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At least 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Coulomb correlation in noncollinear antiferromagnetic 𝛼-Mn

Here, we discuss the interplay between magnetic and structural degrees of freedom in elemental Mn. The equilibrium volume is shown to be sensitive to magnetic interactions between the Mn atoms. While the standard generalized gradient approximation underestimates the equilibrium volume, a more accurate treatment of the effects of electronic localization and magnetism is found to solve this longstanding problem. Our calculations also reveal the presence of a magnetic phase in strained $\alpha$-Mn that has been reported previously in experiments. This new phase of strained $\alpha$-Mn exhibits a noncollinear spin structure with large magnetic moments.

36 MATERIALS SCIENCE↗
DOE OSTI2020

High-temperature all-fiber non-destructive multi-parameter sensing system with consistent performance

A high-temperature all-fiber non-destructive multi-parameter sensing system is developed. The system can operate consistently in a wide range of temperature changes by specially designed active signal generation and detection units. It is capable of monitoring temperature up to 600°C and cracks on metal pipes with an acoustic wave generation unit and an acoustic detection unit. A gold-coated multi-mode fiber is used to deliver a laser pulse for acoustic excitation while minimizing parasitic acoustic signals at high temperature. An in-fiber Fabry–Perot fiber Bragg grating (FP-FBG) is fabricated in another single-mode fiber and bonded to the test object for acoustic detection. The FP-FBG avoids strain redistribution inside the bonder at high temperature to ensure consistent operation. The feasibility of the system for temperature monitoring and crack detection in real-world applications is also demonstrated on an industry-standard P91 pipe.

He, Jiaji (ORCID:0000000165661887)↗
DOE OSTI2025

Enhancing chemical bioproduction with rational control of bacterial post-translational modifications

Efficient conversion of inexpensive feedstocks to valuable chemicals by microbes is critical for a robust bioeconomy, but the ability to rationally design bacteria is hampered by insufficient knowledge of how post translational modifications (PTMs) control bacterial protein function and thus bioproduction phenotypes. Our study will focus on the lysine acetylation, a ubiquitous bacterial PTM that can affect the function of enzymes in central metabolism that are often critical for bioproduction processes, disrupt transcriptional regulation, and reduce translation. However, most lysine acetylation data is observational, which means that we do not know when, how, and what specific acetylated residues affect protein function and bacterial physiology. For our model host, we will use a Pseudomonas putida strain that we previously engineered to convert lignocellulosic feedstocks into chemicals such as itaconic acid (ITA). With this strain, we use a dynamic two-stage bioproduction process in which ITA is produced during a non-growth associated production phase. Production is highest during growth stages when lysine acetylation is low in other organisms (early stationary phase) and stalls in conditions where acetylation is highest (late stationary phase). The switch from high to stalled ITA production is also correlated with an unexpected increase in acetate levels – the precursor to non-enzymatic lysine acetylation. As such, we predict that lysine acetylation plays a substantial role in regulating the metabolic pathways required for ITA production. We will develop a generalizable approach that combines high-throughput genetic screens and cutting-edge genome engineering with state-of-the-art proteomics, metabolomics, and genetic code expansion methods to identify and modulate lysine acetylation patterns in bacteria. Ultimately, these strategies aim to manipulate protein expression and acetylation patterns to enhance bioproduction phenotypes (e.g., sustained ITA production in late stationary phase).

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Smart Composite Pressure Vessels (SCPV) with Integrated Health Monitoring

The U.S. Department of Energy (DOE) is promoting and developing more energy efficient and environmentally friendly technologies that will enable America to use less petroleum. Hydrogen fuel cells – which directly convert the chemical energy in hydrogen to electricity with only water and heat as byproducts – are a very attractive solution that can enable this to happen. To date, DOE's efforts have culminated in commercial demonstration of on-board vehicular hydrogen storage systems that can allow for a driving range of greater than 300 miles. This requires storing 5 Kgs of hydrogen onboard a light vehicle. In order to store this quantity of hydrogen, the hydrogen gas needs to be stored in a composite overwrapped pressure vessel (COPV) at a very high internal pressure. The objective of the program was to demonstrate continuous and predictable health-monitoring of composite pressure vessels. A higher confidence in the operational safety of the vessels will lead to reduced burst factor of safety imposed by regulatory standards and hence will help reduce the structural wall thickness that drives the cost of the vessel. Highly optimized Type III (metal lined) and Type IV (polymer lined) COPVs that are manufactured using filament winding process have been designed and qualified for the above mentioned application. However, the main structural component of the COPVs is carbon fiber and the high cost of carbon fiber composite in a pressure vessel is a primary challenge in reducing the cost of gaseous hydrogen storage. Continuous and remote monitoring of structural health of the COPVs as well as optimization of the strength translation of carbon fibers have the potential to allow for reduced factor of safety, thereby reduced amount of carbon and associated cost of the vessel. In the current program, the project team including Steelhead Composites (SHC), University of Tennessee, Knoxville (UTK), Teijin Carbon America, Oak Ridge National Laboratory (ORNL) and LUNA designed, fabricated, and tested smart composite pressure vessels with integrated sensors. Iterative loops of design and testing using coupons, subscale STEB vessels and full size vessels proved that a new generation of high performance carbon fiber can be used for efficient design of Type 3 vessels for H2 storage. Novel analysis techniques were developed to predict the initiation and propagation of interlaminar damage inside the composite shell due to impact damage, a real threat in practical operation. Such an analysis scheme is typically not used in tank design but is an essential tool for health monitoring of composite vessels. Remote sensing of the key signatures of the tank’s operating parameters such as pressure, acceleration and humidity was demonstrated using a unique device that can wirelessly transmit and stream the data to a remote server. Fiber optic sensors were successfully integrated during fabrication of the tanks. These sensors provide a wealth of information regarding the structural health of the vessel when it is subsequently pressurized or subjected to impact damage. Excellent correlation was demonstrated between the fiber optic sensor and mechanical strain gage data, and between the measurements and analytical predictions.

08 HYDROGEN↗
DOE OSTI2026

Creep in multi-principal element materials –– A review

The ongoing push towards enhanced energy efficiency and reduced emissions has necessitated the creation of materials with superior performance, especially under extreme conditions. Modern industries, such as aerospace, energy production, and nuclear power, rely heavily on materials that can withstand elevated temperatures without compromising structural integrity. At these heightened temperatures, materials, even when subjected to mechanical stresses well below their yield strength, may experience slow deformation leading to eventual rupture — a phenomenon known as creep. With the expansive design space that comes with the high entropy concept and their reported excellent high temperature strength, multi-principal element materials (MPEMs) have attracted interest in the scientific community for high-temperature applications. Here, this review offers a comprehensive examination of existing studies on creep in MPEMs, which includes multi-principal element−alloys, −bulk metallic glasses, −ceramics, and −superalloys, comparing published findings on MPEMs with pure elements, traditional alloys, bulk metallic glasses, and superalloys. The sub-topics covered include a comparison among different creep-testing methods, creep mechanisms, creep exponents, creep strain rates, activation volume, and creep-activation energy. Modeling efforts for predicting creep behavior of MPEMs are also reviewed. Methods for improving creep resistance by performing heat treatments and/or modifying microstructures are discussed. Overall, the current state of MPEMs has not yet surpassed the creep performance of commercial alloys. Finally, directions for future efforts are suggested, such as experimenting in various controlled environments, expanding the number of compositions tested, exploring advanced manufacturing techniques, and using machine-learning to predict creep properties based on compositions and microstructures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Accounting for Sustainability and Performance: Contrasting Effects of PET-Derived Modifiers on Asphalt Durability

The valorization of waste plastics in roadway infrastructure requires careful balance between sustainability and performance, as ineffective modifiers may incur both environmental and financial costs. This study shows that two modifiers derived from the same waste plastic source (PET)-DOTP (N1,N4-(dioctyl)terephthalamide) and HETP (N1,N4-Bis(2-hydroxyethyl)terephthalamide)-exhibit opposite effects on asphalt properties, despite having nearly the same carbon footprint. DOTP improves elastic recovery in multiple creep recovery tests (MCRT), while HETP increases strain accumulation and reduces elasticity. Density functional theory (DFT) shows that DOTP's molecular structure can disperse well in bitumen mixtures by binding to both polar and non-polar components. In contrast, HETP binds only to the binder's polar sites, lacking adequate dispersion. This increases the risk of aggregation of polar compounds in the bitumen mixture, resulting in a more deformation-prone binder. A techno-economic analysis highlights trade-offs between sustainability and performance in industrial-scale synthesis. This study advocates for applying first-principles thinking in material design, coupled with experimental validation, to engineer plastic waste-derived additives that achieve both performance and sustainability goals.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Toward AlGaN channel HEMTs on AlN: Polarization-induced 2DEGs in AlN/AlGaN/AlN heterostructures

Due to its high breakdown electric field, the ultra-wide bandgap semiconductor AlGaN has garnered much attention recently as a promising channel material for next-generation high electron mobility transistors (HEMTs). A comprehensive experimental study of the effects of Al composition x on the transport and structural properties is lacking. We report the charge control and transport properties of polarization-induced 2D electron gases (2DEGs) in strained AlGaN quantum well channels in molecular-beam-epitaxy-grown AlN/Al x Ga 1-x N/AlN double heterostructures by systematically varying the Al content from x = 0 (GaN) to x = 0.74, spanning energy bandgaps of the conducting HEMT channels from 3.49 to 4.9 eV measured by photoluminescence. This results in a tunable 2DEG density from 0 to 3.7 × 10 13 cm 2 . The room temperature mobilities of x ≥ 0.25 AlGaN channel HEMTs were limited by alloy disorder scattering to below 50 cm 2 /(V.s) for these 2DEG densities, leaving ample room for further heterostructure design improvements to boost mobilities. A characteristic alloy fluctuation energy of ≥1.8 eV for electron scattering in AlGaN alloy is estimated based on the temperature dependent electron transport experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Mechanical Properties of Nominally Ductile and Brittle Zones within the Caney Shale Formation

We present a case study from the Caney Shale, which is an emerging hydrocarbon-bearing formation in Oklahoma. Open hole logs lead to a nominal distinction of five zones in an exploration well, two of which are designated “ductile” and three of which are designated as less ductile “reservoir” zones. Subsequently, a detailed mechanical characterization was carried out on core plugs taken from each of these zones. Results show nominally “ductile” zones are weaker in terms of UCS, tensile strength, fracture toughness, and confined compressive strength. However, by a variety of brittleness indices, it is found the nominal “ductile” regions do not behave as expected. They are weaker, but not consistently more ductile. Furthermore, some brittleness indices lead to contradictory conclusions. For example, zones which would be considered the most brittle according to the proportion of nonlinear stress-strain behavior prior to failure and/or by indices based on elastic properties would be considered the least brittle according to their internal friction angle.

Benge, Margaret↗
DOE OSTI2021

Role of crystallographic orientation on intragranular void growth in polycrystalline FCC materials

In this study, we study the effect of crystallographic orientation and applied triaxiality on the growth of intragranular voids. Two 3D full-field micromechanics methods are used, the dilatational visco-plastic fast-Fourier transform (DVP-FFT) and the crystal plasticity Finite Elements (CP-FE), both of which incorporate a combination of crystalline plasticity and dilatational plasticity. We demonstrate with several select cases that predictions of void growth from both formulations agree qualitatively. With the more computationally efficient DVP-FFT, additional effects of polycrystalline microstructure and the influence of nearest neighborhood are investigated. Crystals bearing a single intracrystalline void are studied in three types of 3D microstructural environments: isolated single crystals, individual equal-sized grains within a regular polycrystal, and individual variable sized grains within a polycrystal with grains and voids randomly located. We show that loading type plays a significant role. In strain-rate controlled conditions, voids in the hardest [111]-crystals grow the fastest in time, whereas in stress-controlled conditions, voids in the softest [100]-crystal grow the fastest in time. The analysis reveals that on average void growth is slower for the same starting orientation in the polycrystal than in the single crystal. We find that at the highest triaxiality tested that the correlation between crystal orientation and void growth rate in the polycrystal strengthens, drawing closer to that seen in the isolated single crystals. These results and model can help guide the microstructural design of polycrystalline materials with high strength and damage-tolerance in high-rate deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Residual elastic strain evolution due to thermal cycling of a ceramic-metal composite (WC-Cu) via high energy X-ray diffraction and analytical modeling

Residual stress, when superimposed with in-service loading, can significantly reduce the lifetime and performance of a component. Ceramic-metal composites are susceptible to residual stresses due to the thermal expansion mismatch of the ceramic and metallic phases. The WC-Cu composite explored in the present study provides a promising combination of thermal conductivity and strength properties, while exhibiting counterintuitive improvements in strength and ductility after thermal cycling. Further, this work quantifies the evolution of the residual elastic strains as a result of processing and cyclic thermal loading in a co-continuous WC-Cu composite through experimental high energy X-ray diffraction and kinetics-based modeling. Both analyses indicate that processing-induced residual tensile stress in the copper phase is relieved upon subsequent thermal cycling, with kinetics modeling revealing the cyclic-dependent nature of the active power-law creep mechanisms. The results indicate that, through stress relaxation, this material system maintains structural stability during thermal cycling. The illustrated kinetics of relaxation can inform general material processors and designers of ceramic-metal composites to minimize detrimental residual stress and improve performance of these material systems.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Kinetics and extinction of non-premixed cool and warm flames of dimethyl ether at elevated pressure

Here, the growing demand of clean and efficient propulsion and energy systems has sparked an interest in understanding low-temperature combustion at high pressure. Cool flame transition and extinction limits as well as oxygen concentration dependence at elevated pressures provide insights of the low-temperature and high-pressure fuel reactivity. A new experimental high-pressure counterflow burner platform was designed and developed to achieve the studies of high-pressure cool flames. Dimethyl ether (DME) was chosen to study its non-premixed cool flame in high-pressure counterflow burner at pressure up to 5 atm, perhaps for the first time. This paper investigates the effects of pressure on cool flame structure, extinction and transition limits, and oxygen concentration dependence as well as ozone assisted warm flames of DME in experiments and numerical simulations. The results show that the reignition transition from cool flame to hot flame occurs either with the decrease of the strain rate at a given fuel concentration and pressure or with the increase of fuel mole fraction or pressure at a given strain rate. Furthermore, it is shown that the higher pressure shifts the cool flame to higher strain rates and results in higher cool flame extinction strain rates. However, the existing kinetic model of DME fails in predicting the cool flame extinction limit at elevated pressures. Besides, the cool flame extinction limits are proportional to nth power of the oxygen concentration, [O 2 ] n , and the increase of pressure leads to stronger extinction limit dependence (larger n) on oxygen concentration. The present experiment and detailed kinetic analysis show clearly that increasing pressure promotes the low-temperature chemistry including the oxygen addition reactions. In addition, stable warm flame was first experimentally observed by using DME at elevated pressure with ozone sensitization.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2025

Doping Induced Magnetic and Electronic Phase Transitions in the Ferrimagnetic Half-Metallic Mn 4 Al 11 Compound

The future of spintronics and semiconductor applications demands materials with tailored electronic and magnetic properties. Here, this study uses density functional theory to investigate the electronic structure of the half-metallic compound Mn 4 Al 11 under uniaxial strain and in its Ge-substituted derivatives. Strain analysis shows that although the half-metallic band gap collapses under strain beyond −2%, the ferrimagnetic character remains stable. Ge substitution at six inequivalent Al sites in Mn 4 Al 11 results in varying degrees of metallicity and magnetic properties. Substitution at Al═ (000) induces a metal-to-insulator transition with an indirect semiconducting gap of 0.14 eV. Bonding and hybridization analyses reveal that local Mn–Al interactions due to Ge substitution significantly modify the local electronic structure, causing both electronic and magnetic phase transitions. This work highlights the effectiveness of substitutional doping in tuning half-metallicity and magnetic properties in inorganic solids, enabling the design of materials for future technological applications.

alloys↗
DOE OSTI2022

Microstructure-sensitive modeling of high temperature creep in grade-91 alloy

Predicting the effects of microstructure on high-temperature creep responses of steel components is critical to minimize the risks of failure and maximize economic viability in the energy sector. In this research, a recently developed advanced mechanistic constitutive model is employed to study the effect of microstructure on the creep responses and to rationalize experimentally reported variability in the performances of grade-91 alloy. Hundreds of experimental creep tests from the literature are used to assess the predictability of the model. The model proposed is shown to accurately predict the steady-state creep rates and also the less commonly considered, yet important, primary-to-secondary transients for a wide range of creep conditions. Further, the model is capable of extrapolating the creep response of grade 91 alloy even outside of the calibration regime. Using this model, the roles of initial microstructure described in terms of grain size, dislocation density, and precipitate content, on the creep responses are investigated. The effect of initial microstructure on the steady-state creep rates and creep-strain is found to vary with stress and temperature. Grain size plays a significant role in the low-stress creep, where the diffusional creep is dominant. On the other hand, the effects of dislocation densities and precipitate content are significant in the dislocation-plasticity-dominated high-stress and temperature regimes. Furthermore, by comparing model predictions against a large experimental creep database, it is found that variability in the creep responses can be rationalized on the basis of differences in the initial microstructure. Overall, this work provides a robust pathway for microstructure-aware engineering design, verification, and validation of metallic components for energy applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

BISON validation of FeCrAl cladding mechanical failure during simulated reactivity-initiated accident conditions*

Here, a reactivity-initiated accident (RIA) is a postulated design basis accident in light water reactors (LWRs) in which a rapid reactivity insertion induces a fission rate increase and a fuel pellet temperature rise. During RIA, the fuel pellet thermally expands and may cause pellet-cladding mechanical interaction (PCMI). Separate effects PCMI tests were performed on C26M FeCrAl cladding tube samples, introducing biaxial stress via a well understood modified burst test (MBT) system. A high-speed camera in the MBT system captured the projections, covering a 360° view of the cladding deformation and enabling a digital image correlation (DIC) method to quantify the surface strains with high fidelity. Representative hot zero-power RIA mechanical loading conditions were applied to the sample, and the test duration ranged from 20 to 500 ms at an average temperature of 573 K. BISON finite element–based fuel performance code modeling was performed against the high-fidelity DIC data produced from the MBTs. Validation calculations were conducted with 2D models and systematically compared with test data of the burst time, burst pressure, burst hoop strains, and hoop strain rates. Based on the behaviors from the separate effects test, BISON calculations satisfactorily predicted the cladding deformation behaviors. Sensitivity analysis was conducted to identify highly influential mechanical properties responsible for the cladding failure behavior during the MBT experiments. The results highlight the significance of the cladding's mechanical strength in governing cladding strain, followed by the significance of the mechanical interactions between the pellet and the cladding.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

High-temperature mechanical properties of a γ′-strengthened Co-based superalloy designed for additive manufacturing

GammaPrint®-700 is a recently developed high γ′ (∼70% volume fraction) CoNi-based superalloy designed to combine high-temperature mechanical performance with laser powder bed fusion processability. Room-temperature yield strength ranged from 610 to 658 MPa and increased to 661 MPa (longitudinal) and 730 MPa (transverse) at 760 °C. The creep behavior compared favorably to high-γ′ Ni-based superalloys manufactured via laser powder bed fusion such as Incoloy® 939 and Inconel® 738LC. In-situ neutron diffraction data measured during creep revealed that plastic deformation was largely localized to the γ phase at 760 °C, allowing the γ’ phase to elastically compensate and maintain creep strain resistance. Furthermore, at 900 °C, this load sharing behavior was weakened, contributing to accelerated creep rate and rupture.

Creep↗
DOE OSTI2025

A Combined Computational and Mathematical Analysis of Interconnect Fatigue Potential in Photovoltaic Modules

A finite element model of a 60-cell monocrystalline silicon glass-polymer photovoltaic module was simulated with ±1.0 kPa and ±2.4 kPa loads applied to the glass to calculate the deformation under load. Cell-to-cell displacements were used to approximate interconnect strain and stress. A mathematical fatigue cycle life relation was fitted to data for the interconnect material (copper), to generate a life prediction at each interconnect location based on the local stress means, reversal extents, and amplitudes. Interconnect stress was found to be significantly asymmetric about zero despite symmetric positive and negative module loads due to laminate thickness offsets about the neutral plane and the effects of module framing. Cycle life results indicated that interconnect fatigue failure was unlikely to occur over a 30-year lifetime of conservative wind and snow load cycles since the typical cell design feature of leaving some unconstrained length between the cell edge and first solder pad increases the effective gauge length and decreases the stress levels below the material endurance limit. Follow-up analyses found that 3.6 mm and 6.4 mm were the minimum unconstrained lengths required to survive the assumed lifetime of wind and snow cycles, respectively, confirming that typical industrial module constructions with 8–15 mm unconstrained lengths should survive conservatively. Notably, large magnitude, low-cycle snow loading was consistently the limiting factor requiring a longer unconstrained interconnect length. Finally, insights and workflows from this study inform module interconnection design limits for survival against mechanical fatigue in deployment environments.

14 SOLAR ENERGY↗
DOE OSTI2022

The role of lignin in the conversion of wheat straw to cellobionic acid by Neurospora crassa HL10

An engineered Neurospora crassa strain (HL10) naturally produces cellulases, cellobiose dehydrogenase (CDH), and heterologously expresses laccase. It can convert Avicel (cellulose) to cellobionic acid (cellobionate) without any enzyme addition at high yields. However, the addition of a catalytic amount of artificial redox mediators was required to achieve a high yield conversion. When a lignocellulosic substrate like wheat straw was used as the carbon source, it was found that adding exogenous artificial redox mediators did not improve cellobionate yield. We hypothesized that lignin and lignin degradation products were able to serve as redox mediators for the CDH-laccase conversion system. Experiments were designed to prove the hypothesis. When N. crassa HL10 was grown on Avicel, the addition of enzyme hydrolyzed lignin (EHL) can achieve a similar level of cellobionate production as with ABTS addition. The addition of EHL can increase the cellobionate production rate in the CDH-laccase bi-enzyme system using cellobiose as the substrate. The formation of lignin radicals, and the quenching of lignin radicals by reduced CDH, were verified by an electron paramagnetic resonance (EPR) experiment, providing further evidence that lignin radicals can serve as the electron acceptor of reduced CDH. Hence, lignocellulosic biomass is a self-sufficient substrate for the production of cellobionate. The conversion of the lignocellulosic substrate to cellobionate using N. crassa HL10 can be achieved without any exogenous enzyme addition or redox mediator addition.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Deformation behavior of metallic glass composites and plasticity accommodation at microstructural length-scales

Bulk metallic glass matrix composites represent a unique microstructural design strategy for overcoming the strength/ductility trade-off in structural alloys. Site-specific mechanical behavior of a Ti-based bulk metallic glass composite was evaluated at microstructural length-scale. The micro-pillars on the amorphous matrix showed on average a yield point of 1.9 GPa followed by serrated plastic deformation characteristic of shear banding. In contrast, micro-pillars on the crystalline dendritic phase showed a much lower yield strength of 0.72 GPa on average for the four different crystallographic orientations chosen, smooth plastic flow with no recognizable load burst, and stable strain-hardening after yield point. A number of micro-pillars were made at the interface between the glassy matrix and the crystalline dendrite. The mixed micro-pillars showed homogeneous deformation and greater plasticity which was attributed to their smaller stored elastic energy. Shear bands initiated in the amorphous matrix were arrested by the crystalline dendrite, which accommodated plasticity through slip bands and dislocations pile-ups. The interface remained intact after plastic deformation, with no observable signs of devitrification in the amorphous phase.

Bulk metallic glass matrix composite, Micro-pillar↗