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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
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 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 OSTI2023

Unveiling the structure and electronic characteristics of amorphous GeS for high performance threshold switching

Ovonic threshold switching selectors are widely studied owing to the essential application in high density phase-change memory. Amorphous GeS is proposed as a potential candidate for the excellent performance. However, the knowledge of amorphous GeS is still insufficient up to date. Here, we have studied the structure and electronic characteristics of GeS in the amorphization process, by using ab initio molecular dynamics simulations. The results indicate that the amorphous GeS is mainly made up of Ge–S bonds. The Ge- and S-centered clusters are dominantly in the form of octahedral structures in liquid GeS. Furthermore, during the amorphization process, most of Ge-centered clusters become highly coordinated octahedrons while a small number of Ge-centered clusters change to tetrahedrons, and the S-centered clusters deviate from the octahedral structure gradually. In addition, the large bandgap and the relatively small mid-gap states in amorphous GeS lead to a high switching voltage.

42 ENGINEERING↗
DOE OSTI2024

Switching of electrochemical selectivity due to plasmonic field-induced dissociation

Electrochemical reactivity is known to be dictated by the structure and composition of the electrocatalyst–electrolyte interface. Here, we show that optically generated electric fields at this interface can influence electrochemical reactivity insofar as to completely switch reaction selectivity. We study an electrocatalyst composed of gold–copper alloy nanoparticles known to be active toward the reduction of CO 2 to CO. However, under the action of highly localized electric fields generated by plasmonic excitation of the gold–copper alloy nanoparticles, water splitting becomes favored at the expense of CO 2 reduction. Real-time time-dependent density functional tight binding calculations indicate that optically generated electric fields promote transient-hole-transfer-driven dissociation of the O─H bond of water preferentially over transient-electron-driven dissociation of the C─O bond of CO 2 . These results highlight the potential of optically generated electric fields for modulating pathways, switching reactivity on/off, and even directing outcomes.

Alcorn, Francis M.↗
DOE OSTI2024

Hamiltonian switching control of noisy bipartite qubit systems

Abstract We develop a Hamiltonian switching ansatz for bipartite control that is inspired by the quantum approximate optimization algorithm, to mitigate environmental noise on qubits. We demonstrate the control for a central spin coupled to bath spins via isotropic Heisenberg interactions, and then make physical applications to the protection of quantum gates performed on superconducting transmon qubits coupling to environmental two-level-systems (TLSs) through dipole-dipole interactions, as well as on such qubits coupled to both TLSs and a Lindblad bath. The control field is classical and acts only on the system qubits. We use reinforcement learning with policy gradient to optimize the Hamiltonian switching control protocols, using a fidelity objective for specific target quantum gates. We use this approach to demonstrate effective suppression of both coherent and dissipative noise, with numerical studies achieving target gate implementations with fidelities over 0.9999 (four nines) in the majority of our test cases and showing improvement beyond this to values of 0.999 999 999 (nine nines) upon a subsequent optimization by GRadient Ascent Pulse Engineering (GRAPE). We analyze how the control depth, total evolution time, number of environmental TLS, and choice of optimization method affect the fidelity achieved by the optimal protocols and reveal some critical behaviors of bipartite control of quantum gates.

Physics↗
DOE OSTI2022

Prey-switching to fishery discards does not compensate for poor natural foraging conditions in breeding albatross

Abstract Fishery discards supplement food for many seabirds, but the impacts of declining discards are poorly understood. Discards may be beneficial for some populations but have negative impacts by increasing bycatch risk or because they are junk-food. The Falkland Islands support > 70% of global black-browed albatross Thalassarche melanophris populations, which feed on discards. However, the effect of discards on population demographics, and implications of fishery management changes, are unknown. We analysed stomach contents of black-browed albatross chicks across eight breeding seasons (2004–2020) from New Island, Falkland Islands, to assess variation in discard consumption and how this relates to foraging conditions and breeding success. Across years, 68%–98% of samples contained natural prey, whilst 23%–88% of samples contained fishery discards. Discard consumption was positively related to fishery catches of hoki Macruronus magellanicus and sea surface temperature anomalies SSTA (°C), and negatively related to breeding success. These results suggest a diet-switching behaviour for Falkland Islands albatrosses, whereby birds switch from preferred natural prey to suboptimal discards when environmental conditions, and hence natural feeding opportunities, are unfavourable. Crucially, this study highlights that fishery discards do not compensate for poor natural foraging conditions for breeding albatrosses in the long term.

Kuepfer, Amanda (ORCID:0000000235598802)↗
DOE OSTI2022

Switching charge states in quasi-2D molecular conductors

Abstract 2D molecular entities build next-generation electronic devices, where abundant elements of organic molecules are attractive due to the modern synthetic and stimuli control through chemical, conformational, and electronic modifications in electronics. Despite its promising potential, the insufficient control over charge states and electronic stabilities must be overcome in molecular electronic devices. Here, we show the reversible switching of modulated charge states in an exfoliatable 2D-layered molecular conductor based on bis(ethylenedithio)tetrathiafulvalene molecular dimers. The multiple stimuli application of cooling rate, current, voltage, and laser irradiation in a concurrent manner facilitates the controllable manipulation of charge crystal, glass, liquid, and metal phases. The four orders of magnitude switching of electric resistance are triggered by stimuli-responsive charge distribution among molecular dimers. The tunable charge transport in 2D molecular conductors reveals the kinetic process of charge configurations under stimuli, promising to add electric functions in molecular circuitry.

Huang, Yulong (ORCID:0000000296160134)↗
DOE OSTI2025

Parameter extraction for a SPICE model of an hTron superconducting thermal switch

Efficiently simulating large circuits is crucial to the development of superconducting nanowire-based electronics. However, current simulation tools for this technology are not adapted to the scaling of circuit size and complexity. We focus on the multilayered heater-nanocryotron (hTron), a promising superconducting nanowire-based switch used in applications such as superconducting nanowire single-photon detector readout. Previously, the hTron was modeled using traditional finite-element methods, which fall short in simulating systems at a larger scale. An empirical-based method would be better adapted to this task, enhancing both simulation speed and agreement with experimental data. In this work, we perform switching current and activation delay measurements on 17 hTron devices. We then develop a method for extracting physical fitting parameters used to characterize the devices. We build a SPICE behavioral model that reproduces the static and transient device behavior using these parameters, and validate it by comparing its performance to a model developed in prior work, showing an improvement in simulation time by several orders of magnitude. Furthermore, our model provides circuit designers with a tool to help understand the hTron’s behavior during all design stages, thus enabling broader use of the hTron across various new areas of application.

Caloritronics↗
DOE OSTI2024

Local distortion driven magnetic phase switching in pyrochlore Yb 2 ( Ti 1 - x Sn x ) 2 O 7

While it is commonly accepted that the disorder induced by magnetic ion doping in quantum magnets usually generates a rugged free-energy landscape resulting in slow or glassy spin dynamics, the disorder/distortion effects associated with nonmagnetic ion sites doping are still illusive. Here, using AC susceptibility measurements, we show that the mixture of Sn/Ti on the nonmagnetic ion sites of pyrochlore Yb 2 ⁢(Ti 1-x⁢ Sn x ) 2⁢ O 7 induces an antiferromagnetic ground state despite both parent compounds, Yb 2 ⁢Ti 2 ⁢O 7 and Yb 2 ⁢Sn 2⁢ O 7 , order ferromagnetically. Local structure studies through neutron total scattering reveals the local distortion in the nonmagnetic ion sites and its strong correlation with the magnetic phase switching. Further, our study demonstrates the local distortion as induced by the nonmagnetic ion site mixture could be a new path to achieve magnetic phase switching, which has been traditionally obtained by external stimuli such as temperature, magnetic field, pressure, strain, light, etc.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Quantum graph models for transport in filamentary switching

The formation of metallic nanofilaments bridging two electrodes across an insulator is a mechanism for resistive switching. Examples of such phenomena include atomic synapses, which constitute a distinct class of memristive devices the behavior of which is closely tied to the properties of the filament. Until recently, experimental investigation of the low-temperature regime and quantum transport effects has been limited. However, with growing interest in understanding the true impacts of the filament on device conductance, comprehending quantum effects has become crucial for quantum neuromorphic hardware. Here, we discuss quantum transport resulting from filamentary switching in a narrow region where the continuous approximation of the contact is not valid, and only a few atoms are involved. In this scenario, the filament can be represented by a graph depicting the adjacency of atoms and the overlap between atomic orbitals. Using the theory of quantum graphs with locally diffusive node scattering, we calculate the scattering amplitude of charge carriers on this graph and explore the interplay between filamentary formation and quantum transport effects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Phase Switching as the Origin of Large Piezoelectric Response in Organic-Inorganic Perovskites: A First-Principles Study

Piezoelectrics are critical functional components of many practical applications such as sensors, ultrasonic transducers, actuators, medical imaging, telecommunications. So far, the best performing piezoelectrics are ferroelectric ceramics, many of which are toxic, heavy, hard, and cost-ineffective. Recently, a groundbreaking discovery of extraordinarily large piezoelectric coefficients in the family of organic-inorganic perovskites gave a hope for a cheaper, environmentally friendly, inexpensive, light-weight and flexible alternative. However, the origin of such response in organic-inorganic ferroelectrics whose spontaneous polarization is an order of magnitude smaller than for inorganic counterparts remains unclear. In this study we employ first-principles simulations to predict that the mechanism associated with large piezoelectric constants is of extrinsic origin and associated with switching between the stable phase and previously overlooked energetically competitive metastable phase that can be stabilized by the external stress. Here, the phase switching changes the polarization direction and, therefore, gives origin to large piezoelectric response, similar to PbZr$_{1-x}$Ti$_x$O$_3$ near morphotropic phase boundary. Existence of such metastable phases is likely to manifest as the dynamical molecular disorder above the Curie temperature and, therefore, could be intrinsic to the entire family of organic-inorganic ferroelectrics with such disorder.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Phase Switch Driven by the Hidden Half-Ice, Half-Fire State in a Ferrimagnet

The notion of “half fire, half ice” was recently introduced to describe an exotic macroscopic ground-state degeneracy emerging in a ferrimagnet under the critical magnetic field, in which the “hot” spins are fully disordered on the sublattice with smaller magnetic moments and the “cold” spins are fully ordered on the sublattice with larger magnetic moments. Here, we further point out that this state has a twin named “half ice, half fire” in which the hot and cold spins switch positions. The new state is an excited state—thus hidden in the ground-state phase diagram—and is robust with respect to the interactions that destroy the half-fire, half-ice state. We demonstrate with exact results how this hidden state can drive phase switching at desirable finite temperature, even for the one-dimensional Ising model where phase transition at finite temperature is forbidden. Finally, we suggest that our findings may open a new door to the understanding and controlling of phase competition and transition in unconventional frustrated systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Optimal Modulation and DM Filter Design for a High Switching Frequency Single-Stage Microinverter

This paper presents an optimal modulation and systematic filter design approach for a single-stage dual-active-bridge (DAB) based dc-ac microinverter to achieve improved differential-mode (DM) noise performance for electromagnetic interference (EMI) tests. As DM filters contribute significantly to the overall converter volume, the main objective of this work is to leverage the degrees of freedom in the DAB converters to effectively attenuate the EMI noise. In addition, the DM filter design method needs to ensure near unity power factor converter operation. To achieve these targets, this paper analyzes three modulation strategies based on fixed or variable switching frequency operation where the different control modulation variables are varied to find the simulated DM noise spectrum. Based on the required DM attenuation, a constrained optimization problem is formulated to determine minimal DM filter parameters. Simulation results show that a spread spectrum approach with variable switching frequency is shown to minimize the DM EMI attenuation effort by spreading the noise profile. A fully GaN 400 W hardware prototype demonstrated the spread-sprectrum approach.

14 SOLAR ENERGY↗
DOE OSTI2023

Open Circuit Switch Fault Management Method of a Multi-Phase Synchronous Buck Converter for EV Charging Application

Multi-phase synchronous buck converter (MSBC) is becoming popular for the electric vehicle (EV) charging application because of its higher efficiency, smaller passive component sizes, bidirectional power flow, and output current ripple reduction through interleaving. This converter also provides higher reliability than the traditional single phase converter since its modular structure enables fault tolerant operation. Fault management in the converter requires the detection of switch fault, shut down of the faulty phase, and reconfiguration of the PWM signals for the healthy phases to avoid circulating current and high output current ripple. In addition, it is desirable that the fault management method can be implemented using the micro-controller unit (MCU) or digital signal processor (DSP), which are widely used to control power converters. This paper presents a fault management method for detecting switch faults and reconfiguring healthy phases using a DSP. The method is validated through simulations and experiments using a commercial off-the-shelf power stack.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Switching-Cycle-Based Startup for Grid-tied Inverters

This paper presents a novel switching cycle-based startup approach that eliminates the need for voltage sensors and phase-locked loops. Here, the proposed method surpasses the bandwidth limitations inherent in traditional PLL-based synchronization techniques and attains grid synchronization of the inverter within two switching cycles. Despite the absence of voltage sensors and PLLs, this synchronization is achieved without inrush currents. Furthermore, the startup method does not necessitate the addition of any hardware or an increase in software complexity. Simulation and experimental results are presented to verify the effectiveness of the proposed method.

42 ENGINEERING↗