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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

THERMAL/STRUCTURAL ANALYSIS OF THE AXION QUANTUM METROLOGY CAVITY AND ITS COMPONENTS

This research was centered around maximizing the capability to cool dielectric material within a containment unit, or Photonic Band Gap (PBG) cavity, designed for detecting axion dark matter and identifying the unit’s thermal properties. There are multiple types of PBG cavities, but the latest version that axion researchers wish to use has been theorized to contain possible issues related to its thermal properties. Thermal conductivity is an issue with the dielectric material because it is made from alumina which is highly insulative. This is important since the research is being done in a cryogenic environment and the thermal noise affects the quantum bit used for detecting the axion to photon conversion process. Therefore, any improvements to this unit should be justified and implemented but are not entirely limited to thermal contact related aspects of PBG cavities. A prospect of using sapphire in place of alumina also exists, but this is a more expensive, less tested, and more elusive material to justify the creation of a full dielectric structure out of sapphire. Thermal aspects of the cavity were analyzed using finite element method (FEM) and an experiment designed to test different thermal joint materials. FEM was used to check the contraction of the cavity during cooling, the contact quality between the dielectric material and cavity wall, theheat flow rate through the assembly, and helps visualize the cavity’s reaction to different design changes. A simple comparison between thermal conductivity curves justified the usage of sapphire over alumina from a thermal property point of view. Thus, the method of experimentation had an additional dielectric material, sapphire, to test with and compare to alumina. The thermal test identified which material is best to use for a thermal joint but also simultaneously found the conductance of the joint and dielectric material as well as an estimate for what the temperature is inside the larger scale cavity since a thermometer cannot be placed inside the PBG when it cools. Initially, the cavity simulation was tested for structural deformation properties and stress distribution since it is made of copper which contracts heavily in comparison to most other materials. The reduction in volume of the cavity was less than anticipated which gave more room for a possible usage of a modified thermal joint for additional contact area and higher conductivity.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Topological structure enhanced nanostructure of high temperature polymer exhibiting more than ten times enhancement of dipolar response

Nanofillers in polymer composites will induce interface regions in the polymer with non-uniform nanostructures which can be approximated as multilayer shells surrounding nanofillers. This paper studies topological nanostructures in polymers that interface with one-dimensional (1-D) and zero-dimensional (0-D) nanofillers. This new class of dielectric polymer nanocomposites involves nanofillers at ultra-low volume loading (< 1 vol percent) that generate large dielectric enhancement. The results show that the dipolar response of polyetherimide, a high temperature dielectric polymer, is increased by more than ten times with ultra-low (0.75 vol %) loading of 1-D nanofillers. The results reveal that 1-D nanofillers induce cylindrical shell-topology in the polymer matrix which is more effective in enhancing the high dielectric constant interfacial region than the spherical shell-topology generated by 0-D fillers. Furthermore, the cylindrical shells generated by 1-D fillers provide much higher dielectric enhancement over a broader interfacial region in the polymer matrix, as compared to the spherical shells induced by 0-D nanofillers.

42 ENGINEERING↗
DOE OSTI2022

Observability of negative capacitance of a ferroelectric film: Theoretical predictions

Here, we theoretically explore mechanisms that can potentially give rise to the steady-state and transient negative capacitance in a uniaxial ferroelectric film stabilized by a dielectric layer. The analytical expressions for the steady-state capacitance of a single-domain and polydomain states are derived within the Landau-Ginzburg-Devonshire approach and used to study the state stability vs the domain splitting as a function of dielectric layer thickness. Analytical expressions for the critical thickness of the dielectric layer, polarization amplitude, equilibrium domain period, and susceptibility are obtained and corroborated by finite element modeling. Furthermore we explore the possible effects of nonlinear screening by two types of screening charges at the ferroelectric-dielectric interface and show that if at least one of the screening charges is very slow, the total polarization dynamics can exhibit complex time- and voltage-dependent behaviors that can be interpreted as an observable negative capacitance. In this setting, the transient negative capacitance effect is accompanied by almost zero dielectric susceptibility in a wide voltage range and low frequencies. These results may help to elucidate the observation of the transient negative capacitance in thin ferroelectric films, and identify materials systems that can give rise to the behavior.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Anisotropic Characterizations of Electrospun PAN Nanofiber Mats Using Design of Experiments

This paper deals with the dielectric and mechanical characterizations of polyacrylonitrile (PAN)-aligned electrospun nanofiber mats. A two factor three level full factorial experiment is conducted to understand the effect of various parameters on dielectric and mechanical responses. These responses are recorded against randomly oriented and aligned nanofiber mats. Improved properties of electrospun mats have applications in the field of energy storage and nanocomposite reinforcement. Dielectric and mechanical characterizations of PAN mats are vital, as the aligned electrospun mats were found to be useful in advanced energy and mechanical reinforcement applications. Therefore, it is paramount to understand the effects of system parameters to these properties. The design of experiment (DoE) includes two factors and three level full factorial experiments with concentrations of PAN solutions at 8 wt.%, 9 wt.%, and 10 wt.%, and speed of the rotating mandrel (collector) at 3 volt (V), 4 V, and 5 V inputs. The electric field intensity used in the experiment is 1 kV/cm. DoE is conducted to understand the nonlinear interactions of parameters to these responses. The dielectric and mechanical characterizations of 8 wt.%, 9 wt.%, and 10 wt.% with different speeds for the original and improved systems are discussed. It was observed that at 9 wt.% and at all mandrel speeds, the dielectric and tensile properties are optimum.

42 ENGINEERING↗
DOE OSTI2025

Variationally consistent Maxwell stress in flexoelectric structures under finite deformation and immersed in free space

Maxwell stress refers to the mechanical stress exerted on a dielectric material due to the presence of electric fields. It plays a significant role in the interaction between a dielectric material and the surrounding free space under finite deformation. Previous research on finite deformation of flexoelectricity mainly adopted a modified form of Maxwell stress, potentially not able to correctly capture some physical phenomena, such as the compression of a dielectric droplet in an electric field. In this work, we propose a consistent and complete variational principle for flexoelectricity, in which the Maxwell stress emerges naturally from the derivation, without introducing additional assumptions. An Isogeometric analysis-based numerical framework is developed accordingly and verified by both linear and nonlinear benchmark cases compared with experimental results. The present framework successfully captures and quantifies the behaviors of conductive liquids and soft dielectric solids subjected to an external electric field. Finally, a novel scenario is investigated in which a flexoelectric beam immersed in free space is analyzed, showing the interesting distribution of Maxwell stress-induced tractions at opposing boundaries. The test demonstrates that a higher dielectric constant can effectively enhance the material's stiffness in response to the external electric loading.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Electronic properties and optical spectra of donor–acceptor conjugated organic polymers

Organic semiconductors based on conjugated donor-acceptor (D–A) polymers are a unique platform for electronic, spintronic, and energy-harvesting devices. Understanding the electronic structure of D–A polymers with a small band gap is essential for developing next-generation technologies. Here, we investigate the electronic structure and optical spectra of cyclopentadithiophene-based closed/open-shell D–A polymers using density functional theory and the Bethe–Salpeter equation based on G 0 W 0 approximation. We explored the role of different acceptor units and chemical substitutions on the structural changes and, more importantly, electronic, optical, and dielectric behavior. We found that the computed first exciton peak of the polymers agreed well with the available experimentally measured optical gap. Furthermore, D–A polymers with open-shell character display higher dielectric constant than the closed-shell polymers. We show that the exceptional performance of polycyclopentadithiophene-thiophenylthiadiazoloquinoxaline (PCPDT-TTQ) as a scalable n-type material for Faradaic supercapacitors can be partly ascribed to its elevated dielectric constant. Consequently, these D–A polymers, characterized by their high dielectric constants, exhibit significant potential for various applications, including energy storage, organic electronics, and the production of dielectric films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

The relaxation behavior of supercooled and glassy imidacloprid

Employing dielectric spectroscopy, oscillatory shear rheology, and calorimetry, the present work explores the molecular dynamics of the widely used insecticide imidacloprid above and below its glass transition temperature. In its supercooled liquid regime, the applied techniques yield good agreement regarding the characteristic structural (alpha) relaxation times of this material. In addition, the generalized Gemant–DiMarzio–Bishop model provides a good conversion between the frequency-dependent dielectric and shear mechanical responses in its viscous state, allowing for an assessment of imidacloprid’s molecular hydrodynamic radius. In order to characterize the molecular dynamics in its glassy regime, we employ several approaches. These include the application of frequency–temperature superposition (FTS) to its isostructural dielectric and rheological responses as well as use of dielectric and calorimetric physical aging and the Adam–Gibbs–Vogel model. While the latter approach and dielectric FTS provide relaxation times that are close to each other, the other methods predict notably longer times that are closer to those reflecting a complete recovery of ergodicity. In conclusion, this seemingly conflicting dissimilarity demonstrates that the molecular dynamics of glassy imidacloprid strongly depends on its thermal history, with high relevance for the use of this insecticide as an active ingredient in technological applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Comprehensive anisotropic linear optical properties of the Weyl semimetals TaAs and NbAs

We report that TaAs and NbAs are two of the earliest identified Weyl semimetals that possess many intriguing optical properties, such as chirality-dependent optical excitations and giant second harmonic generation (SHG). Linear and nonlinear optics have been employed as tools to probe the Weyl physics in these crystals. Here, we extend these studies to address two important aspects: determining the complete anisotropic dielectric response and exploring if and how they can reveal essential Weyl physics. We determine the complete anisotropic dielectric functions of TaAs and NbAs by combining spectroscopic ellipsometry and density functional theory (DFT). Parameterized Lorentz oscillators are reported from 1.2 - 6 eV (experiment) and 0 - 6 eV (DFT), and good agreement is shown between them. Both linear and nonlinear optical properties have been previously reported to reveal Weyl physics. We suggest that strong optical resonances from trivial bands are the likely origin of the large optical SHG previously reported at these energies. Furthermore, by comparing the contribution of a small k -space centered around the Weyl cones with the total linear dielectric function, we find that these contributions are highly anisotropic and are < 25% of the total dielectric function below 0.5 eV; abov1 eV, these contributions are negligible. Thus, the study of Weyl physics using optical techniques requires very low energies, and even there, a careful assessment is required in distinguishing the much smaller contributions of the Weyl bands from the dominant contributions of the trivial bands and Drude response to the total dielectric function.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Thermodynamic Theory of Proximity Ferroelectricity

Proximity ferroelectricity has recently been reported as a new design paradigm for inducing ferroelectricity, where a nonferroelectric polar material becomes a ferroelectric one by interfacing with a thin ferroelectric layer. Strongly polar materials, such as AlN and ZnO, which were previously unswitchable with an external field below their dielectric breakdown fields, can now be switched with practical coercive fields when they are in intimate proximity to a switchable ferroelectric. Here, we develop a general Landau-Ginzburg theory of proximity ferroelectricity in multilayers of nonferroelectrics and ferroelectrics to analyze their switchability and coercive fields. The theory predicts regimes of both “proximity switching,” where the multilayers collectively switch, and “proximity suppression,” where they collectively do not switch. The mechanism of the proximity ferroelectricity is an internal electric field determined by the polarization of the layers and their relative thickness in a self-consistent manner that renormalizes the double-well ferroelectric potential to lower the steepness of the switching barrier. Further reduction in the coercive field emerges from charged defects in the bulk that act as nucleation centers. The application of the theory to proximity ferroelectricity in Al x−1⁢ Sc x ⁢N/AlN and Zn 1−x ⁢Mg x ⁢O/ZnO bilayers is demonstrated. The theory further predicts that dielectric-ferroelectric and paraelectric-ferroelectric multilayers can potentially lead to induced ferroelectricity in the dielectric or paraelectric layers, resulting in the entire stack being switched, an exciting avenue for new discoveries. This thawing of “frozen ferroelectrics,” paraelectrics, and potentially dielectrics with high dielectric constants promises a large class of new ferroelectrics with exciting prospects for previously unrealizable domain-patterned optoelectronic and memory technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Smart Adaptive Structures for an Ocean Wave Energy Converter

Ocean wave energy converters face significant challenges including cost-effectiveness, minimizing maintenance requirements, and withstanding extreme conditions. However, by utilizing smart materials, these converters could overcome these challenges. Such energy harvesters could use dielectric elastomer generators to convert ocean wave energy into electricity through their dynamic straining. Conversely, by applying electricity to these generators, they become actuators - dielectric elastomer actuators - thereby enabling them to alter their stiffness and adapt to the ever-changing ocean energy environments. Such active adaptation could enhance the converter's ability to: reach resonance with ocean waves and protect itself from dangerous waves. This study utilizes numerical analyses through the COMSOL software framework to evaluate the potential energy that could be harvested by a conceptual ocean wave energy converter based upon dielectric elastomer generators/actuators. The converter is composed of an external hull (that is a hollow cylinder), an inertial mass (that is a hollow cylinder and concentric with the hull), and 'spokes' - made of dielectric elastomer generators/actuators - that connect the hull to the inertial mass. Results of the numerical analyses include those outcomes arising from the conceptual converter being simulated via a sinusoidal motion analogous to ocean waves. That motion, therefore, causes relative motion between the converter's hull and inertial mass thereby dynamically stretching the corresponding connecting elastomers. The stretching of the elastomers enables them to 'gain elastic strain energy' and is, therefore, considered to be the theoretical limit of possible electrical energy conversion for the dielectric elastomer generator/actuator spokes. Additionally, the elastomer material properties of the spokes were altered to simulate the actuation of those same elastomers; with overall strain energy being subsequently investigated. Ultimately this is a preliminary study exploring the ability of such smart materials - electricity-generating and self-actuating elastomers - to actively adapt an ocean wave energy converter's structure to address and overcome the aforementioned challenges.

active materials↗
DOE OSTI2020

Large Polarization and Susceptibilities in Artificial Morphotropic Phase Boundary PbZr 1– x Ti x O 3 Superlattices

The ability to produce atomically precise, artificial oxide heterostructures allows for the possibility of producing exotic phases and enhanced susceptibilities not found in parent materials. Typical ferroelectric materials either exhibit large saturation polarization away from a phase boundary or large dielectric susceptibility near a phase boundary. Both large ferroelectric polarization and dielectric permittivity are attained wherein fully epitaxial (PbZr 0.8 Ti 0.2 O 3 ) n /(PbZr 0.4 Ti 0.6 O 3 ) 2 n ( n = 2, 4, 6, 8, 16 unit cells) superlattices are produced such that the overall film chemistry is at the morphotropic phase boundary, but constitutive layers are not. Here, long- ( n ≥ 6) and short-period ( n = 2) superlattices reveal large ferroelectric saturation polarization ( P s = 64 µC cm –2 ) and small dielectric permittivity (ε r ≈ 400 at 10 kHz). Intermediate-period ( n = 4) superlattices, however, exhibit both large ferroelectric saturation polarization ( P s = 64 µC cm –2 ) and dielectric permittivity (ε r = 776 at 10 kHz). First-order reversal curve analysis reveals the presence of switching distributions for each parent layer and a third, interfacial layer wherein superlattice periodicity modulates the volume fraction of each switching distribution and thus the overall material response. This reveals that deterministic creation of artificial superlattices is an effective pathway for designing materials with enhanced responses to applied bias.

36 MATERIALS SCIENCE↗
DOE OSTI2022

PyOECP: A flexible open-source software library for estimating and modeling the complex permittivity based on the open-ended coaxial probe (OECP) technique

Here, we present PyOECP, a Python-based flexible open-source software for estimating and modeling the complex permittivity obtained from the open-ended coaxial probe (OECP) technique. The transformation of the measured reflection coefficient to complex permittivity is performed based on three different methods. The software library contains the dielectric spectra of common reference liquids, which can be used to transform the reflection coefficient into the dielectric spectra. Several Python routines that are commonly employed (e.g., SciPy and NumPy) in the field of science and engineering are required only so that the users can alter the software structure depending on their needs. The modeling algorithm exploits the Markov Chain Monte Carlo method for the data regression. The discrete relaxation models can be built by a proper combination of well-known relaxation models. In addition to these models, electrode polarization, a typical measurement artifact for interpreting dielectric spectra, can be incorporated into the modeling algorithm. A continuous relaxation model, which solves the Fredholm integral equation of the first kind (a mathematically ill-posed problem), is also included. This open-source software enables users to freely adjust the physical parameters to obtain physical insight into their materials under test and will be consistently updated for more accurate measurement and interpretation of dielectric spectra in an automated manner. This work describes the theoretical and mathematical background of the software, lays out the workflow, and validates the software functionality based on both synthetic and empirical data included in the software.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Small Molecule Inhibitor-Modulated Al 2 O 3 Atomic Layer Deposition on Monolayer MoS 2 for Controlled Nucleation

The integration of ultrathin dielectrics on two-dimensional (2D) semiconductors is essential for advancing beyond-Si electronics. However, the intrinsic inertness of van der Waals 2D basal planes remains a primary bottleneck to achieving uniform dielectric nucleation and growth. Here, in this study, we introduce a small molecule inhibitor (SMI)-modulated thermal atomic layer deposition (ALD) strategy, exemplified by aluminum oxide (Al 2 O 3 ) ALD on monolayer molybdenum disulfide (1L MoS 2 ) with acetic acid (HAc) SMI. The ABC-type sequence comprises HAc inhibitor (A), trimethylaluminum (TMA) precursor (B), and deionized H 2 O coreactant (C). In situ quartz crystal microbalance (QCM) studies reveal robust HAc adsorption on Al 2 O 3 and suppression of subsequent oxide growth on HAc-passivated surfaces. When applied to 1L MoS 2 , this inhibitory pathway enables HAc to selectively passivate nascent Al 2 O 3 nuclei formed on the MoS 2 surface, limiting their three-dimensional (3D) island coarsening and redirecting precursor adsorption toward the uncovered basal plane. Consequently, nearly continuous ultrathin (∼1.5 nm) Al 2 O 3 films are achieved on 1L MoS 2 with markedly improved uniformity compared to standard Al 2 O 3 ALD using TMA and H 2 O, as validated by atomic force microscopy (AFM), cross-sectional scanning transmission electron microscopy (STEM), and energy-dispersive X-ray spectroscopy (EDS). Density functional theory (DFT) calculations further provide atomistic insight into HAc-modulated Al 2 O 3 nucleation, corroborating the energetic preference of HAc for Al 2 O 3 over MoS 2 and attenuated TMA adsorption on HAc-passivated surfaces. Spatially resolved Raman spectroscopy also confirms that the HAc-modulated process preserves the structural integrity of 1L MoS 2 , with only minimal strain and doping perturbations observed after dielectric deposition. This SMI-modulated approach offers a broadly applicable framework for controlling ALD nucleation across various inhibitors, ALD chemistries, and 2D materials, opening opportunities for reliable dielectric integration in next-generation nanoelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Interactions between atmospheric pressure plasmas and metallic catalyst particles in packed bed reactors

Atmospheric-pressure plasmas sustained in packed bed reactors (PBRs) are being investigated for chemical conversion of gases and pollution control. Metallic catalysts added to the surfaces of the dielectric beads of PBRs can increase the energy efficiency and selectivity of chemical processes by reducing operating temperature and providing additional reaction pathways. In this paper, results from a computational investigation of plasma surface interactions between micron-scale metallic catalysts and humid-air plasmas in PBRs are discussed. Here we found that high plasma density regions form in the proximity of the metallic catalysts. These higher-density plasma regions were confirmed experimentally using ICCD imaging. The intense plasmas result from geometrical electric field enhancement and redistribution of charges within the conductive particles, leading to further enhancement. The high electric field at the triple points of the catalysts can produce electric field emission of electrons, which provides a pre-ionization source or additional source of electrons. These regions of high electric field and sources of electrons guide discharges towards the catalysts and increases fluxes of excited species, ions, electrons and photons to their surfaces. These fluxes are focused primarily at the triple points between the metal, dielectric and gas. As a result, the catalyst is locally heated, which could lead to further increased rates of thermocatalytic reactions on the surface. Surface roughness of the metal inclusions can lead to additional electric field enhancement, which changes the character of the discharges in the vicinity of the catalysts while reducing breakdown voltage.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Excitation of Bloch Surface Waves in Zero-Admittance Multilayers for High-Sensitivity Sensor Applications

The growing need for classical as well as quantum optical sensing places increasingly stringent requirements upon the desired characteristics of the engendered fields. Specifically, achieving superior field enhancement plays a critical role in applications ranging from chem-bio sensing, Raman and infrared spectroscopies to ion trapping and qubit control in emerging quantum-information science. Due to their low optical losses and ability to exhibit resonant field enhancements, all dielectric multilayers are emerging as an optical material system not only useful to classical photonics and sensing but also of potential to be integrated with quantum materials and quantum sensing. The recently introduced concept of zero-admittance layers [1] within dielectric multilayer materials, enables the creation and control of resonant fields orders of magnitude larger than the exciting field. Here, invoking the zero-admittance concept, we design, fabricate, and characterize an all-dielectric nonabsorbing stack and demonstrate the engendered huge field enhancement. Describing the fields in terms of Bloch surface waves, we connect the surface field to the semiperiodicity in the dielectric domains of the stack. As a specific application of the resonant field, we propose and demonstrate refractive-index sensing for the detection of trace amounts of an analyte. The results include a quantification of the sensitivity of the device with respect to the profile of the exciting field. The experimental results are shown to be in good agreement with theoretical calculations.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Dynamical origins of weakly coupled relaxor behavior in Sn-doped (Ba,Ca)TiO 3 -BiScO 3

The peculiar characteristics of relaxors, viz., a frequency-dependent dielectric permittivity peak and good functional properties (dielectric, electromechanical, electrocaloric, etc.), are attributed to nanoscale regions with correlated dipoles, or polar nanoregions (PNRs). However, the exact nature of PNRs and their contribution to relaxor behavior remains debatable. In recent years, solid solutions of BaTiO3-BiMeO3 (where Me is a metal), have emerged as an interesting system with characteristics in between that of relaxors and dipole glasses. Here, we have examined the atomistic origins of weakly coupled relaxor behavior, specifically with regard to formation of PNRs, in Sn-doped (1-x)(Ba,Ca)TiO 3-x BiScO 3 using macroscopic polarization and neutron dynamic pair distribution function measurements. We show that the short-range atomic correlations observed within the PNRs dynamically fluctuate with frequencies of the order of THz. Furthermore the composition-dependent dielectric and polarization behaviors are critically influenced by the relative stability of the atomic correlations near ~1 THz, while the instantaneous atomic correlations are largely independent of x. The current results are discussed based on a model of intrinsic local modes distributed in a dielectrically soft matrix.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Anisotropic Properties of Epitaxial Ferroelectric Lead-Free 0.5[Ba(Ti 0.8 Zr 0.2 )O 3 ]-0.5(Ba 0.7 Ca 0.3 )TiO 3 Films

As the energy demand is expected to double over the next 30 years, there has been a major initiative towards advancing the technology of both energy harvesting and storage for renewable energy. In this work, we explore a subset class of dielectrics for energy storage since ferroelectrics offer a unique combination of characteristics needed for energy storage devices. We investigate ferroelectric lead-free 0.5[Ba(Ti 0.8 Zr 0.2 )O 3 ]-0.5(Ba 0.7 Ca 0.3 )TiO 3 epitaxial thin films with different crystallographic orientations grown by pulsed laser deposition. We focus our attention on the influence of the crystallographic orientation on the microstructure, ferroelectric, and dielectric properties. Our results indicate an enhancement of the polarization and strong anisotropy in the dielectric response for the (001)-oriented film. The enhanced ferroelectric, energy storage, and dielectric properties of the (001)-oriented film is explained by the coexistence of orthorhombic-tetragonal phase, where the disordered local structure is in its free energy minimum.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Engineering Relaxor Behavior in (BaTiO 3 ) n /(SrTiO 3 ) n Superlattices

Complex-oxide superlattices provide a pathway to numerous emergent phenomena because of the juxtaposition of disparate properties and the strong interfacial interactions in these unit-cell-precise structures. This is particularly true in superlattices of ferroelectric and dielectric materials, wherein new forms of ferroelectricity, exotic dipolar textures, and distinctive domain structures can be produced. Here, in this study, relaxor-like behavior, typically associated with the chemical inhomogeneity and complexity of solid solutions, is observed in (BaTiO 3 ) n /(SrTiO 3 ) n (n = 4–20 unit cells) superlattices. Dielectric studies and subsequent Vogel–Fulcher analysis show significant frequency dispersion of the dielectric maximum across a range of periodicities, with enhanced dielectric constant and more robust relaxor behavior for smaller period n. Bond-valence molecular-dynamics simulations predict the relaxor-like behavior observed experimentally, and interpretations of the polar patterns via 2D discrete-wavelet transforms in shorter-period superlattices suggest that the relaxor behavior arises from shape variations of the dipolar configurations, in contrast to frozen antipolar stripe domains in longer-period superlattices (n = 16). Moreover, the size and shape of the dipolar configurations are tuned by superlattice periodicity, thus providing a definitive design strategy to use superlattice layering to create relaxor-like behavior which may expand the ability to control desired properties in these complex systems.

36 MATERIALS SCIENCE↗