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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Ferroelectric materials toward next-generation electromechanical technologies

Ferroelectric materials have been widely used in various electromechanical devices, from ultrasonic transducers and actuators to mechanical energy harvesters. The key performance metrics of these devices, such as sensitivity, efficiency, and bandwidth of ultrasonic transducers, are largely determined by the piezoelectric properties. This Review highlights recent research progress in improving the piezoelectricity of ferroelectric materials and offers potential strategies for further enhancement to meet the ever-increasing demands for high-performance piezoelectric devices and systems. Here, it provides insights into the future development of ferroelectrics to address the increasing demands of emerging applications, including photoacoustic imaging and piezoelectric fans and motors in integrated circuit–enabled electronic devices. Additionally, it emphasizes the need to consider environmental impacts across the entire life cycle of ferroelectrics, from sourcing and manufacturing to usage and disposal.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Peptide‐Induced Ferroelectricity in Charge‐Transfer Supramolecular Materials

Organic ferroelectrics are of great interest in sustainable energy conversion, information storage, flexible electronics, and potential biomedical applications as soft implants, among many other applications. Despite their broad potential, the development of organic ferroelectrics has remained limited, with only a few known examples in solid-state systems, primarily due to the lack of well-established design strategies compared to inorganic systems. Bio-inspired supramolecular chemistry offers a path to create functional nanostructures that are water-processable and biocompatible. We report here on supramolecular charge transfer (CT) systems in which peptides are covalently linked to dyads of electron-donating and electron-accepting moieties, creating amphiphiles that self-assemble into nanoscale ribbons in water. The peptide chirality-induced symmetry breaking in these crystalline nanostructures not only results in second harmonic activity but also generates ferroelectric behavior across multiple CT systems, demonstrating a versatile supramolecular approach to the design of new organic ferroelectrics. Furthermore, culturing primary neuron cells on coatings of the ferroelectric materials promoted axonal growth and enhanced action potentials, indicating improved neuronal maturity facilitated by the polar structure of the ferroelectric nanomaterials. The supramolecular strategy used here holds promise to create new water-processable ferroelectric biomaterials, opening avenues for innovative applications in cell charge transfer, neuronal axon growth, peptide symmetry breaking, self-assembling peptides, supramolecular ferroelectrics, proliferation, and bioelectronics.

charge transfer↗
DOE OSTI2026

In situ electric field X-ray total scattering reveals composition-dependent electromechanical strain mechanisms in (1 − x )BiFe 2/8 Ti 3/8 Mg 3/8 O 3 – x PbTiO 3 ceramics

Ferroelectric materials find many applications in energy and aerospace industries. A major challenge for ferroelectric materials is maintaining their properties at elevated temperatures. The (1 − x )BiFe 2/8 Ti 3/8 Mg 3/8 O 3 – x PbTiO 3 (BFTM–xPT) ferroelectric solid solution is a promising candidate for high-temperature applications as it has a high piezoelectric response while also maintaining its ferroelectric phase until a high Curie temperature (T C ) of 650 °C. In this work, we investigate the piezoelectric mechanism in BFTM–xPT, a novel high-T C ferroelectric ceramic. To elucidate the origin of its enhanced piezoelectric performance, relative to other piezoceramics of similar T C , in situ electric field X-ray total scattering experiments were performed. Total scattering combines Bragg scattering (diffraction) and diffuse scattering (pair distribution function), providing insight on various length scales. With information spanning different length scales, extrinsic contributions (i.e., domain wall motion and interphase boundary motion) can be separated from intrinsic contributions (i.e., piezoelectric lattice strain). We show that, for compositions within the morphotropic phase boundary (MPB, x = 0.325), the piezoelectric response is dominated by intrinsic piezoelectric lattice strain, whereas outside the MPB (x = 0.375) the major component of the piezoelectric response is from extrinsic mechanisms including an electric-field-induced phase transition and tetragonal domain wall motion. This article reveals that the origin of piezoelectric response in BFTM–xPT is composition-dependent and shows that high-performance materials may also be located outside the MPB. These findings can help guide material design to optimize properties for specific applications.

Richtik, Brooke N. [University of Calgary, AB (Can↗
DOE OSTI2025

Local orthorhombic phase in zirconium oxide nanocrystals: insights from X-ray pair distribution function analysis

Zirconium dioxide (ZrO 2 ) and hafnium dioxide (HfO 2 ) have emerged as promising alternatives to conventional ferroelectric materials. Understanding the crystal phases of these oxides under different conditions is crucial for optimizing their properties. There are several theories for the (anti)ferroelectric properties; however, comprehensive analysis, particularly at the local structure level, is lacking. In this study, we investigate the local structure of ZrO 2 nanocrystals using X-ray pair distribution function (PDF) analysis, revealing an unexpected local orthorhombic distortion irrespective of crystallite size. This finding suggests the potential existence of an intermediate orthorhombic phase during the microscopic switching pathway observed in previous studies. Additionally, we explore the influence of crystallite size and surface effects on the PDF. These results contribute to a deeper understanding of the structural dynamics in ZrO 2 and offer insights for the design of next-generation ferroelectric materials.

Pokratath, Rohan (ORCID:0000000268383939)↗
DOE OSTI2024

Mapping domain structures near a grain boundary in a lead zirconate titanate ferroelectric film using X-ray nanodiffraction

The effect of an electric field on local domain structure near a 24° tilt grain boundary in a 200 nm-thick Pb(Zr 0.2 Ti 0.8 )O 3 bi-crystal ferroelectric film was probed using synchrotron nanodiffraction. The bi-crystal film was grown epitaxially on SrRuO 3 -coated (001) SrTiO 3 24° tilt bi-crystal substrates. From the nanodiffraction data, real-space maps of the ferroelectric domain structure around the grain boundary prior to and during application of a 200 kV cm −1 electric field were reconstructed. In the vicinity of the tilt grain boundary, the distributions of densities of c -type tetragonal domains with the c axis aligned with the film normal were calculated on the basis of diffracted intensity ratios of c - and a -type domains and reference powder diffraction data. Diffracted intensity was averaged along the grain boundary, and it was shown that the density of c -type tetragonal domains dropped to ∼50% of that of the bulk of the film over a range ±150 nm from the grain boundary. This work complements previous results acquired by band excitation piezoresponse force microscopy, suggesting that reduced nonlinear piezoelectric response around grain boundaries may be related to the change in domain structure, as well as to the possibility of increased pinning of domain wall motion. The implications of the results and analysis in terms of understanding the role of grain boundaries in affecting the nonlinear piezoelectric and dielectric responses of ferroelectric materials are discussed.

36 MATERIALS SCIENCE↗
NASA NTRS1967

Study made of dielectric properties of promising materials for cryogenic capacitors

Experimental investigations were conducted to determine dielectric properties of promising materials for cryogenic capacitors to be used in energy storage and pulse applications. The three classes of materials investigated were inorganic bonded ferroelectric materials, anodic coatings on metal foils, and polar low temperature liquids.

Mathes, K. N.↗
DOE OSTI2025

Polarization and domains in wurtzite ferroelectrics: Fundamentals and applications

The 2019 report of ferroelectricity in (Al,Sc)N [Fichtner et al., J. Appl. Phys. 125, 114103 (2019)] broke a long-standing tradition of considering AlN the textbook example of a polar but non-ferroelectric material. Combined with the recent emergence of ferroelectricity in HfO2-based fluorites [Böscke et al., Appl. Phys. Lett. 99, 102903 (2011)], these unexpected discoveries have reinvigorated studies of integrated ferroelectrics, with teams racing to understand the fundamentals and/or deploy these new materials—or, more correctly, attractive new capabilities of old materials—in commercial devices. The five years since the seminal report of ferroelectric (Al,Sc)N [Fichtner et al., J. Appl. Phys. 125, 114103 (2019)] have been particularly exciting, and several aspects of recent advances have already been covered in recent review articles [Jena et al., Jpn. J. Appl. Phys. 58, SC0801 (2019); Wang et al., Appl. Phys. Lett. 124, 150501 (2024); Kim et al., Nat. Nanotechnol. 18, 422–441 (2023); and F. Yang, Adv. Electron. Mater. 11, 2400279 (2024)]. We focus here on how the ferroelectric wurtzites have made the field rethink domain walls and the polarization reversal process—including the very character of spontaneous polarization itself—beyond the classic understanding that was based primarily around perovskite oxides and extended to other chemistries with various caveats. The tetrahedral and highly covalent bonding of AlN along with the correspondingly large bandgap lead to fundamental differences in doping/alloying, defect compensation, and charge distribution when compared to the classic ferroelectric systems; combined with the unipolar symmetry of the wurtzite structure, the result is a class of ferroelectrics that are both familiar and puzzling, with characteristics that seem to be perfectly enabling and simultaneously nonstarters for modern integrated devices. The goal of this review is to (relatively) quickly bring the reader up to speed on the current—at least as of early 2025—understanding of domains and defects in wurtzite ferroelectrics, covering the most relevant work on the fundamental science of these materials as well as some of the most exciting work in early demonstrations of device structures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1990

A new thermal sensor for X-ray microcalorimetry

A concept for a detector is introduced which exploits the significant temperature dependence of the dielectric constant in ferroelectric materials. The concept permits the use of a microcalorimeter without the resistive sensors which are associated with heat dissipation and increased Johnson noise in the electronic conversion circuit. General calorimeter features are listed, and the concepts related to dielectric calorimeters are discussed in terms of operational and detection advantages. The use of the device is delineated both theoretically and experimentally with the results of an operational dielectric material. The mixed-crystal quantum ferroelectric is employed and detects 6 MeV alpha particles while operating at 1.2 K in the first detection conducted. The temperature dependence of the dielectric constant in the materials allows for the elimination of resistive sensors in microcalorimeters, thereby improving the ultimate sensitivity of the instrument.

Silver, Eric↗
DOE OSTI2025

Nanoscale Polarization-Dependent Young’s Modulus of Ferroelectric BaTiO 3 Single Crystals

Flexoelectric fields produced by strong strain gradients at the nanoscale couple to ferroelectric polarization, promoting changes in the mechanical properties of ferroelectric materials as a function of the direction of the ferroelectric polarization. In this work, we calculate the asymmetry in the Young’s modulus found in oppositely polarized out-of-plane domains of BaTiO 3 single crystals by means of contact resonance AFM, and we evaluate its impact on the electromechanical response as measured by piezoresponse force microscopy, both using band excitation modes. Furthermore, we analyze the electromechanical response of the different BaTiO 3 domains using k-means to build up their mean elastic and electromechanical features and quantify the flexoelectrically induced modulation of the Young’s modulus. Finally, we discuss the use of contact Kelvin probe force microscope measurements to decouple electrostatic artifacts from purely piezoelectric ones when flexoelectric coupling appears.

BaTiO 3 single crystals↗
DOE OSTI2026

A statistical approach to analyzing domain dynamics in ferroelectric crystals using X-ray photon correlation spectroscopy

Ferroelectric materials exhibit strong electromechanical coupling, largely influenced by their domain structures. Numerous microstructural studies indicate that smaller domains with higher domain wall density generally enhance domain wall motion, although some inconsistencies have been reported. In this work, we use X-ray photon correlation spectroscopy (XPCS) to probe dynamic response in Pb(Mg 1/3 Nb 2/3 )O 3 -29PbTiO 3 (PMN-29PT) single crystals under applied electric fields. We introduce a two-field correlation approach, adapted from conventional two-time correlation to quantify dynamics. Statistical analysis reveals that both [001]-oriented direct current (DC) and alternating current (AC) poled samples show Poisson-like behavior within specific electric field regions. The DC-poled samples exhibit more frequent domain wall jump events but with smaller amount of decorrelation per jump event, whereas the AC-poled samples show fewer jump events with larger decorrelation per jump event. This observation aligns with the prevalence of 109° domain walls in the AC-poled samples, which contribute to more domain wall motion. These findings provide experimental evidence of collective domain wall motion and establish a direct connection between mesoscale dynamics and electromechanical response.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Pushing the limits of NAND technology scaling with ferroelectrics

Artificial intelligence (AI) continues to drive transformative advancements across various industries. The data-intensive nature of AI training (and inferencing) has resulted in the generation of unprecedented volumes of data with machine-generated content surpassing human-generated data by more than 100-fold in 2025. Efficiently managing this data influx necessitates advanced digital storage technologies. However, traditional NAND flash memory, which is critical for supporting data flows in AI systems—alongside high-bandwidth memory, for AI training—faces fundamental scaling limitations as it approaches the 1000-layer milestone, encompassing more than 40 trillion transistors. This article delves into the potential of hafnia-based ferroelectric materials as a breakthrough solution to these challenges. Recent advancements indicate that the intrinsic limitations of ferroelectric field-effect transistors (FEFETs) can be mitigated through material and device-level engineering. These advancements enable FEFETs to meet the stringent density, reliability, and scalability requirements of future three-dimensional NAND technology. The role of ferroelectrics in addressing NAND scaling challenges and expanding storage capabilities presents a promising avenue for meeting the storage demands of the AI-driven era.

3D NAND↗
DOE OSTI2025

Theoretical perspective on phase stability and polarization switching in ferroelectric hafnia

Fluorite-based ferroelectric materials are revolutionizing the application space of polar semiconductors. These materials leverage robust polarization of extremely thin films, compatibility with the silicon chip processing, and decades of manufacturing experience to enable a new generation of ferroelectric memory devices. As a new paradigm for ferroelectrics, understanding of phase transitions and the switching mechanism in fluorites is essential both for advancing applications and for fundamental science. In this article, we outline the recent progress that has been made to understand the relative phase stability, phase transition and order parameter coupling, ferroelectric switching through unique nucleation and growth processes, and how defects affect these phases and processes. The main challenges, opportunities, and next steps for leveraging these materials for next-generation devices are reviewed.

Condensed Matter Physics↗
DOE OSTI2025

Theory of terahertz pulse transmission through ferroelectric nanomembranes

An analytical model is developed to predict the temporal evolution of the lattice polarization in ferroelectric nanomembranes upon the excitation by a terahertz (THz) electromagnetic pulse of an arbitrary waveform and the concurrent transmission of the THz pulse in both linear and nonlinear regimes. It involves the use of the perturbation method to solve the equation of motion for the lattice polarization in both unclamped and strained ferroelectric nanomembranes within the framework of Landau-Ginzburg-Devonshire theory. The model is applicable to perovskite oxides such as BaTiO 3 and SrTiO 3 , wurtzite Al 1−𝑥 ⁢Sc 𝑥 ⁢N, and trigonal LiNbO 3 . Our analytical model provides a theoretical basis for determining the thermodynamic and kinetic parameters of ferroelectric materials through a THz transmission experiment. The calculation results also suggest an approach to reversing the chirality of a circularly polarized THz pulse by harnessing the resonant polarization-photon coupling in ferroelectrics. This capability of chirality reversal, along with the high tunability from a strain applied along any arbitrarily oriented in-plane axis, provides new opportunities for THz wave modulation without relying on complex metasurface designs.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Coupling of electronic transition to ferroelectric order in a 2D semiconductor

A ferroelectric material often exhibits a soft transverse optical (TO) phonon mode which governs its phase transition. Charge coupling to this ferroelectric soft mode may further mediate emergent physical properties, including superconductivity and defect tolerance in semiconductors. However, direct experimental evidence for such coupling is scarce. Here we show that a photogenerated coherent phonon couples strongly to the electronic transition above the bandgap in the van der Waals (vdW) two-dimensional (2D) ferroelectric semiconductor NbOI 2 . Using terahertz time-domain spectroscopy and first-principles calculations, we identify this mode as the TO phonon responsible for ferroelectric order. This exclusive coupling occurs only with the above-gap electronic transition and is absent in the valence band as revealed by resonant inelastic X-ray scattering. Our findings suggest a new role of the soft TO phonon mode in electronic and optical properties of ferroelectric semiconductors.

36 MATERIALS SCIENCE↗