagonal manganites, linking it to their improper ferroelectricity and topologically protected structural vortex lines, which serve as anchor point for the ferroelectric domain walls. Our results give new insight into the local dynamics of domain walls in improper ferroelectrics and demonstrate the possibility to reversibly displace domain walls over much larger distances than commonly expected for ferroelectric systems in their pristine state, ensuring predictable device behavior for applications such as tunable capacitors or sensors.

Zahn, Manuel [Norwegian Univ. of Science and Techn↗
DOE OSTI2021

Trap-Assisted Dopant Compensation Prevents Shunting in poly-Si Passivating Interdigitated Back Contact Silicon Solar Cells

Interdigitated back contact (IBC) solar cells achieve the highest efficiencies of single-junction architectures, but complicated patterning of the rear fingers and spreading of dopants during processing inhibit their mainstream adoption due to concerns of shunting between the IBC fingers. One method of simplifying patterning at the rear is by using contact masks combined with plasma-enhanced chemical vapor deposition (PECVD) or ion implantation. However, the intrinsic isolation region becomes contaminated during high-temperature annealing by lateral diffusion of dopants and during masked PECVD by spreading of dopant radicals through region between the mask and the substrate. Despite this contamination, we show through scanning spreading resistance microscopy and Kelvin probe force microscopy that a ~20 µm wide compensating region exists with high enough resistivity to prevent shunting. We model this p-i-n poly-Si system using two simulation models: a simple resistor model considering only the capture of charge carriers by trap defects in poly-Si to reduce the conductivity, and a more refined 1-dimensional finite element model using Poisson’s equation, drift-diffusion equations, and recombination of carriers. Using this model, we show that high defect density significantly decreases the current across the region between the p- and n-type fingers, preventing shunting.

atom probe↗
DOE OSTI2021

Room-temperature single-photon emitters in silicon nitride

Single-photon emitters are essential in enabling several emerging applications in quantum information technology, quantum sensing, and quantum communication. Scalable photonic platforms capable of hosting intrinsic or embedded sources of single-photon emission are of particular interest for the realization of integrated quantum photonic circuits. Here, we report on the observation of room-temperature single-photon emitters in silicon nitride (SiN) films grown on silicon dioxide substrates. Photophysical analysis reveals bright (>10 5 counts/s), stable, linearly polarized, and pure quantum emitters in SiN films with a second-order autocorrelation function value at zero time delay g (2) (0) below 0.2 at room temperature. We suggest that the emission originates from a specific defect center in SiN because of the narrow wavelength distribution of the observed luminescence peak. Single-photon emitters in SiN have the potential to enable direct, scalable, and low-loss integration of quantum light sources with a well-established photonic on-chip platform.

42 ENGINEERING↗
DOE OSTI2025

Revealing Robust Room Temperature Ferromagnetism in Gd‐Doped Few‐Layered MoS 2 Thin Films

2D MoS 2 holds great promise for spintronics, yet is limited by intrinsic diamagnetism. This study demonstrates inducing ferromagnetic behavior in MoS 2 films doped with 0.47% Gd, achieving an ultrahigh saturation magnetization of 454 emu/cm 3 in a few‐layered film over 11‐times higher than bulk films (40 nm). Raman spectroscopy, X‐ray photoelectron spectroscopy, X‐ray magnetic circular dichroism, and density functional theory (DFT) calculations reveal an interplay between Gd dopants and Mo, S vacancies (V 1Mo+2S ), leading to the formation of bound magnetic polarons (BMPs) that drive ferromagnetic ordering. H 2 S annealing and DFT calculations reveal that defect healing reduces the saturation magnetization by 83%. High sulfur migration barrier in few‐layered films helps preserve BMPs, thereby sustaining ferromagnetism, whereas lower migration barriers in bulk films lead to suppression. These findings highlight the synergy between Gd doping and defect engineering in achieving ultrahigh room‐temperature ferromagnetism, offering a scalable strategy for developing high‐performance 2D magnetic materials for spintronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

From Structure to Function: Zn/Mn-Modified Maghemite as an Advanced Nanoplatform for Magnetic Hyperthermia and Radionuclide Therapy

The development of nanoplatforms capable of efficient heat generation and stable radionuclide delivery is essential for effective bimodal cancer therapy. Here, in this study, binary (Fe–M) and ternary (Fe–M–M′) metal oxide nanoparticles were synthesized via a polyol method optimized to produce flower-like γ-Fe 2 O 3 (maghemite) structures, with M and M′ representing Zn and/or Mn. Comprehensive structural and magnetic characterization was conducted to explain the relationship between composition, defect structure, and hyperthermic performance. The analyses revealed that cation substitution induced an Fe-site vacancy, primarily at octahedral positions, leading to local structural distortions, as confirmed by powder X-ray diffraction and pair distribution function analysis. The optimized composition, with Zn/Mn/Fe = 0.040:0.182:1, exhibited the highest concentration of vacancies and structural disorder. These vacancies altered the bonding environment, enhancing magnetic interactions at tetrahedral sites while weakening those at the octahedral positions. The resulting multicore nanoflowers (20–63 nm; core size 13–18 nm) displayed strong heating performance, with intrinsic loss power ranging from 0.34 to 5.77 nHm 2 kg –1 . The optimized sample achieved a temperature increase of 30 °C within 2 min and a specific absorption rate of 369 W g –1 . This composition was further coated with citrate (CA) and successfully radiolabeled with 177 Lu, achieving a radiolabeling yield of 92.7% and excellent stability, thus forming a robust nanoplatform for combined magnetic hyperthermia and radionuclide therapy. Biological evaluation of the optimized S5 composition revealed selective cytotoxicity toward HeLa and LS174 cells, while toxicity was significantly lower to A549, A375, and normal MRC-5 cells. Citrate coating of S5 nanoparticles (S5@CA) drastically reduced their cytotoxicity across all tested cell lines (IC 50 > 200 μg mL –1 ), confirming their enhanced biocompatibility for therapeutic applications. In HeLa cells subjected to magnetic hyperthermia, the viability decreased to approximately 84% after 30 min and 61% after 60 min of treatment, demonstrating the sustained hyperthermic effect at a controlled working temperature of 48 °C. These results underscore the effectiveness of cation substitution and vacancy engineering in tailoring the functional properties of maghemite-based nanomaterials for advanced multimodal cancer therapies.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Symmetry-enriched quantum spin liquids in (3 + 1)d

We use the intrinsic one-form and two-form global symmetries of (3+1)d bosonic field theories to classify quantum phases enriched by ordinary (0-form) global symmetry. Different symmetry-enriched phases correspond to different ways of coupling the theory to the background gauge field of the ordinary symmetry. The input of the classification is the higher-form symmetries and a permutation action of the 0-form symmetry on the lines and surfaces of the theory. From these data we classify the couplings to the background gauge field by the 0-form symmetry defects constructed from the higher-form symmetry defects. For trivial two-form symmetry the classification coincides with the classification for symmetry fractionalizations in (2 + 1)d. We also provide a systematic method to obtain the symmetry protected topological phases that can be absorbed by the coupling, and we give the relative ’t Hooft anomaly for different couplings. We discuss several examples including the gapless pure U(1) gauge theory and the gapped Abelian finite group gauge theory. As an application, we discover a tension with a conjectured duality in (3 + 1)d for SU(2) gauge theory with two adjoint Weyl fermions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Manipulating the Crystallization Kinetics by Additive Engineering toward High-Efficient Photovoltaic Performance

Additive processing is proven to be an effective method to improve the efficiency and stability of perovskite solar cells; however, its intrinsic role in directing the crystallization pathway and thus morphology formation remains unknown. In situ grazing-incidence wide-angle x-ray scattering (GIWAXS) is applied to study the function of a 1,8-diiodooctane (DIO) additive in manipulating the crystallization behavior of perovskite thin films. It is seen that the DIO additive could induce multi-stage intermediate crystallization phases and increases the activation energy for nucleation and growth, which postpones the perovskite phase transformation time and broadens the transition zone. The elongated crystallization process affords improved perovskite thin film crystallinity and reduces defect density, which enables a longer carrier diffusion length. As a result, improved device efficiency, moisture, and thermal stability can be achieved. The following study provides a new prospective in understanding the additive function in perovskite thin film morphology control from fundamental parameters, indicating the importance of minor processing conditions in global property management toward high device performance.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Dislocation-induced large local polarization inhomogeneity of ferroelectric materials

Dislocations in ferroelectrics play important roles in ferroelectricity, piezoelectricity, and dielectricity. However, the intrinsic charge-lattice coupling mechanism in ferroelectric crystals containing dislocations is still not well understood. Here, we report a large local polarization inhomogeneity of ~100 μCcm –2 induced by a single a[001] dislocation in the PbZr 0.2 Ti 0.8 O 3 /SrTiO 3 film/substrate heterostructure, the tensile region (~120 μCcm –2 ) and the compressive strain region (~21 μCcm –2 ) around the dislocation forms a butterfly-like area. Furthermore, this study reveals the dramatic effects of dislocations on local polarization and provides a strategy to manipulate the polarization magnitude and orientation of local polarization by defect engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Subterahertz Spin Relaxation Dynamics of Boron-Vacancy Centers in Hexagonal Boron Nitride

Quantum sensors based on spin defects have become powerful tools for detecting faint magnetic signals, yet their operation remains confined to low magnetic fields and gigahertz frequencies. Extending such sensors into high-field (>0.3 T) and subterahertz regimes would enable quantum metrology across a wide range of electromagnetic phenomena and scientific applications, but has proven challenging. Here, we demonstrate that negatively charged boron vacancies ($V^−_B$) in hexagonal boron nitride can function as relaxation-based quantum sensors operating up to 0.2 terahertz and 7 T fields. Their uniform spin-orientation and persistent spin-contrast at high fields enable measurement of intrinsic spin relaxation across unexplored field regimes. We reveal a crossover in relaxation behavior, initially decreasing at low fields before rising at higher fields, consistent with the emergence of single-phonon-induced resonant noise at subterahertz frequencies. These results establish $V^−_B$ centers as a versatile platform for quantum sensing in the subterahertz, high-field regime.

boron-vacancies↗
DOE OSTI2023

CdTe-based thin film photovoltaics: Recent advances, current challenges and future prospects

Cadmium telluride (CdTe)-based cells have emerged as the leading commercialized thin film photovoltaic technology and has intrinsically better temperature coefficients, energy yield, and degradation rates than Si technologies. More than 30 GW peak (GWp) of CdTe-based modules are installed worldwide, multiple companies are in production, modules are shipping at up to 18.6% efficiency, and lab cell efficiency is above 22%. We review developments in the science and technology that have occurred over approximately the past decade. These achievements were enabled by manufacturing innovations and scaling module production, as well as maximizing photocurrent through window layer optimization and alloyed CdSe x Te 1-x (CST) absorbers. Improved chlorine passivation processes, film microstructure, and serendipitous Se defect passivation significantly increased minority carrier lifetime. Efficiencies >22% have been realized for both Cu and As doped CST-based cells. The path to further efficiency gains hinges primarily on increasing open circuit voltage (V oc ) and fill factor (FF) through innovations in materials, fabrication methods, and device stacks. Replacing the longstanding Cu doping with As doping is resulting in better module stability and is being translated to large-scale production. To realize 25% efficiency and >1 V V oc , research and development is needed to increase the minority carrier lifetime beyond 100 ns, reduce grain boundary and interface recombination, and tailor band diagrams at the front and back interfaces. Many of these goals have been realized separately however combining them together using scalable manufacturing approaches has been elusive to date. We review these achievements and outstanding opportunities for this remarkable photovoltaic technology.

14 SOLAR ENERGY↗
DOE OSTI2022

Twisting and Rippling of a Two-Dimensional Kagome Lattice: Silica on Au(111)

We report the intrinsic properties of two-dimensional (2D) SiO 2 were revealed by forming the material on inert Au(111). Growth by SiO deposition enabled formation of a crystalline phase consisting of two linked sheets of six-membered rings of tetrahedral [SiO 4 ] building units. The bases of the tetrahedra form an isostatic 2D kagome lattice. The weak interaction with Au allowed a new corrugation of the 2D material to be detected: ripples with a ~ 4 nm periodicity that help stabilize the 2D crystalline layer. On the atomic scale, substantial distortions from ideal hexagonal rings were observed even though crystalline defects were extremely rare. The ring distortions were reproduced in theoretical models that showed that they were associated with a twisting of the 2D kagome lattice, which stabilizes the material when subjected to disturbances. The twisting and rippling impart 2D silica with the flexibility to adapt to strain and changes in the crystallographic direction without introducing defects.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High Throughput Data-Driven Design of Laser-Crystallized 2D MoS 2 Chemical Sensors: A Demonstration for NO 2 Detection

High throughput characterization and processing techniques are becoming increasingly necessary to navigate multivariable, data-driven design challenges for sensors and electronic devices. For two-dimensional materials, device performance is highly dependent upon a vast array of material properties including the number of layers, lattice strain, carrier concentration, defect density, and grain structure. In this work, laser crystallization was used to locally pattern and transform hundreds of regions of amorphous MoS 2 thin films into 2D 2H-MoS 2 . Here a high throughput Raman spectroscopy approach was subsequently used to assess the process-dependent structural and compositional variations for each illuminated region, yielding over 6000 distinct nonresonant, resonant, and polarized Raman spectra. The rapid generation of a comprehensive library of structural and compositional data elucidated important trends between structure–property processing relationships involving laser-crystallized MoS 2 , including the relationships between grain size, grain orientation, and intrinsic strain. Moreover, extensive analysis of structure/property relationships allowed for intelligent design and evaluation of major contributions to device performance in MoS 2 chemical sensors. In particular, it is found that NO 2 sensor performance is strongly dependent on the orientation of the MoS 2 grains relative to the crystal plane.

36 MATERIALS SCIENCE↗