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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 OSTI2016

Thin-film ferroelectric materials and their applications

Ferroelectric materials, because of their robust spontaneous electrical polarization, are widely used in various applications. Recent advances in modelling, synthesis and characterization techniques are spurring unprecedented advances in the study of these materials. In this Review, we focus on thin-film ferroelectric materials and, in particular, on the possibility of controlling their properties through the application of strain engineering in conventional and unconventional ways. We explore how the study of ferroelectric materials has expanded our understanding of fundamental effects, enabled the discovery of novel phases and physics, and allowed unprecedented control of materials properties. We discuss several exciting possibilities for the development of new devices, including those in electronic, thermal and photovoltaic applications, and transduction sensors and actuators. We conclude with a brief survey of the different directions that the field may expand to over the coming years.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Atomic layer deposition of environmentally benign SnTiO{sub x} as a potential ferroelectric material

Inspired by the need to discover environmentally friendly, lead-free ferroelectric materials, here the authors report the atomic layer deposition of tin titanate (SnTiO{sub x}) aiming to obtain the theoretically predicted perovskite structure that possesses ferroelectricity. In order to establish the growth conditions and probe the film structure and ferroelectric behavior, the authors grew SnTiO{sub x} films on the commonly used Si(100) substrate. Thin films of SnTiO{sub x} have been successfully grown at a deposition temperature of 200 °C, with a Sn/Ti atomic layer deposition (ALD) cycle ratio of 2:3 and postdeposition heat treatments under different conditions. X-ray photoelectron spectroscopy revealed excellent composition tunability of ALD. X-ray diffraction spectra suggested anatase phase for all films annealed at 650 and 350 °C, with peak positions shifted toward lower 2-theta angles indicating enlarged unit cell volume. The film annealed in O{sub 2} at 350 °C exhibited piezoresponse amplitude and phase hysteresis loops, indicative of the existence of switchable polarization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2006

Ferroelectric Material Application: Modeling Ferroelectric Field Effect Transistor Characteristics from Micro to Nano

All present ferroelectric transistors have been made on the micrometer scale. Existing models of these devices do not take into account effects of nanoscale ferroelectric transistors. Understanding the characteristics of these nanoscale devices is important in developing a strategy for building and using future devices. This paper takes an existing microscale ferroelectric field effect transistor (FFET) model and adds effects that become important at a nanoscale level, including electron velocity saturation and direct tunneling. The new model analyzed FFETs ranging in length from 40,000 nanometers to 4 nanometers and ferroelectric thickness form 200 nanometers to 1 nanometer. The results show that FFETs can operate on the nanoscale but have some undesirable characteristics at very small dimensions.

MacLeod, Todd, C.↗
DOE OSTI2020

Role of ferroelectric polarization during growth of highly strained ferroelectric materials

In ferroelectric thin films and superlattices, the polarization is intricately linked to crystal structure. Here we show that it can also play an important role in the growth process, influencing growth rates, relaxation mechanisms, electrical properties and domain structures. This is studied by focusing on the properties of BaTiO 3 thin films grown on very thin layers of PbTiO 3 using x-ray diffraction, piezoforce microscopy, electrical characterization and rapid in-situ x-ray diffraction reciprocal space maps during the growth using synchrotron radiation. Using a simple model we show that the changes in growth are driven by the energy cost for the top material to sustain the polarization imposed upon it by the underlying layer, and these effects may be expected to occur in other multilayer systems where polarization is present during growth. This motivates the concept of polarization engineering as a complementary approach to strain engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Retention of intermediate polarization states in ferroelectric materials enabling memories for multi-bit data storage

A homogeneous ferroelectric single crystal exhibits only two remanent polarization states that are stable over time, whereas intermediate, or unsaturated, polarization states are thermodynamically instable. Commonly used ferroelectric materials however, are inhomogeneous polycrystalline thin films or ceramics. To investigate the stability of intermediate polarization states, formed upon incomplete, or partial, switching, we have systematically studied their retention in capacitors comprising two classic ferroelectric materials, viz. random copolymer of vinylidene fluoride with trifluoroethylene, P(VDF-TrFE), and Pb(Zr,Ti)O{sub 3}. Each experiment started from a discharged and electrically depolarized ferroelectric capacitor. Voltage pulses were applied to set the given polarization states. The retention was measured as a function of time at various temperatures. The intermediate polarization states are stable over time, up to the Curie temperature. We argue that the remarkable stability originates from the coexistence of effectively independent domains, with different values of polarization and coercive field. A domain growth model is derived quantitatively describing deterministic switching between the intermediate polarization states. We show that by using well-defined voltage pulses, the polarization can be set to any arbitrary value, allowing arithmetic programming. The feasibility of arithmetic programming along with the inherent stability of intermediate polarization states makes ferroelectric materials ideal candidates for multibit data storage.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
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 OSTI2022

Experimental discovery of structure–property relationships in ferroelectric materials via active learning

Emergent functionalities of structural and topological defects in ferroelectric materials underpin an extremely broad spectrum of applications ranging from domain wall electronics to high dielectric and electromechanical responses. Many of these functionalities have been discovered and quantified via local scanning probe microscopy methods. However, the search has until now been based on either trial and error, or using auxiliary information such as the topography or domain wall structure to identify potential objects of interest on the basis of the intuition of operator or pre-existing hypotheses, with subsequent manual exploration. Here we report the development and implementation of a machine learning framework that actively discovers relationships between local domain structure and polarization-switching characteristics in ferroelectric materials encoded in the hysteresis loop. The hysteresis loops and their scalar descriptors such as nucleation bias, coercive bias and the hysteresis loop area (or more complex functionals of hysteresis loop shape) and corresponding uncertainties are used to guide the discovery of these relationships via automated piezoresponse force microscopy and spectroscopy experiments. As such, this approach combines the power of machine learning methods to learn the correlative relationships between high-dimensional data, as well as human-based physics insights encoded into the acquisition function. For ferroelectric materials, this automated workflow demonstrates that the discovery path and sampling points of on- and off-field hysteresis loops are largely different, indicating that on- and off-field hysteresis loops are dominated by different mechanisms. Here, the proposed approach is universal and can be applied to a broad range of modern imaging and spectroscopy methods ranging from other scanning probe microscopy modalities to electron microscopy and chemical imaging.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Optical subpicosecond nonvolatile switching and electron-phonon coupling in ferroelectric materials

Direct optical ferroelectric switching (FE switch) has the advantage of being ultrafast over the traditional FE switch, which relies on domain nucleation and growth. However, how to realize nonvolatility in such an optical FE switch poses a serious challenge. Time-dependent density-functional theory molecular dynamics study reveals that subpicosecond nonvolatile FE switches can be realized in GeTe and PbTiO 3 . Here, while optical tuning of the transition barrier and initiation of a directional atomic motion are crucial, the dephasing of the excited state holds the key for the realization of nonvolatility.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Dislocation-induced large local polarization inhomogeneity of ferroelectric materials

Dislocations in ferroelectrics play important roles in ferroelectricity, piezoelectricity, and dielectricity. However, the intrinsic charge-lattice coupling mechanism in ferroelectric crystals containing dislocations is still not well understood. Here, we report a large local polarization inhomogeneity of ~100 μCcm –2 induced by a single a[001] dislocation in the PbZr 0.2 Ti 0.8 O 3 /SrTiO 3 film/substrate heterostructure, the tensile region (~120 μCcm –2 ) and the compressive strain region (~21 μCcm –2 ) around the dislocation forms a butterfly-like area. Furthermore, this study reveals the dramatic effects of dislocations on local polarization and provides a strategy to manipulate the polarization magnitude and orientation of local polarization by defect engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Chapter 3 - Harvesting Thermal Energy with Ferroelectric Materials

Thermal energy is considered the ubiquitous form of energy as all other forms of energy ultimately degrade to thermal energy. Thermal to electrical energy conversion is currently an important method for electricity generation. The traditional power cycles, however, become technically and economically unviable when heat source temperature reduces below 100 °C. Thermal energy harvesting has been proposed as a viable alternative for low-grade thermal to electrical energy conversion. Thermal energy harvesting is a method of generating electricity using temperature-induced variations in material properties. It is particularly useful when the heat sources are available free-of-cost, either in the form of natural heat or waste heat. While there are several thermal energy harvesting techniques, pyroelectricity is the most promising as it can be used in situations where spatial thermal gradients are difficult to establish or the temperature of the heat source is changing. Despite the fact that the pyroelectric effect in ferroelectric materials has been known for past several decades, thermal energy harvesting using ferroelectric materials has not been much explored in the literature. In this chapter, we would explore various aspects of thermal energy harvesting using ferroelectric materials. We have first established the physics behind ferroelectricity, then provided a detailed description on ferroelectric thermal energy harvesting, discussed various ferroelectric thermodynamic cycles and devices proposed in the literature, and finally described various other emerging applications of ferroelectricity.

DIRECT ENERGY CONVERSION,MATERIALS SCIENCE,OTHER I↗
DOE OSTI2016

Voltage tunability of thermal conductivity in ferroelectric materials

A method to control thermal energy transport uses mobile coherent interfaces in nanoscale ferroelectric films to scatter phonons. The thermal conductivity can be actively tuned, simply by applying an electrical potential across the ferroelectric material and thereby altering the density of these coherent boundaries to directly impact thermal transport at room temperature and above. The invention eliminates the necessity of using moving components or poor efficiency methods to control heat transfer, enabling a means of thermal energy control at the micro- and nano-scales.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2016

Pinched hysteresis loop in defect-free ferroelectric materials

In addition to the single polarization-versus-electric field hysteresis loop that is characteristic of ferroelectrics and the double hysteresis loop that is known to occur in antiferroelectrics, a third kind of polarization-versus-electric field function has been reported in several systems. This third kind is commonly termed the “pinched” loop due to its unusual shape, and is typically believed to originate from the pinning of domain walls interacting with defects. In this work, using an atomistic effective Hamiltonian scheme, we demonstrate that such a belief has to be broadened since our simulations also yield pinched loops in defect-free ferroelectric materials, as a result of the occurrence of intermediate modulated phases exhibiting an inhomogeneous dipolar pattern leading to the coexistence of both ferroelectric and antiferroelectric orders.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA

Originating from a broken spatial inversion symmetry, ferroelectricity is a functionality of materials with an electric dipole that can be switched by external electric fields. Spontaneous polarization is a crucial ferroelectric property, and its amplitude is determined by the strength of polar structural distortions. Density functional theory (DFT) is one of the most widely used theoretical methods to study ferroelectric properties, yet it is limited by the levels of approximations in electron exchange-correlation. On the one hand, the local density approximation (LDA) is considered to be more accurate for the conventional perovskite ferroelectrics such as BaTiO 3 and PbTiO 3 than the generalized gradient approximation (GGA),which suffers from the so-called super-tetragonality error. On the other hand, GGA is more suitable for hydrogen-bonded ferroelectrics than LDA, which largely overestimates the strength of hydrogen bonding in general. We demonstrate here that the recently developed general-purpose strongly constrained and appropriately normed (SCAN) meta-GGA functional significantly improves over the traditional LDA/GGA for structural, electric, and energetic properties of diversely bonded ferroelectric materials with a comparable computational effort and thus enhances largely the predictive power of DFT in studies of ferroelectric materials. We also address the observed system-dependent performances of LDA and GGA for ferroelectrics from a chemical bonding point of view.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

A Bayesian approach to modeling diffraction profiles and application to ferroelectric materials

A new statistical approach for modeling diffraction profiles is introduced, using Bayesian inference and a Markov chain Monte Carlo (MCMC) algorithm. This method is demonstrated by modeling the degenerate reflections during application of an electric field to two different ferroelectric materials: thin-film lead zirconate titanate (PZT) of composition PbZr 0.3 Ti 0.7 O 3 and a bulk commercial PZT polycrystalline ferroelectric. Here, the new method offers a unique uncertainty quantification of the model parameters that can be readily propagated into new calculated parameters.

36 MATERIALS SCIENCE↗
NASA NTRS2007

Calligraphic Poling of Ferroelectric Material

Calligraphic poling is a technique for generating an arbitrary, possibly complex pattern of localized reversal in the direction of permanent polarization in a wafer of LiNbO3 or other ferroelectric material. The technique is so named because it involves a writing process in which a sharp electrode tip is moved across a surface of the wafer to expose the wafer to a polarizing electric field in the desired pattern. The technique is implemented by use of an apparatus, denoted a calligraphic poling machine (CPM), that includes the electrode and other components as described in more detail below.

Mohageg, Makan↗
DOE OSTI2020

Super-resolution and signal separation in contact Kelvin probe force microscopy of electrochemically active ferroelectric materials

In this work, imaging mechanisms in contact Kelvin probe force microscopy (cKPFM) are explored via information theory-based methods. Gaussian processes are used to achieve super-resolution in the cKPFM signal, effectively extrapolating across the spatial and parameter space. Tensor factorization is applied to reduce the multidimensional signal to the tensor convolution of the scalar functions that show a clear trending behavior with the imaging parameters. These methods establish a workflow for the analysis of the multidimensional datasets that can then be related to the relevant physical mechanisms. We also provide an interactive Google Colab notebook that goes through all the analyses discussed in the paper.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Symmetry relation database and its application to ferroelectric materials discovery

To investigate the displacive phase transition at the atomic scale, we have implemented a numerical algorithm to automate the detection of the symmetry relations between any two candidate crystal structures. Using this algorithm, here we systematically screen all possible polar–nonpolar structure pairs from the Materials Project database and establish a library of ~4500 pairs that can be connected through a continuous phase transition with small atomic displacements. From this database, we identify several new ferroelectric materials. In addition, the database may also be used in other areas, such as material structure prediction and new materials discovery.

36 MATERIALS SCIENCE↗