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Results for “functional and responsive materials”

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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Simplified spin dependence in dark matter direct detection

The interactions of dark matter with Standard Model particles can be systematically studied in the language of effective field theories. We investigate dark matter interactions with Standard Model particles, including spin-dependent interactions, for direct detection experiments and demonstrate that, although the scattering rate generally depends on multiple types of material response functions, certain linear combinations of these material response functions vanish if the initial and final electronic states share the same Hamiltonian. We also find that several other response functions vanish in parity-symmetric materials, making these systems as simple as isotropic detectors in some respects. Finally, we present the scattering rate for an anisotropic, possibly chiral detector, for generic dark matter-electron spin interactions. These relations reduce the number of independent response functions needed, thereby simplifying the computational complexity for a broad class of dark matter models. Our results provide a complete and efficient toolkit for analyzing electron recoil signals in diverse detector materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Perspectives on multi-material additive manufacturing

The last two decades have seen enormous gains in industrial adoption of additive manufacturing (AM) technologies. Its layer-wise approach to fabrication offers designers the opportunity to create structures with unique performance advantages over their traditionally manufactured counterparts, and have created new manufacturing business models and supply chains. While today’s AM technologies have enabled the creation of new geometries, future AM systems that offer simultaneous processing of multiple materials in a single build open opportunities for new product functionality that cannot be achieved by traditional manufacturing methods. Advances in multi-material additive manufacturing, which integrate dissimilar material into a complex, three-dimensional object, is emerging but the advances have been sporadic. Moving beyond homogenous materials, adding multi-materials, gradient, functional and responsive materials, and materials with heterogeneous and graded properties means that a single additive process based on either energy delivery or material deposition alone may not be suitable. Finally, this perspective gives a brief overview of the current status, challenges, and future recommendations for multi-material additive manufacturing. The authors aim to expand the notion of multi-material additive manufacturing beyond combining materials with dissimilar properties, to combinations of materials at different length scales, material classes as well as multiple functionalities.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Intermittent Defect Fluctuations in Oxide Heterostructures

Abstract The heterogeneous nature, local presence, and dynamic evolution of defects typically govern the ionic and electronic properties of a wide variety of functional materials. While the last 50 years have seen considerable efforts into development of new methods to identify the nature of defects in complex materials, such as the perovskite oxides, very little is known about defect dynamics and their influence on the functionality of a material. Here, the discovery of the intermittent behavior of point defects (oxygen vacancies) in oxide heterostructures employing X‐ray photon correlation spectroscopy is reported. Local fluctuations between two ordered phases in strained SrCoO x with different degrees of stability of the oxygen vacancies are observed. Ab‐initio‐informed phase‐field modeling reveals that fluctuations between the competing ordered phases are modulated by the oxygen ion/vacancy interaction energy and epitaxial strain. The results demonstrate how defect dynamics, evidenced by measurement and modeling of their temporal fluctuations, give rise to stochastic properties that now can be fully characterized using coherent X‐rays, coupled for the first time to multiscale modeling in functional complex oxide heterostructures. The study and its findings open new avenues for engineering the dynamical response of functional materials used in neuromorphic and electrochemical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Surface termination control of charge transfer and band alignment across a semiconductor–crystalline-oxide heterojunction

Charge redistribution across heterojunctions has long been utilized to induce functional response in materials systems. Here we examine how the composition of the terminating surface affects charge transfer across a heterojunction consisting of Si and the crystalline complex oxide SrTiO 3 . Itinerant electrons in Si migrate across the interface toward the surface of SrTiO 3 due to surface depletion. The electron transfer in turn creates an electric field across the interface that modifies the interfacial dipole associated with bonding between SrTiO 3 and Si. The modification in the dipole leads to a change in band alignment, in which the conduction band of SrTiO 3 moves from being above the valence band of Si in energy, to below it. By capping the SrTiO 3 surface with ultrathin (≤ 1 nm) layers of BaO, SrO or TiO 2 , charge transfer across the interface can be weakened or inhibited. Ab initio modeling implicates the adsorption of oxygen associated with exposure to ambient conditions as driving the surface depletion in SrTiO 3 . In conclusion, the electronic coupling between the surface and buried interface expands the functionality of semiconductor-crystalline oxide heterojunctions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Filled Elastomers: Mechanistic and Physics-Driven Modeling and Applications as Smart Materials

Elastomers are made of chain-like molecules to form networks that can sustain large deformation. Rubbers are thermosetting elastomers that are obtained from irreversible curing reactions. Curing reactions create permanent bonds between the molecular chains. On the other hand, thermoplastic elastomers do not need curing reactions. Incorporation of appropriated filler particles, as has been practiced for decades, can significantly enhance mechanical properties of elastomers. However, there are fundamental questions about polymer matrix composites (PMCs) that still elude complete understanding. This is because the macroscopic properties of PMCs depend not only on the overall volume fraction (ϕ) of the filler particles, but also on their spatial distribution (i.e., primary, secondary, and tertiary structure). This work aims at reviewing how the mechanical properties of PMCs are related to the microstructure of filler particles and to the interaction between filler particles and polymer matrices. Overall, soft rubbery matrices dictate the elasticity/hyperelasticity of the PMCs while the reinforcement involves polymer–particle interactions that can significantly influence the mechanical properties of the polymer matrix interface. For ϕ values higher than a threshold, percolation of the filler particles can lead to significant reinforcement. While viscoelastic behavior may be attributed to the soft rubbery component, inelastic behaviors like the Mullins and Payne effects are highly correlated to the microstructures of the polymer matrix and the filler particles, as well as that of the polymer–particle interface. Additionally, the incorporation of specific filler particles within intelligently designed polymer systems has been shown to yield a variety of functional and responsive materials, commonly termed smart materials. We review three types of smart PMCs, i.e., magnetoelastic (M-), shape-memory (SM-), and self-healing (SH-) PMCs, and discuss the constitutive models for these smart materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Plasmonic Terahertz Devices and Sensors Based on Carbon Electronics

Tunable terahertz (THz) photonic devices are imperative in a wide range of applications ranging from THz signal modulation to molecular sensing. One of the currently prevailing methods is based on arrays of metallic or dielectric resonators integrated with functional materials in response to an external stimulus, in which for the purpose of sensing the external stimuli may introduce inadvertent undesirable effects into the target samples to be measured. Here we developed an alternative approach by postprocessing nanothickness macro-assembled graphene (nMAG) films with widely tunable THz conductivity, enabling versatile solid-state THz devices and sensors, showing multifunctional nMAG-based applications. The THz conductivities of free-standing nMAGs showed a broad range from 1.2 x 10 3 S/m in reduced graphene oxide before annealing to 4.0 x 10 6 S/m in a nMAG film annealed at 2800 °C. We fabricated nMAG/dielectric/metal and nMAG/dielectric/nMAG THz Salisbury absorbers with broad reflectance ranging from 0% to 80%. The highly conductive nMAG films enabled THz metasurfaces for sensing applications. Taking advantage of the resonant field enhancement arising from the plasmonic metasurface structures and the strong interactions between analyte molecules and nMAG films, we have successfully detected diphenylamine with a limit of detection of 4.2 pg. Those wafer-scale nMAG films present promising potential in high-performance THz electronics, photonics, and sensors.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Complex Functional Materials

The Complex Functional Materials (CFM) area of leadership focuses on the identification and development of materials comprised of multiple components or building blocks that are integrated or chemically bound together to achieve a desired function or response. Soft materials, such as polymers, as well as structural properties at the meso- and micro-scale that control materials function are particularly emphasized in this leadership area. Further, complex functional materials are generally developed to satisfy multiple materials design criteria all of which are essential to the overall application. CFM supports applications that are aligned with all three Los Alamos National Laboratory mission areas. These mission areas are: materials for nuclear deterrence, materials for energy security, and materials for global security

36 MATERIALS SCIENCE↗
DOE OSTI2024

Bayesian Conavigation: Dynamic Designing of the Material Digital Twins via Active Learning

Scientific advancement is universally based on the dynamic interplay between theoretical insights, modeling, and experimental discoveries. However, this feedback loop is often slow, including delayed community interactions and the gradual integration of experimental data into theoretical frameworks. This challenge is particularly exacerbated in domains dealing with high-dimensional object spaces, such as molecules and complex microstructures. Hence, the integration of theory within automated and autonomous experimental setups, or theory in the loop-automated experiment, is emerging as a crucial objective for accelerating scientific research. The critical aspect is to use not only theory but also on-the-fly theory updates during the experiment. Furthermore, we introduce a method for integrating theory into the loop through Bayesian conavigation of theoretical model space and experimentation. Our approach leverages the concurrent development of surrogate models for both simulation and experimental domains at the rates determined by latencies and costs of experiments and computation, alongside the adjustment of control parameters within theoretical models to minimize epistemic uncertainty over the experimental object spaces. This methodology facilitates the creation of digital twins of material structures, encompassing both the surrogate model of behavior that includes the correlative part and the theoretical model itself. While being demonstrated here within the context of functional responses in ferroelectric materials, our approach holds promise for broader applications, such as the exploration of optical properties in nanoclusters, microstructure-dependent properties in complex materials, and properties of molecular systems.

Microscopy↗
DOE OSTI2022

Green’s function methods for excited states and x-ray spectra of functional materials

Many interesting properties of functional materials, such as dynamic response and thermodynamic behavior, depend on their excited state properties. These functional properties are often related to excitations in the system, such as phonons and plasmons, which lead to inelastic losses, lifetime, and other dynamic effects. The excitations are pure many-body correlation effects that are missing from independent particle theories. They are revealed in x-ray spectra such as photoemission and absorption, where they show up as satellites beyond the quasi-particle approximation. Our main focus in this work is the use of Green's function methods to describe these effects. In particular, we discuss how the cumulant Green's function provides a unified treatment of such dynamic correlation effects in many contexts. Besides a robust theoretical framework, these methods also yield widely applicable tools for practical calculations of many functional properties of materials. Furthermore, this methodology is illustrated with a number of applications ranging from optical and x-ray spectra to thermodynamic properties, and dynamic response. Some recent extensions for more correlated systems are also briefly discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Charge Conservation beyond Uniformity: Spatially Inhomogeneous Electromagnetic Response in Periodic Solids

Nonlinear electromagnetic response functions have reemerged as a crucial tool for studying quantum materials, due to recently appreciated connections between optical response functions, quantum geometry, and band topology. Most attention has been paid to responses to spatially uniform electric fields, relevant to low-energy optical experiments in conventional solid state materials. However, magnetic and magnetoelectric phenomena are naturally connected by responses to spatially varying electric fields due to Maxwell’s equations. Furthermore, in the emerging field of moiré materials, characteristic lattice scales are much longer, allowing spatial variation of optical electric fields to potentially have a measurable effect in experiments. In order to address these issues, we develop a formalism for computing linear and nonlinear responses to spatially inhomogeneous electromagnetic fields. Starting with the continuity equation, we derive an expression for the second-quantized current operator that is manifestly conserved and model independent. Crucially, our formalism makes no assumptions on the form of the microscopic Hamiltonian and so is applicable to model Hamiltonians derived from tight-binding or calculations. We then develop a diagrammatic Kubo formalism for computing the wave vector dependence of linear and nonlinear conductivities, using Ward identities to fix the value of the diamagnetic current order by order in the vector potential. We apply our formula to compute the magnitude of the Kerr effect at oblique incidence for a model of a moiré-Chern insulator and demonstrate the experimental relevance of spatially inhomogeneous fields in these systems. We further show how our formalism allows us to compute the (orbital) magnetic multipole moments and magnetic susceptibilities in insulators. Turning to nonlinear response, we use our formalism to compute the second-order transverse response to spatially varying transverse electric fields in our moiré-Chern insulator model, with an eye toward the next generation of experiments in these systems. Published by the American Physical Society 2024

Physics↗
DOE OSTI2023

Imposing correct jellium response is key to predict the density response by orbital-free DFT

Orbital-free density functional theory constitutes a computationally highly effective tool for modeling electronic structures of systems ranging from room-temperature materials to warm dense matter. Its accuracy critically depends on the employed kinetic energy (KE) density functional, which has to be supplied as an external input. In this work we consider several nonlocal and Laplacian-level KE functionals and use an external harmonic perturbation to compute the static density response at T = 0 K in the linear and beyond-linear response regimes. We test for the satisfaction of exact conditions in the limit of uniform densities and for how approximate KE functionals reproduce the density response of realistic materials (e.g., Al and Si) against the Kohn-Sham DFT reference, which employs the exact KE. The results illustrate that several functionals violate exact conditions in the uniform electron gas (UEG) limit. We find a strong correlation between the accuracy of the KE functionals in the UEG limit and in the strongly inhomogeneous case. This empirically demonstrates the importance of imposing the limit of UEG response for uniform densities and validates the use of the Lindhard function in the formulation of kernels for nonlocal functionals. This conclusion is substantiated by additional calculations for bulk aluminum (Al) with a face-centered cubic (fcc) lattice and silicon (Si) with an fcc lattice, body-centered cubic (bcc) lattice, and semiconducting crystal diamond state. The analysis of fcc Al, and fcc as well as bcc Si data follows closely the conclusions drawn for the UEG, allowing us to extend our conclusions to realistic systems that are subject to density inhomogeneities induced by ions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Autonomous hydrogel locomotion regulated by light and electric fields

Autonomous robotic functions in materials beyond simple stimulus-response actuation require the development of functional soft matter that can complete well-organized tasks without step-by-step control. We report the design of photo- and electroactivated hydrogels that can capture and deliver cargo, avoid obstacles, and return without external, stepwise control. By incorporating two spiropyran monomers with different chemical substituents in the hydrogel, we created chemically random networks that enabled photoregulated charge reversal and autonomous behaviors under a constant electric field. In addition, using perturbations in the electric field induced by a dielectric inhomogeneity, the hydrogel could be attracted to high dielectric constant materials and autonomously bypasses the low dielectric constant materials under the guidance of the electric field vector. The photo- and electroactive hydrogels investigated here can autonomously perform tasks using constant external stimuli, an encouraging observation for the potential development of molecularly designed intelligent robotic materials.

42 ENGINEERING↗
DOE OSTI2023

Revealing quasi-excitations in the low-density homogeneous electron gas with model exchange–correlation kernels

Time-dependent density functional theory within the linear response regime provides a solid mathematical framework to capture excitations. The accuracy of the theory, however, largely depends on the approximations for the exchange–correlation (xc) kernels. Away from the long-wavelength (or q = 0 short wave-vector) and zero-frequency (ω = 0) limit, the correlation contribution to the kernel becomes more relevant and dominant over exchange. The dielectric function, in principle, can encompass xc effects relevant to describe low-density physics. Furthermore, besides collective plasmon excitations, the dielectric function can reveal collective electron–hole excitations, often dubbed “ghost excitons.” Besides collective excitons, the physics of the low-density regime is rich, as exemplified by a static charge-density wave that was recently found for r s > 69, and was shown to be associated with softening of the plasmon mode. These excitations are seen to be present in much higher density 2D homogeneous electron gases of r s ≳ 4. Here, in this work, we perform a thorough analysis with xc model kernels for excitations of various nature. The uniform electron gas, as a useful model of real metallic systems, is used as a platform for our analysis. We highlight the relevance of exact constraints as we display and explain screening and excitations in the low-density region.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Composites of functional polymers: Toward physical intelligence using flexible and soft materials

Abstract Materials that can assist with perception and responsivity of an engineered machine are said to promote physical intelligence. Physical intelligence may be important for flexible and soft materials that will be used in applications like soft robotics, wearable computers, and healthcare. These applications require stimuli responsivity, sensing, and actuation that allow a machine to perceive and react to its environment. The development of materials that exhibit some form of physical intelligence has relied on functional polymers and composites that contain these polymers. This review will focus on composites of functional polymers that display physical intelligence by assisting with perception, responsivity, or by off-loading computation. Composites of liquid crystal elastomers, shape-memory polymers, hydrogels, self-healing materials, and transient materials and their functionalities are examined with a viewpoint that considers physical intelligence. Graphic Abstract

36 MATERIALS SCIENCE↗
DOE OSTI2023

Learning to learn by using nonequilibrium training protocols for adaptable materials

Evolution in time-varying environments naturally leads to adaptable biological systems that can easily switch functionalities. Advances in the synthesis of environmentally responsive materials therefore open up the possibility of creating a wide range of synthetic materials which can also be trained for adaptability. We consider high-dimensional inverse problems for materials where any particular functionality can be realized by numerous equivalent choices of design parameters. By periodically switching targets in a given design algorithm, we can teach a material to perform incompatible functionalities with minimal changes in design parameters. We exhibit this learning strategy for adaptability in two simulated settings: elastic networks that are designed to switch deformation modes with minimal bond changes and heteropolymers whose folding pathway selections are controlled by a minimal set of monomer affinities. The resulting designs can reveal physical principles, such as nucleation-controlled folding, that enable such adaptability.

Science & Technology - Other Topics↗
DOE OSTI2025

The developments in modifying functionality of lignin and its application in biocomposites

With the advancement of sustainable material innovations, renewable natural biopolymers are gradually replacing traditional metal and petroleum-based synthetic materials due to their environmental friendliness, biodegradability, and economic advantages. Lignin, the second most abundant natural aromatic polymer in the plant kingdom, has emerged as a key candidate raw material for the development of green polymer systems because of its unique phenylpropane unit network structure, high carbon content, and rich functional group characteristics. However, challenges such as the inherent structural complexity, chemical inertness, and uneven molecular weight distribution of lignin limit its direct application. By employing modification strategies such as chemical functionalization and physical regulation, researchers can precisely control its reactivity, thermal stability, and interfacial compatibility, enabling the preparation of high-performance lignin-based functional composites. Here, this paper systematically reviews the principles and methodological advancements in lignin's multi-dimensional modification technology. It analyzes the mechanisms by which various chemical and physical modification techniques enhance the mechanical properties, functional responsiveness, and environmental adaptability of materials, and discusses innovative applications in fields such as intelligent packaging, biomedical materials, and energy storage devices. Furthermore, this review addresses the key challenges encountered in the high-value transformation of lignin, with the aim of offering a theoretical framework and technical pathway for the transformative development of lignin from agricultural and forestry by-products to functional material platforms.

Functional composites↗
DOE OSTI2025

Influence of strain-rate on the response of elastomeric architected materials

Architected materials have shown substantial promise in impact mitigation and protective applications, and there has accordingly been great interest in better characterizing their response at elevated strain rates due to impact. There remains ambiguity regarding the contribution of inertial and material responses to strain rate sensitivity, and, in particular, when these effects begin to gain dominance in the impact response of an architected material. The response of soft polymer architected materials as a function of strain rate, in particular, has been little investigated. We characterize the experimental impact response of four soft polymer architected lattice geometries across varying strain rates in the intermediate strain rate regime (∼10 3 s −1 ) using split-Hopkinson pressure bar loading and high speed video characterization of the resulting deformation fields. In conclusion, our results highlight the interplay of influence between constituent material, lattice geometry, length scale, and strain rate in determining the onset of significant inertia effects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗