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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 OSTI2022

Discovering mechanisms for materials microstructure optimization via reinforcement learning of a generative model

Abstract The design of materials structure for optimizing functional properties and potentially, the discovery of novel behaviors is a keystone problem in materials science. In many cases microstructural models underpinning materials functionality are available and well understood. However, optimization of average properties via microstructural engineering often leads to combinatorically intractable problems. Here, we explore the use of the reinforcement learning (RL) for microstructure optimization targeting the discovery of the physical mechanisms behind enhanced functionalities. We illustrate that RL can provide insights into the mechanisms driving properties of interest in a 2D discrete Landau ferroelectrics simulator. Intriguingly, we find that non-trivial phenomena emerge if the rewards are assigned to favor physically impossible tasks, which we illustrate through rewarding RL agents to rotate polarization vectors to energetically unfavorable positions. We further find that strategies to induce polarization curl can be non-intuitive, based on analysis of learned agent policies. This study suggests that RL is a promising machine learning method for material design optimization tasks, and for better understanding the dynamics of microstructural simulations.

36 MATERIALS SCIENCE↗
NASA NTRS2002

Simulation Model of A Ferroelectric Field Effect Transistor

An electronic simulation model has been developed of a ferroelectric field effect transistor (FFET). This model can be used in standard electrical circuit simulation programs to simulate the main characteristics of the FFET. The model uses a previously developed algorithm that incorporates partial polarization as a basis for the design. The model has the main characteristics of the FFET, which are the current hysterisis with different gate voltages and decay of the drain current when the gate voltage is off. The drain current has values matching actual FFET's, which were measured experimentally. The input and output resistance in the model is similar to that of the FFET. The model is valid for all frequencies below RF levels. A variety of different ferroelectric material characteristics can be modeled. The model can be used to design circuits using FFET'S with standard electrical simulation packages. The circuit can be used in designing non-volatile memory circuits and logic circuits and is compatible with all SPICE based circuit analysis programs. The model is a drop in library that integrates seamlessly into a SPICE simulation. A comparison is made between the model and experimental data measured from an actual FFET.

MacLeod, Todd C.↗
DOE OSTI2024

3D Ferroelectric Phase Field Simulations of Polycrystalline Multi‐Phase Hafnia and Zirconia Based Ultra‐Thin Films

Abstract HfO 2 – and ZrO 2 –based ferroelectric thin films have emerged as promising candidates for the gate oxides of next‐generation electronic devices. Recent work has experimentally demonstrated that a tetragonal/orthorhombic (t/o‐) phase mixture with partially in‐plane polarization can lead to negative capacitance (NC) stabilization. However, there is a discrepancy between experiments and the theoretical understanding of domain formation and domain wall motion in these multi‐phase, polycrystalline materials. Furthermore, the effect of anisotropic domain wall coupling on NC has not been studied so far. Here, 3D phase field simulations of HfO 2 – and ZrO 2 –based mixed‐phase ultra‐thin films on silicon are applied to understand the necessary and beneficial conditions for NC stabilization. It is found that smaller ferroelectric grains and a larger angle of the polar axis with respect to the out‐of‐plane direction enhances the NC effect. Furthermore, it is shown that theoretically predicted negative domain wall coupling even along only one axis prevents NC stabilization. Therefore, it is concluded that topological domain walls play a critical role in experimentally observed NC phenomena in HfO 2 – and ZrO 2 –based ferroelectrics.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2023

Investigation of local distortion effects on X-ray absorption of ferroelectric perovskites from first principles simulations

Understanding the role of ferroelectric polarization in modulating the electronic and structural properties of crystals is critical for advancing these materials for overcoming various technological and scientific challenges. However, due to difficulties in performing experimental methods with the required resolution, or in interpreting the results of methods therein, the nanoscale morphology and response of these surfaces to external electric fields has not been properly elaborated. Here, in this work, we investigate the effect of ferroelectric polarization and local distortions in a BaTiO 3 perovskite, using two widely used computational approaches which treat the many-body nature of X-ray excitations using different philosophies, namely the many-body, delta-self-consistent-field determinant (mb-ΔSCF) and the Bethe–Salpeter equation (BSE) approaches. We show that in agreement with our experiments, both approaches consistently predict higher excitations of the main peak in the O–K edge for the surface with upward polarization. However, the mb-ΔSCF approach mostly fails to capture the L 2,3 separations at the Ti–L edge, due to the absence of spin–orbit coupling in Kohn–Sham density functional theory (KS-DFT) at the generalized gradient approximation level. On the other hand, and most promising, we show that application of the GW/BSE approach successfully reproduces the experimental XAS, both the relative peak intensities as well as the L 2,3 separations at the Ti–L edges upon ferroelectric switching. Thus simulated XAS is shown to be a powerful method for capturing the nanoscale structure of complex materials, and we underscore the need for many-body perturbation approaches, with explicit consideration of core-hole and multiplet effects, for capturing the essential physics in these systems.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Analytical model and dynamical phase-field simulation of terahertz transmission across ferroelectrics

Here, we theoretically investigate the steady-state transmission of continuous terahertz (THz) wave across a freestanding ferroelectric slab. Based on the Landau-Ginzburg-Devonshire theory of ferroelectrics and the coupled equations of motion for polarization and electromagnetic (EM) waves, we derive the analytical expressions of the frequency- and thickness-dependent dielectric susceptibility and transmission coefficient at the thin slab limit in the harmonic excitation regime. When the slab thickness is much smaller than the THz wavelength in the ferroelectric, the analytical predictions agree well with the numerical simulations from a dynamical phase-field model that incorporates the coupled dynamics of strain, polarization, and EM wave in multiphase systems. At larger thicknesses, the transmission is mainly determined by the frequency-dependent attenuation of THz waves in the ferroelectric and the formation of a standing polarization/THz wave. Our results advance the understanding of the interaction between THz wave and ferroelectrics and suggest the potential of exploiting ferroelectrics to achieve low-heat-dissipation, nonvolatile voltage modulation of THz transmission for high-data-rate wireless communication.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Analyzing barium titanate TiO2 surface interactions with tert-butylphosphonic acid using density functional theory

Abstract Barium titanate (BTO) is a widely researched ferroelectric useful for energy storage. While BTO’s surface chemistry is commonly studied using density functional theory, little has been published on the TiO2 surface. Here, we determined that BTO’s surface response can be decoupled from the ferroelectric response by using a pre-optimized ferroelectric slab and allowing only the top three atomic z-layers to respond to ligand binding. Multiple favorable binding modes were identified for hydrogen, hydroxyl, water, and tert-butyl phosphonic acid on BTO’s TiO 2 surface. Of these ligands, tBuPA dominates surface binding with binding energies as low as − 2.61 eV for its nine configurations. Graphical abstract

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2005

Characteristics Of Ferroelectric Logic Gates Using a Spice-Based Model

A SPICE-based model of an n-channel ferroelectric field effect transistor has been developed based on both theoretical and empirical data. This model was used to generate the I-V characteristic of several logic gates. The use of ferroelectric field effect transistors in memory circuits is being developed by several organizations. The use of FFETs in other circuits, both analog and digital needs to be better understood. The ability of FFETs to have different characteristics depending on the initial polarization can be used to create logic gates. These gates can have properties not available to standard CMOS logic gates, such as memory, reconfigurability and memory. This paper investigates basic properties of FFET logic gates. It models FFET inverter, NAND gate and multi-input NAND gate. The I-V characteristics of the gates are presented as well as transfer characteristics and timing. The model used is a SPICE-based model developed from empirical data from actual Ferroelectric transistors. It simulates all major characteristics of the ferroelectric transistor, including polarization, hysteresis and decay. Contrasts are made of the differences between FFET logic gates and CMOS logic gates. FFET parameters are varied to show the effect on the overall gate. A recodigurable gate is investigated which is not possible with CMOS circuits. The paper concludes that FFETs can be used in logic gates and have several advantages over standard CMOS gates.

MacLeod, Todd C.↗
NASA NTRS2001

Comparison of the Experimental Performance of Ferroelectric CPW Circuits with Method of Moment Simulations and Conformal Mapping

Experimental measurements of coplanar waveguide (CPW) circuits atop thin films of ferroelectric Ba(x)Sr(1-x)TiO3 (BST) were made as a function bias from 0 to 200 V and frequency from 0.045 to 20 GHz. The resulting phase shifts are compared with method of moments electromagnetic simulations and a conformal mapping analysis to determine the dielectric constant of the BST films. Based on the correlation between the experimental and the modeled data, an analysis of the extent to which the electromagnetic simulators provide reliable values for the dielectric constant of the ferroelectric in these structures has been performed. In addition, to determine how well the modeled data compare with experimental data, the dielectric constant values were also compared to low frequency measurements of interdigitated capacitor circuits on the same films. Results of these comparisons will be presented.

VanKeuls, Fred W.↗
DOE OSTI2020

Large spin splittings due to the orbital degree of freedom and spin textures in a ferroelectric nitride perovskite

First-principles simulations are conducted to predict that ferroelectric nitride perovskite LaWN 3 not only exhibits large spin splittings (2.7 eV Å) but also possesses unique spin textures for some of its conduction levels. Such spin splittings around the Γ and L points cannot be interpreted as a typical mixture of Rashba or Dresselhaus configurations but rather require the development of four-band $\textit{k ∙ p}$ models with high-order terms. We further identify that, for some bands, spin splittings can be greatly contributed by the pure orbital degree of freedom (PODF), a unique character of our four-band Hamiltonian compared to the traditional two-band version. The concept of PODF-enhanced spin splittings paves a way for designing materials with large spin splittings. Moreover, the energy levels possessing such large splittings and complex spin textures can be brought close to the conduction-band minimum by applying epitaxial strain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Negative capacitance regime in ferroelectrics demystified from nonequilibrium molecular dynamics

Negative capacitance regime in ferroelectrics is associated with the negative slope in the dependence of the polarization on electric field and is prohibited by the laws of equilibrium thermodynamics. Very recently, it developed into a controversial but very productive area with a promise for next generation low-power transistors. At least, in part, the controversies arise from the lack of direct experimental insight into the mechanism for such phenomena. Although the experimental insight is, indeed, challenging at present, we probe the effect in ferroelectric PbTiO 3 bulk and a thin film with realistic first-principles-based nonequilibrium molecular dynamics simulations which model most closely experimental conditions. Here, the following insights emerge from the simulations: (i) the ferroelectric never enters the thermodynamically forbidden region even under extreme rates of electric-field application; (ii) the negative slope naturally arises when the compensating charge is either scarce or slowed down by the external circuitry; (iii) the negative slope is well controlled by the interplay between the applied step pulse field and the amount of the screening charge. The latter can be used to design the negative capacitance regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Domain patterns and super-elasticity of freestanding BiFeO 3 membranes via phase-field simulations

Super-elasticity of functional ferroelectric oxides offers promises for integrating ferroelectric films into flexible electronics. However, super-elastic deformation is a complex phenomenon related to possibly multiple concurrent mechanisms. Fundamentally understanding how multiple mechanisms contribute to the super-elasticity of ferroelectric oxides is crucial to realizing their potential flexible electronic applications. In this study, we employ phase-field simulations to model the dynamics of ferroelectric domain patterns of freestanding BiFeO 3 membranes to understand the origin of their super-elasticity under substantial bending deformation (5% strain). It is demonstrated that both a reversible Rhombohedral-Tetragonal (R-T) phase transition and a nearly reversible domain evolution of BiFeO 3 membranes contribute to accommodating the large deformation and thus their super-elasticity. The dynamics of domain evolution also reveal the formation of an exotic ferroelectric vortex and polarization rotation before the phase transition. We constructed a diagram of phases and domain patterns as a function of the membrane thickness and bending angle, which allows one to readily predict the emergence of T phase and ferroelectric vortex in bent BFO membranes. These results not only provide fundamental understanding of mesoscale super-elastic mechanisms but also reveal exotic domain states of ferroelectric membranes.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Multiwavelength anomalous X-ray diffraction for combined imaging of atomic displacement and strain

The X-ray Bragg coherent diffractive imaging (CDI) technique assumes that the structure factor holds constant over the measured crystal. This approximation breaks down for materials exhibiting variations in the unit-cell configuration, such as piezo- and ferroelectrics. In that case, the strain field cannot be reliably determined from the reconstruction because the lattice deformation and the structure factor contribute concomitantly. Proposed here is a solution to this problem achieved by combining Bragg CDI and the multiwavelength anomalous diffraction approach that measures a Friedel pair of reflections at two different photon energies near an absorption edge. Comparing the obtained reconstructions with a parametric model that includes calculating the scattering amplitude as a function of wavelength and the unit-cell configuration, the contributions of the lattice deformation and the structure factor are separated. Simulations of the ferroelectric material BaTiO 3 demonstrate the possibility of simultaneous probing of the strain and displacement of the Ti atoms. The proposed method opens up an opportunity to apply coherent X-ray diffraction for nanoscale-resolved 3D mapping of polarization domains in micro- and nanocrystals.

lattice deformation↗
DOE OSTI2023

A Graph Dynamical neural network approach for decoding dynamical states in ferroelectrics.

Ferroelectric materials such as BaTiO 3 show tremendous potential for emerging advances in memory devices, particular neuromorphic type devices. High density of memory can be obtained by stabilising polar domain walls at the nanoscale, regions of discontinuity between the well-defined polarization order parameter, but little is known about what controls their structure and dynamics in real nanoscale materials. Indeed, chiral polar domain walls have been observed in heterogeneous ferroelectrics, such as oxygen-deficient BaTiO 3 , but very little is known about how such polar-domains walls interact with defects. Indeed, a critical understanding of how dynamics of domain-walls depend on point-defects is crucial to create engineered ferroelectric memory devices. For this work, we perform large-scale simulations of nansocale domain-wall dynamics in pristine and defective BaTiO 3 using reactive force-field developed by us earlier (Phys. Chem. Chem. Phys., 2019, 21, 18240–18249), and capture their dynamical dependence on point defects using a graph dynamical neural-network approach, which we adapted to interrogate solids with well-defined order-parameters, and implemented using Pytorch based libraries. Our machine learning (ML) approach goes beyond the traditional post-processing methods to capture both spatial and temporal heterogeneities of large-scale molecular dynamics simulations of complex defective ferroelectric oxide materials. We crucially find that isolated oxygen vacancies introduce very localized spatial regions (~1–2 unit-cell in length) that show slow dipole relaxation due to formation of defect-dipoles, and that these defect-dipoles in turn slow the intrinsic dynamics of domain walls. Further, the roughness of domain walls, also influenced by vacancies, introduce dynamic heterogeneity along the domain-wall. As such we find a novel mechanism by which quenched disorder due to defects introduce dynamic heterogeneity thereby influencing response to external fields (particularly time varying fields) in a ferroelectric. Our study also emphasizes the need for creating digital twins of dynamical quantities to achieve autonomous in operando control of nanoscale switching.

42 ENGINEERING↗
DOE OSTI2023

Kibble–Zurek scaling of nonequilibrium phase transition in barium titanate

Far-from-equilibrium phase transition dynamics is one of the grand challenges in modern materials science. A theoretical landmark is the Kibble–Zurek (KZ) scaling to describe the relationship between the temperature quenching rate and the resulting defect density in the vicinity of symmetry-breaking phase transformations. Despite the confirmation of the KZ scaling in ferroic perovskite materials and macroscopic simulations, its atomistic mechanisms remain elusive. Here, we demonstrate the KZ scaling using all-atom molecular dynamics simulations for a prototypical ferroelectric perovskite, barium titanate, with the scaling exponent corresponding to the theoretical prediction for rapid quenching. Simulated diffuse neutron scattering data are presented to guide future experiments.

Physics↗
DOE OSTI2020

Alignment of Polarization against an Electric Field in van der Waals Ferroelectrics

Polarization in ferroelectrics can be switched in the direction of an applied electric field by dipole reorientation, enabling numerous applications and fundamental phenomena. In this study, we demonstrate that, in the van der Waals (vdW) layered ferrielectric Cu In P 2 S 6 , a unique mechanism exists where polarization aligns against the direction of the applied electric field, seemingly in violation of the fundamental properties of a dipolar solid. The mechanism is the result of the electric field driving the Cu atoms unidirectionally across the vdW gaps, which is distinctively different from dipole reorientation. The crossing of Cu atoms is the fundamental process of ionic conductivity, yet it is compatible with the existence of polarization. These phenomena are confirmed by nanoscale imaging and spectroscopy of ferroelectric capacitors, coupled with dynamic density-functional-theory simulations. The symbiotic relationship of ferroelectric and ionic phenomena enables alternative approaches to control polarization and necessitates a change in perspective on nucleation, domain-wall dynamics, and other ferroelectric and electromechanical characteristics in material systems where ionic and ferroelectric phenomena manifest.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Phase-field-guided design of record-high piezoelectricity and discovery of simultaneous high light transparency and high piezoelectricity in relaxor ferroelectrics

Here, the phase-field method has been extensively applied to predicting the domain structures and their responses to external fields and understanding experimentally observed domain states under different electromechanical conditions in ferroelectric heterostructures. This article highlights the successful examples of phase-field applications in guiding the design of relaxor ferroelectric ceramics and crystals with record-high piezoelectricity and the discovery of simultaneous high light transparency and piezoelectricity of relaxor ferroelectric crystals for a wide range of biomedical, robotics, and optoelectronics applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Coexistence of antiferrodistortive and polar order in a superconducting SrTi⁢O 3 film

Strontium titanate (SrTiO 3 ) can exhibit multiple orders, including superconductivity, an antiferrodistortive instability and ferroelectricity. The cooperation or competition between these orders in samples that undergo all three transitions is of great fundamental interest. Here we report scanning transmission electron microscopy imaging of the antiferrodistortive and ferroelectric structural distortions in a compressively strained SrTiO 3 film that was previously shown to become superconducting at ~ 410 mK. The experiments are complemented by first-principles simulations. Unlike the polar ferroelectric phase, which is suppressed by dopants, the antiferrodistortive order is insensitive to the presence of the free carriers. The single domain nature of the antiferrodistortive phase excludes any role of antiferrodistortive domain walls in the superconductivity. Furthermore, a previously reported low temperature resistance anomaly is associated with the ferroelectric transition, not the antiferrodistortive transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗