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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Tools for genetic engineering and gene expression control in Novosphingobium aromaticivorans and Rhodobacter sphaeroides

ABSTRACT Alphaproteobacteria have a variety of cellular and metabolic features that provide important insights into biological systems and enable biotechnologies. For example, some species are capable of converting plant biomass into valuable biofuels and bioproducts that have the potential to contribute to the sustainable bioeconomy. Among the Alphaproteobacteria, Novosphingobium aromaticivorans , Rhodobacter sphaeroides , and Zymomonas mobilis show promise as organisms that can be engineered to convert extracted plant lignin or sugars into bioproducts and biofuels. Genetic manipulation of these bacteria is needed to introduce engineered pathways and modulate expression of native genes with the goal of enhancing bioproduct output. Although recent work has expanded the genetic toolkit for Z. mobilis , N. aromaticivorans and R. sphaeroides still need facile, reliable approaches to deliver genetic payloads to the genome and to control gene expression. Here, we expand the platform of genetic tools for N. aromaticivorans and R. sphaeroides to address these issues. We demonstrate that Tn 7 transposition is an effective approach for introducing engineered DNA into the chromosome of N. aromaticivorans and R. sphaeroides . We screen a synthetic promoter library to identify isopropyl β-D-1-thiogalactopyranoside-inducible promoters with regulated activity in both organisms (up to ~15-fold induction in N. aromaticivorans and ~5-fold induction in R. sphaeroides ). Combining Tn 7 integration with promoters from our library, we establish CRISPR (Clustered Regularly Interspaced Short Palindromic Repeats) interference systems for N. aromaticivorans and R. sphaeroides (up to ~10-fold knockdown in N. aromaticivorans and R. sphaeroides ) that can target essential genes and modulate engineered pathways. We anticipate that these systems will greatly facilitate both genetic engineering and gene function discovery efforts in these species and other Alphaproteobacteria. IMPORTANCE It is important to increase our understanding of the microbial world to improve health, agriculture, the environment, and biotechnology. For example, building a sustainable bioeconomy depends on the efficient conversion of plant material to valuable biofuels and bioproducts by microbes. One limitation in this conversion process is that microbes with otherwise promising properties for conversion are challenging to genetically engineer. Here we report genetic tools for Novosphingobium aromaticivorans and Rhodobacter sphaeroides that add to the burgeoning set of tools available for genome engineering and gene expression in Alphaproteobacteria. Our approaches allow straightforward insertion of engineered pathways into the N. aromaticivorans or R. sphaeroides genome and control of gene expression by inducing genes with synthetic promoters or repressing genes using CRISPR interference. These tools can be used in future work to gain additional insight into these and other Alphaproteobacteria and to aid in optimizing yield of biofuels and bioproducts.

Hall, Ashley N.↗
DOE OSTI2026

Spin Texture Control and Magnetic Gap Engineering in a Ferromagnetic Insulator–Topological Insulator Sandwiched Heterostructure

Quantum materials that combine magnetism with topological order are emerging as key platforms for next-generation spintronics and low-energy electronics. They enable the realization of emergent quantum phenomena, such as the quantum anomalous Hall effect and axion insulator states. The ferromagnetic insulator (FMI)/topological insulator (TI)/FMI sandwich structure of a single-septuple layer (1SL) MnBi 2 Te 4 /four-quintuple layer (4QL) Bi 2 Te 3 /1SL MnBi 2 Te 4 holds great potential to achieve such desirable quantum phenomena at an elevated temperature, owing to its large Dirac point band gap and high Curie temperature. Here, for this work, spin- and angle-resolved photoemission spectroscopy (spin-ARPES) is employed to directly verify that the band gap arises from broken time-reversal symmetry via proximity-driven magnetization. This study demonstrates direct control of the spin state via external magnetic fields and unambiguously confirms the exchange interaction as the gap-opening mechanism. The robust magnetic gap and controllable spin texture make this heterostructure a suitable candidate for spintronic applications and magnetic topological quantum phases.

exchange gap↗
DOE OSTI2025

An integrated photonic engine for programmable atomic control

Abstract Solutions for scalable, high-performance optical control are important for the development of scaled atom-based quantum technologies. Modulation of many individual optical beams is central to applying arbitrary gate and control sequences on arrays of atoms or atom-like systems. At telecom wavelengths, miniaturization of optical components via photonic integration has pushed the scale and performance of classical and quantum optics far beyond the limitations of bulk devices. However, material platforms for high-speed telecom integrated photonics lack transparency at the short wavelengths required by leading atomic systems. Here, we propose and implement a scalable and reconfigurable photonic control architecture using integrated, visible-light modulators based on thin-film lithium niobate. We combine this system with techniques in free-space optics and holography to demonstrate multi-channel, gigahertz-rate visible beamshaping. When applied to silicon-vacancy artificial atoms, our system enables the spatial and spectral addressing of a dynamically-selectable set of these stochastically-positioned point emitters.

Science & Technology - Other Topics↗
DOE OSTI2026

Engineering Against Digital Risk in CIP Applications: Cyber-Informed Engineering Use Cases

Cyber-Informed Engineering (CIE) addresses the reality that cyber attacks on engineered systems can have consequences far beyond data loss or disruption of digital networks. When control systems are compromised, safety, reliability, and performance of the physical process itself may be threatened. This presentation discusses engineered controls of 7 categories and the CIE database of controls that provides clear examples and guidance for defining and applying engineered controls in CIE. It explains what engineered controls are, how they differ from information security measures, and how they are integrated into system design.

99 - GENERAL AND MISCELLANEOUS↗
DOE OSTI2026

Synthetic Biology of Plants and Microbes for Agriculture, Environment, and Future Applications

Agriculture is under pressure to provide food for a growing population and the feedstock required to drive the bioeconomy. Methods to breed and genetically modify plants are inadequate to keep pace. When engineering crops, traits are painstakingly introduced into plants one-at-a-time, combine unpredictably, and are continuously expressed. Synthetic biology is changing these paradigms with new genome construction tools, computer aided design (CAD), and artificial intelligence (AI). “Smart plants” contain circuits that respond to environmental change, alter morphology, or respond to threats. Further, the plant and associated microbes (fungi, bacteria, archaea) are now being viewed by genetic engineers as a holistic system. Historically, plant health has been enhanced by many natural and laboratory-evolved soil microbes marketed to enhance growth, provide nutrients, or confer pest/stress resistance. Synthetic biology has expanded the number of species that can be engineered, increased the complexity of engineered functions, controlled environmental release, and assembled stable consortia. New CAD tools will manage genetic engineering projects spanning multiple plant genomes (nucleus, chloroplast, mitochondrion) and the thousands of genomes of associated bacteria/fungi. Here, this review covers advanced genetic engineering techniques to drive the next agricultural revolution, as well as push plant engineering into new realms for manufacturing, infrastructure, sensing, and remediation.

Clauer, Phillip [Massachusetts Inst. of Technology↗
DOE OSTI2025

Mitigation documentation for the removal of hazardous materials from the engine installation vehicle and manned control car area 25, Nevada national security site, NYE county, Nevada

The purpose of this letter report is to document the mitigation of adverse effects of a proposed undertaking that would remove hazardous materials from the Engine Installation Vehicle (EIV) in Area 25 of the Nevada National Security Site (NNNSS) in compliance with Section 106 of the National Historic Preservation Act (NHPA) and the terms of the 2024 Programmatic Agreement among the U.S. Department of Energy and the Nevada State Historic Preservation Officer and the Advisory Council on Historic Preservation Concerning the Protection of Historic Properties on the Nevada National Security Site, Nye County, Nevada, hereafter referred to as the NNSS PA. The EIV (State Historic Preservation Office [SHPO] Resource No. S3057) has been determined individually eligible for listing in the National Register of Historic Places (NRHP) under Criteria A and C and as a contributing element to the Nuclear Rocket Development Station (NRDS) Historic District, which is eligible for the NRHP under all four Significance Criteria (Reno et al. 2023; Reed 2024).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Design and Demonstration of a NH3-Fueled Two-Stroke Uniflow Engine for Greenhouse Gas Reduction

The maritime shipping industry is growing increasingly interested in both low and non-carbon-containing fuels to meet future greenhouse gas emission targets. Specifically of interest is ammonia, as it has a relatively high volumetric energy density compared to other future fuels, such as hydrogen, making it more economical to transport. The robust engine architecture of low-speed two-stroke marine engines makes them an ideal candidate for ammonia fuel, overcoming many of the issues surrounding its poor ignitability and low flame speed. If emissions and fueling system challenges can be addressed, retrofits of current low-speed two-stroke dual-fuel engines represent a viable pathway for bringing ammonia engines to market. This study explores these technical hurdles by describing the design, analysis, and experimental validation of a single cylinder research engine converted to operate on ammonia fuel. The engine is a reduced-scale uniflow two-stroke marine engine with two previous hardware configurations available – diesel and high-pressure CNG dual-fuel. A concept study was used to evaluate possible ammonia-fueled engine architectures and the associated tradeoffs and design considerations. With the chosen architecture, low-pressure dual fuel, 1D and 3D analysis tools were used to inform hardware selection and to determine hardware configurations which minimized ammonia-slip. In addition to these considerations the hardware and engine configuration were designed to provide a versatile and robust testing platform. This includes options to test both gaseous and liquid ammonia injection, as well as a wide range of performance parameters such as AFR, swirl, valve timing, SOI, and many others. Design constraints imposed by the existing engine hardware necessitated an iterative loop between design and analysis toolsets, ultimately converging on a final design for the ammonia-conversion hardware. The engine was rebuilt with the new hardware and evaluated in an engine test cell. A new control strategy developed and flashed onto a prototyping electronic control unit allowed for full control over all engine parameters. An initial calibration was developed, providing test data for validation of the engine 1D and 3D models. The impact of the design choices on engine operability and the ability to meet program targets is discussed as well as opportunities for further optimization of the ammonia-conversion hardware, informed by the validated models.

Kaul, Brian [ORNL] (ORCID:0000000184813620)↗
DOE OSTI2026

Purcell enhancement of directional edge photocurrent in a van der Waals self-cavity

Cavities provide a means to manipulate the optical and electronic responses of quantum materials by selectively enhancing light-matter interaction at specific frequencies and momenta. While cavities typically involve external structures, exfoliated flakes of van der Waals (vdW) materials can form intrinsic self-cavities due to their small finite dimensions, confining electromagnetic fields into plasmonic cavity modes, characterized by standing-wave current distributions. While cavity-enhanced phenomena are well-studied at optical frequencies, the impact of self-cavities on nonlinear electronic responses—such as directional photocurrent—remains largely unexplored, particularly in the terahertz regime, critical for emerging ultrafast optoelectronic technologies. Here, we report a self-cavity-induced Purcell enhancement of directional photocurrents in the vdW semimetal WTe 2 . Using ultrafast optoelectronic circuitry, we measured coherent near-field THz emission resulting from nonlinear photocurrents excited at the sample edges. We observed enhanced emission at finite frequencies, tunable via excitation fluence and sample geometry, which we attribute to plasmonic interference effects controlled by the cavity boundaries. We developed an analytical theory that captures the cavity resonance conditions and spectral response across multiple devices. Our findings establish WTe 2 as a bias-free, geometry-tunable THz emitter and demonstrate the potential of self-cavity engineering for controlling nonlinear, nonequilibrium dynamics in quantum materials.

condensed-matter physics↗
DOE OSTI2024

Machine learning-guided discovery of gas evolving electrode bubble inactivation

The adverse effects of electrochemical bubbles on the performance of gas-evolving electrodes are well known, but studies on the degree of adhered bubble-caused inactivation, and how inactivation changes during bubble evolution are limited. We study electrode inactivation caused by oxygen evolution while using surface engineering to control bubble formation. We find that the inactivation of the entire projected area, as is currently believed, is a poor approximation which leads to non-physical results. Using a machine learning-based image-based bubble detection method to analyze large quantities of experimental data, we show that bubble impacts are small for surface engineered electrodes which promote high bubble projected areas while maintaining low direct bubble contact. We thus propose a simple methodology for more accurately estimating the true extent of bubble inactivation, which is closer to the area which is directly in contact with the bubbles.

Lake, Jack R.↗
DOE OSTI2025

Two-frequency RF fields induced multipactor in coaxial transmission lines

This study presents a comprehensive investigation of two-surface multipactor discharge in coaxial transmission lines under two-frequency radio frequency (RF) excitation using one-dimensional Monte Carlo simulations validated against three-dimensional particle-in-cell simulations and experimental data. The results show that introducing a second carrier mode can suppress multipactor by reshaping and shrinking the susceptibility region, with the extent and location of suppression strongly dependent on the device's aspect ratio and the relative phase of the second carrier mode. Distinct suppression patterns are observed across different fd regimes, while in some cases, susceptibility expansion also occurs under two-frequency operation. A key outcome is the identification and delineation of pure and mixed multipactor modes in coaxial geometry, where analytical mode boundaries are not readily available. Unlike planar geometries, pure-mode regions in coaxial systems overlap with mixed-mode domains, complicating mode identification. Additionally, image charge forces are found to have negligible influence on susceptibility thresholds but strongly affect electron growth rates. These findings offer valuable insights into the use of waveform engineering for controlling multipactor in high-power RF systems.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Rapid Commissioning of Large Machine Tools Using Finite Element-Based Correction of Geometric Errors

Large computer numerical control (CNC) machine tools derive their stiffness from monolithic cast iron bases or weldments that are sometimes integral to machine motion systems like box ways or guideways. However, the sheer size of castings and even floor flatness deviations result in dimensional errors in these systems, which manifest as machine motion errors. Typical geometric alignment processes rely on an iterative approach, where measurements are taken to assess alignment (straightness, squareness, and parallelism), followed by adjustment of the machine supports (fixators or leveling pads), which can take weeks even for an experienced operator. Conversely, a novel method is proposed to shorten the correction time by eliminating the trial-and-error process in favor of a more deterministic approach guided by a finite element (FE) method. A feasibility study is conducted on a CNC polymer hybrid machine, with a steel weldment frame, supported by six leveling pads. An FE model of the frame is utilized to obtain recommended leveling pad adjustments, based on measurement of machine errors taken using a laser tracker. After a single adjustment cycle, measurements reveal that geometric errors of the machine tool are reduced from 2.22 mm of flatness deviation to 0.32 mm, achieving an 85.6% reduction. Furthermore, the entire process including measurement, adjustment, and assessment is completed in just 6 h by two operators who are not professional service engineers. In conclusion, this methodology demonstrates feasibility for scaling up, especially to large, high-precision CNC machine tools with bases mounted by fixators, offering the capability for bidirectional adjustment.

42 ENGINEERING↗
DOE OSTI2024

Spin-Controllable Dynamics in Defect-Engineered Carbon Nanotubes as Single Photon Emitters: Data-Driven Modeling and Computations

Quantum technologies, such as quantum computing and sensing, require efficient single-photon emission (SPE) sources that operate at room temperature in telecom wavelengths. While several materials can serve as SPE sources, no single platform meets all the criteria for efficiency, ambient operation, and scalability. Single-walled carbon nanotubes (SWCNTs) with covalently attached molecules offer a promising solution. Their SPE can be easily tuned via modifications of the SWCNT's diameter, chirality, and bonded molecules, enabling emission across near-IR to telecom wavelengths at ambient conditions. However, to fully realize the potential of SWCNTs and unlock their quantum capabilities, a deeper understanding of how structural defects from molecular adducts affect their emission and competing photoexcited processes is essential. To address this gap in our knowledge, this project combined quantum chemistry calculations with data-driven methods of cheminformatics (QSAR) and machine learning (ML). The developed computational approaches have provided several design strategies for covalent functionalization of SWCNTs to improve their optical response. The collaboration with Los Alamos National Lab (LANL) enabled direct comparison of computational and experimental data, facilitating method validation. This partnership was enhanced through access to LANL's Center for Integrated Nanotechnologies (CINT) utilizing User Facility Program and summer internships, which provided three NDSU graduate students with hands-on experience at LANL. The outcomes of this project included (1) Advancing the current stage of computational methods in accurate modeling of non-adiabatic spin-dependent photoexcited dynamics and its applicability to nanosystems consisting of thousands of atoms, realized as open-access codes linked to existing DFT-based software; (2) Establishing the relationship between the structure of adducts and SWCNTs and intrinsic excitonic and spin properties of defect states for guiding novel synthetic strategies and experimental probes of chemically functionalized SWCNTs as near-IR emitting materials; (3) Generating virtual libraries of hypothetical functionalized SWCNTs for virtual screening of their chemical structures and optical properties, leveraging new functionalities of SWCNTs; (4) Offering a unique experience for NDSU graduate students that prepared them for future scientific careers related to materials modeling and big data processing. These results were summarized in 12 published journal papers and 3 recently submitted papers. One of a key finding is that the position of defect sites on the SWCNT surface primarily drives the emission redshift (up to 100 meV), while the polarity of the defect-inducing molecules has a much smaller effect (~10 meV). However, the electron-donating or withdrawing properties of a molecule influence selecting reactivity of defect sites. These insights important for optimizing synthetic protocols for desired emissions in SWCNTs. We also revealed that the interaction between two defects at various positions on the SWCNT enhances the redshift and optical activity of states, favoring strong near-IR emission. This suggests that manipulations in defect concentrations is a promising strategy for controlling efficient emission. Mostly important, the defect position was found controllable by the spin states of photoexcited intermediates: Excited aromatic molecules form ortho defects with SWCNTs at their singlet states in the presence of oxygen, while oxygen-free conditions favor para defects via the triplet-state mechanism. Additionally, a heat-activated [2+2] cycloaddition reaction facilitates divalent defect formation with fewer bonding positions that narrows emission bands. These groundbreaking findings have been experimentally validated and significantly advance our understanding of defect chemistry in SWCNTs. Using a novel encoding technique and 3D-MoRSE descriptors, we developed highly accurate ML/QSAR models to predict both the 3D structure and optical properties of SWCNTs with chemical defects. This model enabled the creation of a virtual library of 125,556 structures, providing new insights into the relationship between SWCNT-defect structure and emission.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Controlled Enzyme Cargo Loading in Engineered Bacterial Microcompartment Shells

Bacterial microcompartments (BMCs) are nanometer-scale organelles with a protein-based shell that serve to colocalize and encapsulate metabolic enzymes. They may provide a range of benefits to improve pathway catalysis, including substrate channeling and selective permeability. Several groups are working toward using BMC shells as a platform for enhancing engineered metabolic pathways. The microcompartment shell of Haliangium ochraceum (HO) has emerged as a versatile and modular shell system that can be expressed and assembled outside its native host and with non-native cargo. Further, the HO shell has been modified to use the engineered protein conjugation system SpyCatcher–SpyTag for non-native cargo loading. Here, we used a model enzyme, triose phosphate isomerase (Tpi), to study non-native cargo loading into four HO shell variants and begin to understand maximal shell loading levels. We also measured activity of Tpi encapsulated in the HO shell variants and found that activity was determined by the amount of cargo loaded and was not strongly impacted by the predicted permeability of the shell variant to large molecules. All shell variants tested could be used to generate active, Tpi-loaded versions, but the simplest variants assembled most robustly. We propose that the simple variant is the most promising for continued development as a metabolic engineering platform.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Chelation-Driven Chemistry Controls Dissolution Pathways for Facile Critical Mineral Recovery from Ultramafic Resources

The efficient recovery of critical minerals, such as nickel (Ni) and manganese (Mn) from the subsurface is of vital importance, given their role in modern technologies ranging from batteries to advanced alloys. This study explores an approach that employs chelation to enhance critical mineral recovery from ultramafic rocks using chelating ligands under ambient pressures and systematically evaluates the extraction process for the first time. Experimental results demonstrate the superior performance of EDTA and PrDTA in achieving high extraction efficiencies for both Ni and Mn. To further highlight the ability for optimization, the fluid exchange and variation of fluid-to-rock ratio experiments were conducted, revealing tunable controls for engineering recovery. We show that under optimized conditions, a Ni extraction efficiency of ?82% and a Mn extraction efficiency of ~60% is achieved at ambient pressures, which is equivalent to over 23 times the current global Ni production, and 2 million metric tonnes (MMT) greater than the current global Mn production. From both in-situ and ex-situ mining perspectives, the results highlight the potential of chelation to advance sustainable mineral processing. Overall, this work highlights the environmental benefits of innovative ligand-assisted recovery methods, addressing the critical need for the efficient utilization of olivine resources.

Krishnan, Keerthana↗
DOE OSTI2025

Unveiling the support effect in Pt-based catalysts for the selective catalytic oxidation of NH 3 under realistic diesel engine conditions

Pt catalysts have been widely used for the selective catalytic oxidation of NH 3 (NH 3 -SCO) in practical applications due to their high activity at low temperatures. However, more stringent regulations require further enhancement of low-temperature NH 3 -SCO activity. In this study, we investigated the influence of different supports, including aluminum oxide (Al 2 O 3 ), silica (SiO 2 ), and chabazite (CHA), on the NH 3 -SCO performance of Pt catalysts. Furthermore, our findings demonstrate that the Pt/CHA catalyst exhibited superior NH 3 -SCO performance under realistic diesel engine conditions, characterized by high space velocity and the presence of water vapor. Notably, the Pt/CHA catalyst achieved a significantly lower T 50 (temperature at which 50% NH 3 conversion is achieved) of 218 °C under conditions with both CO 2 and H 2 O, with a 56 °C reduction compared to the state-of-the-art Pt/Al 2 O 3 catalyst. The exceptional NH 3 -SCO performance is attributed to the high abundance of metallic Pt 0 species and the presence of rich and stable acid sites that facilitate NH 3 adsorption and activation. Furthermore, these results highlight CHA as a promising support for the Pt catalyst in NH 3 -SCO applications for diesel engine emission control.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Photoenzymatic Csp 3 –Csp 3 bond formation via enzyme-templated radical–radical coupling

Cross-couplings are essential reactions in modern chemical synthesis, enabling the rapid construction of complex molecules from simple precursors. Transition metal catalysts are prized for these transformations because their reactivity and selectivity can be tuned via judicious selection of the metal and ligand. Although enzymes offer analogous opportunities for tuning via protein engineering, their application to cross-coupling remains limited, as nature relies on alternative paradigms for building molecular complexity. Here, we report the cross-coupling of alkyl halides and benzylic carboxylic acids using an engineered flavin-dependent lactate monooxygenase—a photoenzyme. The enzyme achieves this feat by exploiting the redox versatility of the flavin cofactor. Stoichiometric experiments, ultrafast spectroscopy, and computational studies support a mechanism in which photoexcited flavin quinone initiates the reaction via oxidative decarboxylation to generate a benzylic radical. The resulting flavin semiquinone can reduce the alkyl halide to form a second organic radical within the protein active site, which rapidly engages in C(sp 3 )–C(sp 3 ) bond formation. A variant was engineered to control the stereochemical outcome of this radical–radical coupling event, highlighting the ability of the protein to alter the energetic barrier for a mechanistic step that is traditionally understood to be near barrierless. This work demonstrates that the scope for nonnative reaction mechanisms in biocatalysis far exceeds previously established bounds and has potential to solve a variety of reactivity challenges in cross-coupling chemistry.

biocatalysis↗
DOE OSTI2026

Synthetic soils for ecological and synthetic biology applications

Soils are heterogeneous and dynamic systems characterized by complex physical, chemical, and biological interactions. Understanding these interactions is critical, as they influence plant productivity, global biogeochemical cycles, and ecosystem resilience. While ecologists have long studied soils in field, greenhouse, and laboratory settings, their complexity and heterogeneity make it challenging to pinpoint key properties driving biological processes and derive mechanistic insights. Advancements in synthetic biology, which seeks to engineer and control biological processes in soils, have increased the demand for standardized and controllable experimental platforms. These platforms, referred to here as ‘synthetic soils’, are systems designed to reproduce selected physicochemical characteristics of natural soils in a simplified and defined format, allowing scientists to systematically change soil physicochemical properties (i.e. texture, mineralogy, pH) to study how biological components (i.e. microbes, plants, soil fauna, etc.) respond to, modify, or interact within these controlled environments. This review explores existing synthetic soils, their advantages, limitations, and applications in ecology and synthetic biology, and discusses potential directions for their future development.

artificial soils↗
DOE OSTI2025

Domain Wall Reactions in Multiple-Order Parameter Ferroelectrics

The motion of domain walls is crucial for ferroelectric switching. Conventionally, the switching dynamics is believed to be determined by the motion of one or a few low-energy domain wall types of dominant population. Here, we challenge this conventional idea in multiple-order-parameter ferroelectrics. Using hafnia as example, we show that the multiple-order-parameter nature not only provides various mobile domain walls and defectlike immobile domain walls, but also enables the domain wall reactions. In analogy with chemical reactions where substances react to form new substances, domain walls could also react to form other domain walls during switching. We identify several elementary domain wall reaction types including synthesis, decomposition, and exchange reactions. Domain walls are continually changed by these reactions during switching so that the switching behavior reflects the statistical average of many domain wall types with distinct mobility and stability. These reactions also lead to phenomenon like remanent nuclei and defect-site nucleation that facilitate switching and lower coercive field. Finally, the concept of domain wall reaction is not limited to hafnia but can be generalized to any multiple-order-parameter ferroelectric. As a result, this Letter conceptualizes domain wall reaction, expands the theory of ferroelectric switching, and suggests a practical way for defect engineering to control switching behavior.

36 MATERIALS SCIENCE↗