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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Switching off hydrogen-bond-driven excitation modes in liquid methanol

Hydrogen bonding plays an essential role on intermolecular forces, and consequently on the thermodynamics of materials defined by this elusive bonding character. It determines the property of a vital liquid as water as well as many processes crucial for life. The longstanding controversy on the nature of the hydrogen bond (HB) can be settled by looking at the effect of a vanishing HB interaction on the microscopic properties of a given hydrogen-bonded fluid. This task suits the capabilities of computer simulations techniques, which allow to easily switch off HB interactions. We then use molecular dynamics to study the microscopic properties of methanol, a prototypical HB liquid. Fundamental aspects of the dynamics of methanol at room temperature were contextualised only very recently and its rich dynamics was found to have striking analogies with that of water. The lower temperature (200 K) considered in the present study led us to observe that the molecular centre-of-mass dynamics is dominated by four modes. Most importantly, the computational ability to switch on and off hydrogen bonds permitted us to identify which, among these modes, have a pure HB-origin. This clarifies the role of hydrogen bonds in liquid dynamics, disclosing new research opportunities and unexplored interpretation schemes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Integrative Circuit-Host Modeling of a Genetic Switch in Varying Environments

Synthetic biology is advancing into a new phase where real-world applications are emphasized. There is hence an urgent need for mathematical modeling that can quantitatively describe the behaviors of genetic devices in natural, fluctuating environments. We utilize an integrative circuit-host modeling framework to examine the dynamics of a genetic switch and its host cell in varying environments. For both steady-state and transient cases, we find increasing nutrient reduces the bistability region of the phase space and eventually drives the switch from bistability to monostability. In response, cellular growth and proteome partitioning experience the same transition. Antibiotic perturbations cause the similar circuit and host responses as nutrient variations. However, one difference is the trend of growth rate, which augments with nutrient but declines with antibiotic levels. The framework provides a mechanistic scheme to account for both the dynamic and static characteristics of the circuit-host system upon environmental perturbations, underscoring the intimacy of gene circuits and their hosts and elucidating the complexity of circuit behaviors arising from environmental variations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Domain wall enabled steep slope switching in MoS2 transistors towards hysteresis-free operation

Abstract The device concept of ferroelectric-based negative capacitance (NC) transistors offers a promising route for achieving energy-efficient logic applications that can outperform the conventional semiconductor technology, while viable operation mechanisms remain a central topic of debate. In this work, we report steep slope switching in MoS 2 transistors back-gated by single-layer polycrystalline PbZr 0.35 Ti 0.65 O 3 . The devices exhibit current switching ratios up to 8 × 10 6 within an ultra-low gate voltage window of $$V_{{{\mathrm{g}}}} = \pm \! 0.5$$ V g = ± 0.5 V and subthreshold swing (SS) as low as 9.7 mV decade −1 at room temperature, transcending the 60 mV decade −1 Boltzmann limit without involving additional dielectric layers. Theoretical modeling reveals the dominant role of the metastable polar states within domain walls in enabling the NC mode, which is corroborated by the relation between SS and domain wall density. Our findings shed light on a hysteresis-free mechanism for NC operation, providing a simple yet effective material strategy for developing low-power 2D nanoelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

First-principles investigation of the resistive switching energetics in monolayer MoS 2 : insights into metal diffusion and adsorption

A deeper understanding of resistive switching (RS) in 2D materials is essential for advancing neuromorphic computing. The Dissociation-Diffusion-Adsorption (DDA) model offers a useful framework for probing RS mechanisms in non-volatile memory (NVM) and in-memory computing. We have employed first-principles density functional theory (DFT) to explore dissociation, diffusion, and adsorption phenomena within the DDA model, focusing on the interactions between exemplary metal atoms (Au, Ag, Cu) and monolayer MoS 2 . Nudged elastic band (NEB) calculations evaluated diffusion barriers in pristine and sulfur-vacancy MoS 2 . Charged systems were modeled to assess the impact of applied bias on migration pathways. We also examined metal dissociation from bulk electrodes and adsorption at S vacancies. Ag/MoS 2 shows the lowest dissociation barrier (~0.034 eV), while Au and Cu exhibit similar values (~0.32 eV). These insights highlight Ag as a promising candidate for low-energy RS applications and provide guidance for optimizing switching efficiency in 2D memory devices.

Atomistic models↗
DOE OSTI2025

Impact of CuInP 2 S 6 –metal interfaces on the stabilization of polar phases and polarization switching

The multifunctionality of two-dimensional ferroelectric CuInP 2 S 6 (CIPS) arises from the existence of multiple polar phases combined with a high ionic conductivity that facilitates polarization switching in unusual ways. The van der Waals (vdW) layered structure provides ultrathin flakes and ideal interfaces to integrate with other materials for microelectronics and neuromorphic elements. However, device integration necessitates metal contacts to read, write, or transmit signals. In this work, we find that different types of metal–CIPS interfaces strongly impact the stabilization of specific polar phases and the field-induced transitions between the polarization states. Cu electrodes initially suppress the piezoresponse, whereas, at CIPS–Ag interfaces, the electromechanical signal is increased. Under electric fields, the Cu electrodes, Ag electrodes and surrounding CIPS surfaces can show distinct switching behavior as different phases and polarization orientations are stabilized. These findings highlight that metal–CIPS interfaces provide the opportunity to optimize functional material properties.

Ferroelectrics and multiferroics↗
DOE OSTI2024

Probing ferroelectric domain structures and their switching dynamics in SrBi2Ta2O9 by in-situ electric biasing in transmission electron microscopy

Abstract Lead-free SrBi 2 Ta 2 O 9 (SBT) has been a promising ferroelectric material for various applications such as electronics and data storage due to its outstanding ferroelectric properties including high fatigue endurance and low leakage current. However, the atomic-scale domain structure and switching dynamics of ferroelectric SBT remain elusive. This study reveals that spontaneous polarization arises from canted bismuth-cation displacements, forming 90° and Ising-type 180° domain walls. Interestingly, topological pairs of ferroelectric vortex and antivortex connect ferroelectric boundaries where three domain walls converge. In situ electrical biasing transmission electron microscopy (TEM) reveals the dominance of 180° switching over 90°, where oxygen octahedral connectivity is protected by ferroelastic energy in the 90° domain wall. Consequently, all 180° domain walls and (anti)vortices are removed, leaving only 90° domain walls in the electrically poled states. Chemical deterioration along domain walls highlights vulnerability of SBT to ferroelectric fatigue. This study provides insight into crucial aspects for practical applications of SBT.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Non-Volatile Ferroelectric Switching of Ferromagnetic Resonance in NiFe/PLZT Multiferroic Thin Film Heterostructures

Magnetoelectric effect, arising from the interfacial coupling between magnetic and electrical order parameters, has recently emerged as a robust means to electrically manipulate the magnetic properties in multiferroic heterostructures. Challenge remains as finding an energy efficient way to modify the distinct magnetic states in a reliable, reversible and non-volatile manner. Here we report ferroelectric switching of ferromagnetic resonance in multiferroic bilayers consisting of ultrathin ferromagnetic NiFe and ferroelectric Pb 0.92 La 0.08 Zr 0.52 Ti 0.48 O 3 (PLZT) films, where the magnetic anisotropy of NiFe can be electrically modified by low voltages. Ferromagnetic resonance measurements confirm that the interfacial charge-mediated magnetoelectric effect is dominant in NiFe/PLZT heterostructures. Non-volatile modification of ferromagnetic resonance field is demonstrated by applying voltage pulses. The ferroelectric switching of magnetic anisotropy exhibits extensive applications in energy-efficient electronic devices such as magnetoelectric random access memories, magnetic field sensors and tunable radio frequency (RF)/microwave devices.

42 ENGINEERING↗
DOE OSTI2020

Structural evolution of two-dimensional silicates using a “bond-switching” algorithm

Silicates are the most abundant materials in the earth's crust. In recent years, two-dimensional (2D) versions of them grown on metal supports (known as bilayer silicates) have allowed their study in detail down to the atomic scale. These structures are self-containing. Furthermore, they are not covalently bound to the metal support but interact with it through van der Waals forces. Like their three-dimensional counterparts, the 2D-silicates can form both crystalline and vitreous structures. Furthermore, the interconversion between vitreous to crystalline structures has been experimentally observed at the nanoscale. While theoretical work has been carried out to try to understand these transformations, a limitation for ab initio methods, and even molecular dynamics methods, is the computational cost of studying large systems and long timescales. In this work, we present a simple and computationally inexpensive approach, that can be used to represent the evolution of bilayer silicates using a bond-switching algorithm. This approach allows reaching equilibrium ring size distributions as a function of a parameter that can be related to the ratio between temperature and the energy required for the bond-switching event. The ring size distributions are compared to experimental data available in the literature.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Imaging of voltage-controlled switching of magnetization in highly magnetostrictive epitaxial Fe–Ga microstructures

The magnetoelectric behavior of epitaxial Fe–Ga microstructures on top of a (001)-oriented PMN–PT piezoelectric substrate is imaged with magnetic X-ray microscopy. Additionally, the micron-scale strain distribution in PMN–PT is characterized by X-ray microdiffraction and examined with respect to the results of the Fe–Ga magnetoelectric switching. The magnetic reorientation of Fe–Ga is found to be strongly correlated with size, shape, and crystallographic orientation of the microstructures. In the case of square-shaped structures, size dictates the influence of the strain distribution on both the initialization of the ground state and on the magnetic reorientation during application of voltage. On the other hand, elliptical microstructures demonstrate completely different magnetic responses depending on the relative orientation of their long axis with respect to the crystallographic directions of the PMN–PT. This study demonstrates that engineering the behavior of highly magnetostrictive epitaxial microdevices is possible. It further elucidates that voltage-induced actuation can be largely tuned to achieve the desired type of magnetic switching ranging from vortex circulation reversal, domain wall motion, to a large rotation of magnetization. Because of the outstanding properties of the investigated material system, the reported findings are expected to be of great interest for the realization of next-generation energy-efficient magnetic memory and logic devices.

42 ENGINEERING↗
DOE OSTI2019

Deep‐learning‐based power distribution network switch action identification leveraging dynamic features of distributed energy resources

This study proposes a data‐driven approach for identifying switch actions in power distribution networks. Simulated micro‐phasor measurement unit data is utilised to train a convolutional neural network (CNN) model. The trained CNN model can identify multi‐phase multi‐switch actions. Instead of working as a blackbox, the proposed approach extracts the features from the hidden layers of the trained CNN for engineering interpretation and error check. In addition, a random‐forest‐based feature ranking algorithm is proposed to identify the most important features. The proposed approach is validated on the IEEE 123‐node feeder modelled in GridLAB‐D. The CNN model is built and trained using TensorFlow. The proposed approach achieves 96.57% identification accuracy.

42 ENGINEERING↗
DOE OSTI2014

Current dependence of spin torque switching rate based on Fokker-Planck approach

The spin torque switching rate of an in-plane magnetized system in the presence of an applied field is derived by solving the Fokker-Planck equation. It is found that three scaling currents are necessary to describe the current dependence of the switching rate in the low-current limit. The dependences of these scaling currents on the applied field strength are also studied.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Spin-orbit torque magnetization switching of a three-terminal perpendicular magnetic tunnel junction

We report on the current-induced magnetization switching of a three-terminal perpendicular magnetic tunnel junction by spin-orbit torque and its read-out using the tunnelling magnetoresistance (TMR) effect. The device is composed of a perpendicular Ta/FeCoB/MgO/FeCoB stack on top of a Ta current line. The magnetization of the bottom FeCoB layer can be switched reproducibly by the injection of current pulses with density 5 × 10{sup 11} A/m{sup 2} in the Ta layer in the presence of an in-plane bias magnetic field, leading to the full-scale change of the TMR signal. Our work demonstrates the proof of concept of a perpendicular spin-orbit torque magnetic memory cell.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Origin of attendant phenomena of bipolar resistive switching and negative differential resistance in SrTiO{sub 3}:Nb/ZnO heterojunctions

Epitaxial ZnO thin films were grown on SrTiO{sub 3}:Nb (NSTO) substrates by pulsed laser deposition. The NSTO/ZnO heterojunctions exhibit a typical rectification characteristic under a small voltage, while two attendant behaviors of bipolar resistive switching and negative differential resistance appear under a large voltage. The NSTO/ZnO heterojunctions show extremely weak resistance switching hysteresis without applying a forward bias. However, when the forward bias increases to some extent, the hysteresis becomes more and more prominent and negative differential resistance gradually appears. Furthermore, the high resistance state is obtained when sweeping from negative to positive voltage bias, and vice versa. We propose a model for these behaviors at NSTO/ZnO interface, in which the space charge region in ZnO is wide in high resistance state when the interface state is unoccupied, while the space charge region becomes narrower in low resistance state due to Fermi pinning when the interface state is completely occupied, and the low resistance state is remained until electrons are detrapped from the interface state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Towards forming-free resistive switching in oxygen engineered HfO{sub 2−x}

We have investigated the resistive switching behavior in stoichiometric HfO{sub 2} and oxygen-deficient HfO{sub 2−x} thin films grown on TiN electrodes using reactive molecular beam epitaxy. Oxygen defect states were controlled by the flow of oxygen radicals during thin film growth. Hard X-ray photoelectron spectroscopy confirmed the presence of sub-stoichiometric hafnium oxide and defect states near the Fermi level. The oxygen deficient HfO{sub 2−x} thin films show bipolar switching with an electroforming occurring at low voltages and low operating currents, paving the way for almost forming-free devices for low-power applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Ultrafast thermally induced magnetic switching in synthetic ferrimagnets

Synthetic ferrimagnets are composite magnetic structures formed from two or more anti-ferromagnetically coupled magnetic sublattices with different magnetic moments. Here, we report on atomistic spin simulations of the laser-induced magnetization dynamics on such synthetic ferrimagnets and demonstrate that the application of ultrashort laser pulses leads to sub-picosecond magnetization dynamics and all-optical switching in a similar manner as in ferrimagnetic alloys. Moreover, we present the essential material properties for successful laser-induced switching, demonstrating the feasibility of using a synthetic ferrimagnet as a high density magnetic storage element without the need of a write field.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Chiral-induced self-assembly sphere phase liquid crystal with fast switching time

A fluid self-assembly sphere phase (SP) of liquid crystal induced by chiral dopant is observed in a narrow temperature range between isotropic and blue phase or between isotropic and chiral nematic phase. The SP consists of three-dimensional twist spheres (3-DTSs) and disclinations among 3-DTSs. The temperature range of the SP has been broadened to more than 85 °C by stabilizing the disclinations with amorphous polymer chains. The electro-optical switching time of the polymer-stabilized SP is demonstrated in sub-millisecond with a low switching electric field of 4.4 V μm{sup −1}, which is of promising applications in displays, 3-D tunable photonic crystals, and phase modulators.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Humidity effects on tip-induced polarization switching in lithium niobate

In the last several decades, ferroelectrics have attracted much attention as perspective materials for nonlinear optics and data storage devices. Scanning probe microscopy (SPM) has emerged as a powerful tool both for studies of domain structures with nanoscale spatial resolution and for writing the isolated nanodomains by local application of the electric field. Quantitative analysis of the observed behavior requires understanding the role of environmental factors on imaging and switching process. Here, we study the influence of the relative humidity in the SPM chamber on tip-induced polarization switching. The observed effects are attributed to existence of a water meniscus between the tip and the sample surface in humid atmosphere. These results are important for a deeper understanding of complex investigations of ferroelectric materials and their applications and suggest the necessity for fundamental studies of electrocapillary phenomena at the tip-surface junction and their interplay with bias-induced materials responses.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Open-loop correction for an eddy current dominated beam-switching magnet

A beam-switching magnet and the pulsed power supply it requires have been developed for the Japan Proton Accelerator Research Complex. To switch bunched proton beams, the dipole magnetic field must reach its maximum value within 40 ms. In addition, the field flatness should be less than 5 × 10{sup −4} to guide each bunched beam to the designed orbit. From a magnetic field measurement by using a long search coil, it was found that an eddy current in the thick endplates and laminated core disturbs the rise of the magnetic field. The eddy current also deteriorates the field flatness over the required flat-top period. The measured field flatness was 5 × 10{sup −3}. By using a double-exponential equation to approximate the measured magnetic field, a compensation pattern for the eddy current was calculated. The integrated magnetic field was measured while using the newly developed open-loop compensation system. A field flatness of less than 5 × 10{sup −4}, which is an acceptable value, was achieved.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗