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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Helium-bubble-enhanced disordering of intermetallic phase under irradiation

Understanding and controlling phase transformations in metals and alloys under irradiation is vital to the design of irradiation-tolerant materials. The L1 2 -ordered intermetallic phase in nickel-based superalloys provides superior high-temperature mechanical properties and corrosion resistance. Here, we studied the order-disorder transformation kinetics of an L1 2 -structured gamma-prime phase in nickel-based superalloy Rene N4 under krypton ion irradiation and the effect of pre-implanted helium gas bubbles on the kinetics of phase transformation. Furthermore, the presence of pre-implanted helium gas bubbles significantly enhances the order-disorder transformation of L1 2 -structured gamma-prime phase under irradiation at 300 °C. The evolution of pre-implanted helium gas bubbles under irradiation implies that helium gas bubbles could effectively trap irradiation-induced vacancies and impede the reordering process of anti-site defects in gamma-prime phase.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Controlling reversible phase transitions in rare-earth nickelates for novel memory devices

Resistive switching in correlated complex oxides is lucrative for emerging applications in neuromorphic computing, and densely scaled non-volatile memory. Electrical conductance of such complex oxides can be controllable switched across multiple orders of magnitude by either (a) electroforming a conduction channel (e.g., in tungsten oxide), or (b) inducing Mott-Hubbard transition (e.g., in rare-earth nickelates)– both via controlled migration of defects (such as oxygen vacancies) under applied bias. Nevertheless, the promise of such defect-driven electronic transitions are far from realized due to a lack of fundamental understanding of the atomic-scale processes that underlie migration and spatiotemporal evolution of oxygen vacancies over nano-to-mesoscopic length/timescales under applied electric field. In this project, we employ a synergistic integration of density functional theory (DFT) calculations, ab initio/classical molecular dynamics (AIMD/CMD) simulations, machine learning (ML), precision synthesis, and multi-modal X-ray imaging experiments to address this knowledge gap. Such an integrated approach offers to elucidate the correlations between subtle structural distortion and oxidation states; treat localized charge carriers; describe defect/ion transport in the presence of electric field; and, in turn, greatly advance the current understanding of microstructural evolution in complex oxides under applied bias. The fundamental knowledge gained from this work will enable precise control over hierarchical defect structures and unravel new routes to manipulate resistance states in complex oxides. This, in turn, will accelerate design of novel devices with desired set of neural functionalities, and high-speed densely-scaled resistive random access memory technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Experimental and modeling studies of PR and ND oxalate solubility to high ionic strengths: Insight into actinide(III) oxalates

Actinide oxalates are chemical compounds important to nuclear industry, ranging from actinide separation in waste reprocessing, to production of specialty actinides, and to disposal of high level nuclear waste (HLW) and spent nuclear fuel (SNF). In this study, the solubility constants for Pr 2 (C 2 O 4 ) 3 •10H 2 O and Nd 2 (C 2 O 4 ) 3 •10H 2 O by performing solubility experiments in HNO 3 and mixtures of HNO 3 and H 2 C 2 O 4 at 23.0 ± 0.2 °C have been determined. The targeted starting materials, Pr 2 (C 2 O 4 ) 3 •10H 2 O and Nd 2 (C 2 O 4 ) 3 •10H 2 O, were successfully synthesized at room temperature using PrCl 3 , NdCl 3 and oxalic acid as the source metrials. Then, we utilized the targeted solubility-controlling phases to conduct solubility measurements. There was no phase change over the entire periods of experiments, demonstrating that Pr 2 (C 2 O 4 ) 3 •10H 2 O and Nd 2 (C 2 O 4 ) 3 •10H 2 O were the solubility-controlling phases in our respective experiments. Based on our experimental data, we have developed a thermodynamic model for Pr 2 (C 2 O 4 ) 3 •10H 2 O and Nd 2 (C 2 O 4 ) 3 •10H 2 O in the mixtures of HNO 3 and H 2 C 2 O 4 to high ionic strengths. The model for Pr 2 (C 2 O 4 ) 3 •10H 2 O reproduces well the reported experimental data for Pu 2 (C 2 O 4 ) 3 •10H 2 O, which are not utilized for the model development, demonstrating that Pr(III) is an excellent analog for Pu(III). Similarly, the model for Nd 2 (C 2 O 4 ) 3 •10H 2 O reproduces the solubility of Am 2 (C 2 O 4 ) 3 •10H 2 O and Cm 2 (C 2 O 4 ) 3 •10H 2 O. The Pitzer model was used for the calculation of activity coefficients. Based on the published, well established model for dissociation constants for oxalic acid and stability constants for actinide-oxalate complexes [i.e., AmC 2 O 4 + , and Am(C 2 O 4 ) 2 - ] to high ionic strengths, we have obtained the solubility constants (log 10 K 0 ) for the following reactions at 25 °C, Pr 2 (C 2 O 4 ) 3 •10H 2 O ⇌ 2Pr 3+ + 3C 2 O 4 2- + 10H 2 O(l). Nd 2 (C 2 O 4 ) 3 •10H 2 O ⇌ 2Nd 3+ + 3C 2 O 4 2- + 10H 2 O(l). to be -30.82 ± 0.30 (2σ), and - 31.14 ± 0.35 (2σ), respectively. These values for can be directly applied to Pu 2 (C 2 O 4 ) 3 •10H 2 O, Am 2 (C 2 O 4 ) 3 •10H 2 O and Cm 2 (C 2 O 4 ) 3 •10H 2 O. The model established for actinide oxalates by this study provides the needed knowledge with regard to solubilities of actinide/REE oxalates at various ionic strengths, and is expected to find applications in many fields, including the geological disposal of nuclear waste and the mobility of REE under the surface conditions, as Pr 2 (C 2 O 4 ) 3 •10H 2 O and Nd 2 (C 2 O 4 ) 3 •10H 2 O can be regarded as the pure Pr and Nd end-members of deveroite, a recently discovered natural REE oxalate with the following stoichiometry, (Ce 1.01 Nd 0.33 La 0.32 Pr 0.11 Y 0.11 Sm 0.01 Pb 0.04 U 0.03 Th 0.01 Ca 0.04 ) 2.01 (C 2 O 4 ) 2.99 •9.99H 2 O. Regarding its importance in the geological disposal of nuclear waste, Am 2 (C 2 O 4 ) 3 •10H 2 O/Pu 2 (C 2 O 4 ) 3 •10H 2 O/Cm 2 (C 2 O 4 ) 3 •10H 2 O can be the source-term phase for actinides, as demonstrated by the instance in the disposal in clay/shale formations. This is exemplified by the stability of Am 2 (C 2 O 4 ) 3 •10H 2 O in comparison with Am(OH) 3 (am), Am(OH) 3 (s) and AmCO 3 (OH)(s) under the relevant geological repository conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Technology Enablers for Advanced Gasoline Compression Ignition Engines

To meet current emission regulations and increasingly demanding global fleet CO2 standards on fuel economy and future trends towards life cycle GHG emissions, advanced combustion engines remain significant in the passenger vehicle sector to achieve high efficiency and low emissions over the full operating range. Lean burn gasoline compression ignition (GCI) technology has shown to have the most potential in reaching these goals, although it faces challenges in the operating range. In this study, an advanced GCI engine is considered with the capability to operate under two combustion modes, namely low temperature combustion (LTC) and GCI. They are enabled with the use of two Hyundai in-house developed technologies; an advanced valve control mechanism known as continuously variable valve duration (CVVD) and a high-pressure gasoline injection system. At low load, the engine utilizes dual CVVD and dual CVVT (continuously variable valve timing) mechanisms for both intake and exhaust valvetrains to enable NVO (negative valve overlap) to trap hot residuals. The hot residuals enable low load auto-ignition, and the phasing control of that auto-ignition is achieved by varying the degrees of NVO, and in turn, the amount of hot residuals. This is done in real time with respect to the changes in engine loads or operating conditions, significantly improving cylinder-phasing control in LTC mode, and subsequently is able to realize a fuel economy gain and reduced emission benefits. Early direct injection during NVO or intake stroke is used to form homogenous or quasi-homogenous air-fuel mixture for LTC. At mid to high loads, late direct injection of gasoline or GCI mode is employed to take advantage of the high volatility and high resistance to auto-ignition of gasoline fuel, so that diesel-engine like high combustion efficiency can be achieved with lower soot emissions for the same NOx level as diesel combustion. In this paper, the key control and fueling technologies that enable this multiple mode combustion are introduced, and the resultant analysis on engine test and CFD simulation at LTC and GCI operating conditions are presented in detail.

Gasoline compression ignition, low temperature com↗
DOE OSTI2025

Tailoring the Intermediate Phase to Control Formation of γ‑CsPbI3 Films

Controlling the crystallization pathway of inorganic CsPbI3 perovskite is essential for achieving high efficiency and stability in optoelectronic devices. Here, we report a solvent-engineering strategy that combines an antisolvent process with vacuum treatment (AVT) to modulate evaporation dynamics of the precursor, guiding the formation of highly oriented (CH3)2NH2PbI3 (DMAPbI3) and Cs4PbI6 intermediate phases. Synchrotron and in situ analyses revealed correlations between intermediate orientation and γ-CsPbI3 crystallinity. This directional crystallization pathway promotes vertical alignment and grain enlargement in γ-CsPbI3 films, resulting in fewer voids, lower defect densities, and reduced tensile strain. Photovoltaic devices based on AVT-processed films achieved a power conversion efficiency of 18.47% with a fill factor of 83.14% and retained 101.9% of their initial efficiency after 526 h without encapsulation. This study first reports that the quality of DMAPbI3 and Cs4PbI6 intermediates, controlled by combination of antisolvent and vacuum treatment, plays a crucial role in achieving high-quality γ-CsPbI3 films.

Yoon, Geon Woo↗
DOE OSTI2026

Automated and High-Throughput Phase Separation Control for Supramolecular Polymer Blends Enabled by Machine Learning

Supramolecular polymer blends (SPBs) offer tunable morphologies that dictate their macroscopic properties, yet their rational design is limited by the absence of predictive structure−morphology models. Here, we introduce a data-driven highthroughput workflow that integrates modular polymer synthesis, robotic formulation, automated morphology characterization, and machine learning (ML) for accelerated SPB discovery. Using a plug-and-play synthetic strategy, 33 hydrogen-bonding endfunctional homopolymers were prepared and orthogonally combined to generate 260 SPBs in 1 day. A fully automated atomic force microscopy (AFM) pipeline enabled systematic imaging, producing 2340 morphology data sets with minimal human intervention. Domain spacings were extracted through complementary imageprocessing methods and used to train ML models. A support vector regression (SVR) model accurately predicted target phase-separation sizes (50, 100, and 150 nm), which were experimentally validated. This work demonstrates the power of coupling high-throughput experimentation with ML to accelerate morphology discovery and provides one of the first large-scale experimental data sets for supramolecular polymer systems.

ML-guided polymer design↗
DOE OSTI2026

Kinetic control of phase evolution and defect-mediated recombination in AACVD-grown copper antimony sulphide thin films

Copper antimony sulphide (CAS) is a multinary chalcogenide semiconductor in which small deviations from stoichiometry can drive phase competition and strong defect-mediated modulation of optoelectronic properties. However, the systematic roles of copper precursor fraction and deposition time in governing phase evolution, off-stoichiometry, and recombination dynamics in aerosol-assisted chemical vapour deposition (AACVD)-grown undoped CAS thin films remain insufficiently understood. In this work, undoped CAS thin films were deposited by AACVD using Cu(dedtc)2 and Sb(dedtc)3 single-source precursors at 550 °C and a carrier gas flow rate of 150 sccm, while the Cu(dedtc)2 mole fraction (x = 0.15 – 0.55) and deposition time (1 – 2 hours) were systematically varied to probe how growth kinetics influence phase composition, microstructure, and defect-mediated optical properties without post-deposition annealing or extrinsic doping. Increasing copper precursor content drives phase evolution toward tetrahedrite-dominant CAS films at intermediate Cu(dedtc)2 mole fractions, with the film deposited at x = 0.35 exhibiting the strongest tetrahedrite character within the parameter space examined. The films are also copper-rich, antimony-poor, and sulphur-deficient, consistent with off-stoichiometric growth and intrinsic defect formation, plausibly including copper interstitials, Cu-on-Sb antisites, and sulphur vacancies. These growth-dependent compositional deviations are accompanied by tunable indirect optical bandgaps of approximately 1.60 – 2.18 eV and weak visible photoluminescence governed by defect-mediated recombination. Time-resolved photoluminescence reveals bi-exponential decay behaviour with lifetimes of approximately 0.1 – 3.6 ns, with emission dominated by slower donor–acceptor pair recombination and a smaller contribution from faster trap-assisted pathways. Collectively, these results establish an explicit kinetic process–structure–defect–property relationship for AACVD-grown CAS thin films and provide a growth–structure–property framework relevant to future optimization of CAS-based optoelectronic and energy materials.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Coupled Chemical and Mechanical Control of Phase Stability in Lanthanide-Substituted BiVO 4

Doping is widely used to enhance the photoelectrochemical performance of BiVO 4 , yet solubility limits and polymorphic stability constrain compositional tuning. Here, in this study, the role of trivalent cation substitution (Ln = La, Nd, Dy, Ho, Y) on pressure-induced phase transformations in Bi 1–x Ln x VO 4 (x ≤ 0.5) is described. Powder X-ray and neutron diffraction reveal that increasing Ln content stabilizes the tetragonal zircon-type polymorph under ambient conditions, while applied pressures of up to ∼5 GPa promote conversion to the monoclinic fergusonite-type polymorph. In-situ neutron diffraction on Bi 0.8 La 0.2 VO 4 shows a reversible monoclinic to tetragonal transition near 2–3 GPa with a bulk modulus of 147 GPa. The extent of conversion depends strongly on dopant identity, concentration, and synthetic route, with mixed-phase solid-state samples converting more efficiently than phase-pure coprecipitated materials. These results demonstrate pressure as a viable pathway to access metastable, doped BiVO 4 compositions beyond conventional solubility limits.

Sypkes, Kathryn I. [University of Sydney, NSW (Aus↗
DOE OSTI2020

Controlling Surface Phase Transition and Chemical Reactivity of O3-Layered Metal Oxide Cathodes for High-Performance Na-Ion Batteries

O3-layered metal oxides are promising cathode materials for high-energy Na-ion batteries (SIBs); however, they suffer from fast capacity fade. In this work, we develop a high-performance O3-NaNi 0.68 Mn 0.22 Co 0.10 O 2 cathode for SIBs toward practical applications by suppressing the formation of a rock salt layer at the cathode surface with an advanced electrolyte. The cathode can deliver a high specific capacity of ~196 mAh g –1 and demonstrates >80% capacity retention over 1000 cycles. NaNi 0.68 Mn 0.22 Co 0.10 O 2 –hard carbon full-cells with practical loading (>2.5 mAh cm –2 ) and lean electrolyte (~40 μL) demonstrate ~82% capacity retention after 450 cycles. A 60 mAh single-layer pouch cell has also been fabricated and demonstrated stable performance. This work represents a significant leap in SIB development and brings new insights to the development of advanced layered metal oxide cathodes for alkaline-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2021

Exploring the potential benefits of high-efficiency dual-fuel combustion on a heavy-duty multi-cylinder engine for SuperTruck I

In support of the Daimler SuperTruck I team’s 55% brake thermal efficiency (BTE) pathway goal, researchers at Oak Ridge National Laboratory performed an experimental investigation of the potential efficiency and emissions benefits of dual-fuel advanced combustion approaches on a modified heavy-duty 15-L Detroit™ DD15 engine. For this work, a natural gas port fuel injection system with an independent injection control for each cylinder was added to the DD15 engine. For the dual-fuel strategies investigated, 65%–90% of the total fuel energy was supplied through the added port fuel injection natural gas (NG) fueling system. The remaining fuel energy was supplied by one or more direct injections of diesel fuel using the production high pressure diesel fueling system. The production DD15 air handling system and combustion geometry were unmodified for this study. Efficiency and emissions with dual-fuel strategies including both low temperature combustion (LTC) and non-LTC approaches such as dual fuel direct-injection were investigated along with control authority over combustion phasing. Parametric studies of dual-fuel NG/diesel advanced combustion were conducted in order to experimentally investigate the potential of high-efficiency, dual-fuel combustion strategies to improve BTE in a multi-cylinder engine, understand the potential reductions in engine-out emissions, and characterize the range of combustion phasing controllability. Characterization of mode transitions from mixing-controlled diesel pilot ignition to kinetically controlled ignition is presented. Key findings from this study included a reproducible demonstration of BTE approaching 48% at up to a 13-bar brake mean effective pressure with significant reductions in engine-out NOx and soot emissions. Additional results from investigating load transients in dual-fuel mode and initial characterization of particle size distribution during dual-fuel operation are presented.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

Mechanical suppression of invasive Northern Pike in Box Canyon Reservoir, Washington

Abstract Objective Northern Pike Esox lucius recently invaded Box Canyon Reservoir, Washington, expanding to over 10,000 individuals by 2011. To limit further impacts, a significant reduction in population abundance was required. Project objectives were to reduce relative abundance (catch per unit effort [CPUE]) to less than 1.7 Northern Pike/net (87% reduction) in the core area and to less than 0.5 Northern Pike/net in the northern reservoir section within 3 years and then maintain those abundance targets thereafter. Methods Using gill nets, we conducted intensive annual (2012–2018) suppression each spring, focusing on spawning aggregations in shallow (<2-m), flooded habitats. To evaluate CPUE, a standardized spring pike index netting (SPIN) survey was conducted annually in May and compared to suppression netting CPUE. Result In total, 17,464 Northern Pike were removed in 4868 net sets, with 92.9% captured in the first 3 years, limiting future recruitment. Mean SPIN CPUE in the core area declined from a presuppression (2011) high of 13.2 Northern Pike/net to less than 1.0 Northern Pike/net by 2014. Effort was reduced by up to 80% as the project transitioned from the initial suppression phase (2012–2014) to a control phase (2015–2018), which explored the minimum effort required to maintain abundance targets. A significant rebound in CPUE occurred from 2017 to 2018, indicating that over 267 net sets annually may be required for long-term control. Although the mean CPUE (±95% confidence interval) increased slightly in 2018 (0.6 ± 0.5 Northern Pike/net), the target abundance in the core area was achieved annually from 2013 to 2018. Changes in suppression CPUE reflected those observed in SPIN surveys, further validating the survey and corroborating abundance trends. Conclusion Results demonstrate that the suppression of Northern Pike in large, complex waters is feasible but requires a substantial long-term commitment. We expect the suppression of this invasive species to become standard practice outside of its native range. The methodology and equipment described here could be applied directly or modified by others to suppress Northern Pike.

Bean, Nicholas J.↗
DOE OSTI2021

Control of dual phase tuners

Techniques that facilitate control of dual phase tuners are provided. In one example, a system includes a first phase tuner and a second phase tuner. The first phase tuner is driven to a first phase bias that is different than a desired phase bias for an interferometer. The second phase tuner is driven to a second phase bias. A combination of the first phase bias and the second phase bias corresponds to the desired phase bias.

Lee, Benjamin Giles↗