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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Structural measurement of electron-phonon coupling and electronic thermal transport across a metal-semiconductor interface

Scattering of energetic charge carriers and their coupling to lattice vibrations (phonons) in dielectric materials and semiconductors are crucial processes that determine the functional limits of optoelectronics, photovoltaics, and photocatalysts. The strength of these energy exchanges is often described by the electron-phonon coupling coefficient, which is difficult to measure due to the microscopic time- and length-scales involved. In the present study, we propose an alternate means to quantify the coupling parameter along with thermal boundary resistance and electron conductivity by performing a high angular-resolution time-resolved X-ray diffraction measurement of propagating lattice deformation following laser excitation of a nanoscale, polycrystalline metal film on a semiconductor substrate. Our data present direct experimental evidence for identifying the ballistic and diffusive transport components occurring at the interface, where only the latter participates in thermal diffusion. This approach provides a robust measurement that can be applied to investigate microscopic energy transport in various solid-state materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Thickness and strain dependence of piezoelectric coefficient in BaTiO 3 thin films

We explore the thickness dependence of the converse piezoelectric coefficient (d 33 ) in epitaxial thin films of BaTiO 3 (BTO) grown on (001) SrTiO 3 substrates. Piezoresponse force microscope was performed using an atomic force microscope equipped with an interferometric displacement sensor allowing direct quantification of electromechanical coupling coefficients in BTO free from unwanted background contributions. We find that 80-nm-thick films exhibit a d 33 of ~20.5pm/V, but as the thickness is reduced, the d 33 reduces to less than 2 pm/V for a 10 nm film. To explain the atomistic origin of the effect, we performed molecular dynamics simulations with a recently developed ab initio-derived reactive force field, constructed using the ReaxFF framework. Simulations predict that under applied electric fields thin films of BaTiO 3 show an increasing thickness, with compressive strain, of the region screening the depolarization-field. This study confirms quantitatively the drop in piezoelectric performance in BTO ultrathin films and again highlights the importance of the screening mechanisms when films approach the ultrathin limits in dictating the functional behaviors.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Lithiation bridged molecular conducting magnets

Combining ferromagnetism and metallic conductivity has been extensively studied in contemporary materials science. However, building such multifunctionalities in molecular chemistry is particularly challenging, on which two collective properties are long considered as mutually exclusive. Here, we report molecular conducting magnet consisting of two-dimensional graphene and molecular planar magnetic networks bridged by electrochemical lithiation, exhibiting the co-existence of distinct magnetism and conductivity and magneto-electric coupling effects. Here, the room temperature magnetoresistance and magnetoelectric coupling coefficient of such complex solid reach 10.7% and 1.77 V/Oe cm, respectively, which can be further tailored by modulating the interaction between graphene and molecular magnetic network. In addition, the graphene passivation simultaneously introduces environmental stability of molecular mag-nets. The electrochemical lithiation offers a pathway towards coupling magnetism and conductivity in molecular complexes.

2D organic complexes↗
DOE OSTI2026

Microstructural Topology as a Prescriptor for Quantum Coherence: Towards A Unified Framework for Decoherence in Superconducting Qubits

In superconducting quantum circuits, decoherence improvements are frequently obtained through process interventions that simultaneously modify surface chemistry, microstructural topology, and device geometry, leaving mechanistic attribution structurally underdetermined. Predictive materials engineering requires measurable structural statistics to be separated from geometry-dependent coupling coefficients into independently testable factors. We introduce the concept of classical and quantum microstructure. In that context, we formulate a channel-wise separable framework for decoherence in superconducting transmon qubits in which each loss channel is described by a reduced prescriptor. Here, a channel-specific microstructural state variable is determined independently of device geometry, and a geometry-dependent coupling functional is computable from field solutions without reference to surface chemistry. We derive this product form from a spatially resolved kernel representation and establish a perturbative separability criterion that defines the regime where independent variation of the variables is valid. The framework specifies five prescriptor classes for dominant loss pathways in transmon-class devices. Falsifiability is operationalized through a pre-committed 2x2 experimental protocol in which the variables must satisfy independent ratio checks within propagated uncertainty. A Minimum-Dataset Specification standardizes reporting for cross-laboratory inference. Part I establishes the conceptual and mathematical architecture; coordinated experimental validation is reserved for Part II.

Dravid, Vinayak P. [Northwestern U.]↗
DOE OSTI2024

Overcoming the fundamental limit of quantum transduction via intraband entanglement

A quantum transducer converts an input signal to an output probe at a distant frequency band while maintaining the quantum information with high fidelity, which is crucial for quantum networking and distributed quantum sensing and computing. In terms of microwave–optical quantum transduction, the state-of-the-art quantum transducers suffer low transduction efficiency from weak nonlinear coupling, wherein increasing pump power to enhance efficiency inevitably leads to thermal noise from heating. Moreover, we reveal that the efficiency-bandwidth product of a cavity electro-optical or electro-optomechanical transducer is fundamentally limited by pump power and nonlinear coupling coefficient, irrespective of cavity engineering efforts. To overcome this fundamental limit, we propose to noiselessly boost the transduction efficiency by consuming intraband entanglement (e.g., microwave–microwave or optical–optical entanglement in the case of microwave–optical transduction). Via a squeezer–coupler–antisqueezer sandwich structure, the protocol enhances the transduction efficiency to unity in the ideal lossless case, given an arbitrarily weak pump and nonlinear coupling. In practical cavity systems, our entanglement-assisted protocol surpasses the non-assisted fundamental limit of the efficiency-bandwidth product and reduces the threshold cooperativity for positive quantum capacity by a factor proportional to two-mode squeezing gain. Given a fixed cooperativity, our approach increases the broadband quantum capacity by orders of magnitude. The entanglement-assisted advantage is robust to ancilla loss and cavity detuning.

Shi, Haowei [Southern California U.] (ORCID:000000↗
DOE OSTI2025

Optimizing Insulation Design for Transformers in Medium Voltage Power Conversion Systems

Medium-frequency transformers (MFTs) play a crucial role in medium-voltage (MV) solidstate transformer (SST) systems, particularly in extreme fast charging applications. Achieving partial discharge (PD)-free operation while maintaining high power density is a significant challenge due to the high electric field (E-field) stresses inherent in MV applications. This dissertation focuses on the insulation design and optimization of MFTs used in both the main power electronics circuits and auxiliary power supplies. The study begins with an overview of insulation testing methodologies, including high potential tests, basic insulation level tests, and PD tests, which are critical for evaluating MFT insulation reliability. Given the importance of PD-free operation for long-term reliability, particular emphasis is placed on understanding PD mechanisms, including void, corona, and surface discharge, and their mitigation strategies. A high voltage isolated auxiliary power supply is then introduced, utilizing a gapped transformer encapsulated in silicone gel. This design achieves PD-free insulation up to 18 kV RMS while maintaining low coupling capacitance to minimize common-mode current. The proposed solution ensures reliable operation in MV environments and offers a scalable approach for auxiliary power in cascaded SST architectures. To improve MFT insulation in main power conversion circuits, a novel structure is developed using polypropylene sheets and potting compounds to create a void-free air gap, effectively mitigating E-field intensity. A prototype transformer with this insulation structure is built and achieves PD-free operation up to 30 kV RMS. This design is experimentally validated in a resonant converter operating at 46 kW, demonstrating its feasibility for MV SST applications. Further optimization is implemented to enhance MFT performance for dual-active-bridge(DAB) converters by integrating a semiconductive shielding layer within the insulation structure. This shielding layer improves the magnetic coupling coefficient while effectively confining the E-field within high insulation materials, thereby reducing eddy current losses. The optimized MFT achieves PD-free operation at 12.6 kV RMS and is successfully tested in a DAB converter operating at 43 kW, which meets the insulation requirements for a 13.2 kV SST system. This dissertation advances MFT insulation design by introducing and experimentally validating novel approaches that improve high voltage insulation while optimizing magnetic coupling and manufacturability. The proposed insulation structures enable PD-free operation while minimizing insulation material usage and simplifying assembly, making them ideal for high power, high voltage applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Probing local electrochemistry via mechanical cyclic voltammetry curves

Understanding the mechanical response of an electrode during electrochemical cycling and its correlation to the device electrochemical performance is crucial to improving the performance of insertion-type energy storage devices, electrochemical actuators, water purification, ion separation and neuromorphic computing applications. Here, we visualized the electro-chemo-mechanical coupling behaviors during charge storage of anhydrous and hydrated WO 3 electrodes via in situ atomic force microscopy (AFM) and developed the concept of mechanical cyclic voltammetry (mCV) curves. The relationship between electrochemical current and strain was investigated with simplified models and the results revealed that the proton insertion/deinsertion process could be described through potential-dependent electro-chemo-mechanical coupling coefficients which might indicate changes in insertion processes during electrode cycling. The mCV mapping results highlight the local heterogeneity and show that the charging processes varied across the electrode. These local variations could be further correlated to local morphology, crystal orientations or chemical compositions with proper electrode designs.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Experimental investigation of laser ablation of stone polycrystalline targets

We report the results of an experimental investigation of ablation of stone polycrystalline targets of complex multicomponent composition, which imitate the substance of asteroids. The targets were irradiated by nanosecond pulses of a neodymium laser at an energy density Φ{sub L} of up to 5 × 10{sup 4} J cm{sup −2}. The experiments demonstrated the existence of two ablation regimes, with the boundary between them lying at Φ{sub L} ≈ 4000 J cm{sup −2}. The regime change is characterised by a change in the form of the dependence of the surface mass density of removed target material on the laser energy density and by the appearance of a minimum in the dependence of specific energy of destruction on Φ{sub L}. This is supposedly related to the passage from a one-dimensional plasma plume expansion to the three-dimensional one and the corresponding decrease in the efficiency of energy transfer from the laser beam to the target due to a lowering of laser-produced plasma density. Our experiments also showed the existence of a maximum in impulse coupling coefficient C{sub m} as a function of laser energy density (C{sub m} ≈ 6.3 × 10{sup −5} N W{sup −1} for Φ{sub L} = Φ{sub opt} ≈ 25 J cm{sup −2}). Maxima were also recorded in the dependences of the ablation efficiency and average ablation flow velocity on Φ{sub L}. For Φ{sub L} > Φ{sub opt}, the decrease in the function C{sub m}(Φ{sub L}) turns out to be much steeper than for metals and polymer materials. The difference is supposedly due to the lower strength and lower plasticity of the polycrystalline stone targets. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Optimizing Piezoelectric Nanocomposites by High‐Throughput Phase‐Field Simulation and Machine Learning

Abstract Piezoelectric nanocomposites with oxide fillers in a polymer matrix combine the merit of high piezoelectric response of the oxides and flexibility as well as biocompatibility of the polymers. Understanding the role of the choice of materials and the filler‐matrix architecture is critical to achieving desired functionality of a composite towards applications in flexible electronics and energy harvest devices. Herein, a high‐throughput phase‐field simulation is conducted to systematically reveal the influence of morphology and spatial orientation of an oxide filler on the piezoelectric, mechanical, and dielectric properties of the piezoelectric nanocomposites. It is discovered that with a constant filler volume fraction, a composite composed of vertical pillars exhibits superior piezoelectric response and electromechanical coupling coefficient as compared to the other geometric configurations. An analytical regression is established from a linear regression‐based machine learning model, which can be employed to predict the performance of nanocomposites filled with oxides with a given set of piezoelectric coefficient, dielectric permittivity, and stiffness. This work not only sheds light on the fundamental mechanism of piezoelectric nanocomposites, but also offers a promising material design strategy for developing high‐performance polymer/inorganic oxide composite‐based wearable electronics.

42 ENGINEERING↗
DOE OSTI2022

Plasma-Assisted Epitaxy of Piezoelectric Sc x Al 1-x N Films on Sapphire for Use in Harsh-Environment Microwave Acoustic Sensors

The Sc x Al 1-x N wurtzite structure has been shown theoretically and experimentally to exhibit significantly higher piezoelectric coupling compared to pure AlN. In this work, a plasma-assisted epitaxial growth method has been used to synthesize epitaxial (0002) Sc x Al 1-x N films on c-sapphire substrates from x = 0.07 to 0.30 by co-evaporating high-purity Sc and Al sources in the presence of a nitrogen plasma generated by an RF plasma source. Epitaxial Sc x Al 1-x N films with highly oriented (0002) grains and in-plane registry were produced on c-sapphire substrates that were pre-exposed to the nitrogen plasma to form an oxynitride seed layer. Growth of Sc x Al 1-x N films was carried out at 930°C under both metal-rich and N-rich conditions using precisely controlled Sc, Al, and N-plasma fluxes. Metal-rich depositions yielded non-(0002)-oriented Sc x Al 1-x N grains and intermetallic ScAl grains. Nitrogen-rich growth with a Sc/Al flux ratio of 1/3 produced the best (0002) epitaxy as determined by x-ray diffraction analysis. Surface acoustic wave resonator (SAWR) devices were fabricated from 500-nm-thick Sc x Al 1-x N and AlN films to extract their electromechanical coupling coefficients, k 2 . As the Sc concentration in the films increases, the degree of (0002) epitaxy is reduced, yet the value of k 2 increases becasue there is more Sc in the wurzite lattice despite the decreased level of (0002) grain alignment. As a result, the use of a 10-nm-thick Si x N y capping layer on top of the Sc x Al 1-x N films aids in preventing etching during SAWR device photolithography and also helps hinder film oxidation up to 800°C.

36 MATERIALS SCIENCE↗
DOE OSTI2021

On the in-plane vibrations and electromechanical resonance characteristics of non-uniformly polarized rectangular piezoelectric wafers: Selective mode-type excitation and specific mode enhancement

Here, we investigate the in-plane vibrations and electromechanical resonance characteristics of non-uniformly polarized rectangular piezoelectric wafers. Non-uniform polarization is represented as a non-uniform electromechanical coupling coefficient using a polarization function. Governing equations are derived for the forced in-plane vibrations of a thin wafer under the assumption of generalized plane stress. The effect of non-uniform polarization is explicitly obtained in the forcing terms of the governing equations. These equations are then recast into a variational weak form that is then solved using the finite element method to obtain the displacement fields for different modes. The electromechanical response of a non-uniformly polarized piezoelectric wafer is derived in terms of the out-of-plane displacement profile on the surface of the wafer. Using the derived analytical expression, a necessary and sufficient condition for the presence/absence of a vibrational mode in the electromechanical impedance spectrum is obtained. Based on this condition, criteria for selective mode-type excitation and specific mode enhancement of vibrational modes in the electromechanical impedance spectrum are postulated. Selective mode-type excitation of in-plane extensional and shear modes is demonstrated for a square wafer and that of in-plane bending modes is demonstrated for a rectangular wafer. Specific mode enhancement is demonstrated for both square and rectangular wafers. In addition, it is also demonstrated how the criteria can be used to suppress specific vibrational modes in the electromechanical impedance spectrum. The proposed methodology of using non-uniformly polarized piezoelectric wafers finds application in the design of single element transducers with multi-frequency operation, frequency-tuned receivers/sensors, acoustic holograms, designing acoustic beams of prescribed shape/lobes, and other non-traditional applications such as information storage.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dynamics of ENSO Phase–Locking and Its Biases in Climate Models

Here, the contributions of different oceanic feedbacks to the El Niño–Southern Oscillation (ENSO) phase-locking are examined by deriving ENSO dynamics based on the recharge-discharge framework. In observations, the significant winter preference of the ENSO peak is determined by a strong seasonal modulation of SST growth rate, which is controlled by the zonal advective and thermodynamic feedbacks. However, the majority of climate models fail to simulate ENSO phase-locking because the contribution of zonal advective feedback to the seasonal modulation of the SST growth rate is much smaller compared to observations. The weak annual cycle of the SST-current coupling coefficient and small annual mean of the negative climatological zonal SST gradient are two factors contributing to the weak-biased seasonality of zonal advective feedback. Further analysis shows that the Niño3.4 SSTA has better phase-locking performance than Niño3 SSTA in the climate models due to the better simulation of zonal advection feedback in the Niño3.4 region.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Vibrational spectroscopy of shock compressed condensed phase nitrous oxide: Frequency shifts in the ν 1 mode

Over many years, we have published vibrational spectra of molecular materials at extreme pressure and temperature obtained using shock compression and coherent Raman spectroscopy methods. For diatomic molecules, we were able to extract vibrational temperatures from the intensities of spectrally resolved vibrational hot bands. Larger molecules in the condensed phase suffer band broadening effects that obscure the vibrational hot bands as the anharmonicities are typically smaller than the widths of the bands. This inability to resolve the hot bands inhibits the extraction of vibrational temperature and the measurement of the vibrational frequency of the fundamental. Here, we use a hot band model based on gas-phase anharmonic coupling coefficients to fit coherent anti-Stokes Raman spectra of the ν 1 vibrational mode of shock compressed condensed phase N 2 O with shock pressures and temperatures estimated from literature equations of state and compare to fits from a model using a single Gaussian peak. We report the resulting vibrational frequency shifts with shock pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Monolithic AlScN/SiC phononic waveguides for scalable acoustoelectric and quantum devices

Unlike conventional surface acoustic wave devices, phononic waveguide systems enable higher circuit density and stronger strain and piezoelectric fields, making them promising for advanced acoustoelectric and quantum applications. One such material system for generating and guiding phonons at gigahertz frequencies is AlScN on SiC, which can be synthesized by sputter depositing AlScN directly onto SiC wafers. The AlScN on the SiC platform allows for tightly vertically-confined acoustic modes with high electromechanical coupling, high speed of sound, and simple fabrication of strip and rib waveguides. Until now, this system has only been studied as a slab waveguide platform, i.e., without any lateral waveguiding. Here, we demonstrate a two-dimensionally confined phononic architecture in AlScN on SiC that supports guided modes at 2.95 and 4.05 GHz. These modes exhibit strong electromechanical coupling coefficients (k 2 = 4.27%) and propagation losses on the order of 10 dB/mm. Furthermore, this architecture is well-suited for phononic routing and power-efficient active or nonlinear devices such as amplifiers, mixers, and oscillators, and is compatible with the integration of quantum systems, including vacancy centers, charge carriers, photons, and spins, either embedded in SiC or heterogeneously integrated on the surface.

Electrical components↗
DOE OSTI2021

Extended Applications of Subgrid Representation in the 2D/1D Method

Recent efforts in MPACT have focused on improving the performance of the 2D/1D subplane implementation to help target computational performance goals. Here, we build on previous efforts that targeted the use of subgrid treatments to improve the accuracy of control rod representation, presenting three additional applications of subgrid treatments with the goal of reducing the computational burden of simulations. These subgrid applications include treatment of spacer grids, thermal feedback, and axial reflector material representation. With these approaches, a single method of characteristics (MOC) plane can contain several different materials axially that are represented explicitly via subgrids on the coarse mesh finite difference (CMFD) mesh but are axially homogenized on the MOC mesh. This allows for a substantial reduction in the number of MOC planes needed in the calculation through the introduction of an approximate treatment, particularly with regard to the self-shielded cross sections and MOC-informed radial current coupling coefficients in CMFD. Several test problems ranging from single rod to quarter core are used to assess the solution accuracy and performance of these various subgrid representations. Overall, the accuracy of the approximations seems very reasonable, with extremely small differences in eigenvalue observed and maximum pin power errors in the 0.5% to 1.0% range. Several cases show substantial value in the compromise between accuracy and computational performance. Others highlight the new computational hurdles that future research will aim to resolve.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Higher symmetry breaking and nonreciprocity in a driven-dissipative Dicke model

Higher symmetries in interacting many-body systems often give rise to new phases and unexpected dynamical behavior. Here, we theoretically investigate a variant of the Dicke model with higher-order discrete symmetry, resulting from complex-valued coupling coefficients between quantum emitters and a bosonic mode. We propose a driven-dissipative realization of this model focusing on optomechanical response of a driven atom tweezer array comprised of 𝑛 subensembles and placed within an optical cavity, with the phase of the driving field advancing stepwise between subensembles. Examining stationary points and their dynamical stability, we identify a phase diagram for 𝑛≥3 with three distinctive features: a ℤ 𝑛 (ℤ 2⁢𝑛 ) symmetry-breaking superradiant phase for even (odd) 𝑛, a normal unbroken-symmetry phase that is dynamically unstable due to nonreciprocal forces between emitters, and a first-order phase transition separating these phases. This 𝑛-phase Dicke model may be equivalently realized in a variety of optomechanical or optomagnonic settings, where it can serve as a test bed for studying high-order symmetry breaking and nonreciprocal interactions in open systems.

Non-reciprocal propagation↗
DOE OSTI2021

Variational Self-Consistent Theory for Beam-Loaded Cavities

A new variational theory is presented for beam loading in microwave cavities. The beam{field interaction is formulated as a dynamical interaction whose stationarity according to Hamilton’s principle will naturally lead to steady-state solutions that indicate how a cavity’s resonant frequency, Q and optimal coupling coefficient will detune as a result of the beam loading. A driven cavity Lagrangian is derived from first principles, including the effects of cavity wall losses, input power and beam interaction. The general formulation is applied to a typical klystron input cavity to predict the appropriate detuning parameters required to maximize the gain (or modulation depth) in the average Lorentz factor boost, (Δ γ). Numerical examples are presented, showing agreement with the general detuning trends previously observed in the literature. The developed formulation carries several advantages for beam-loaded cavity structures. It provides a self-consistent model for the dynamical (nonlinear) beam{field interaction, a procedure for maximizing gain under beam-loading conditions, and a useful set of parameters to guide cavity-shape optimization during the design of beam-loaded systems. Enhanced clarity of the physical picture underlying the problem seems to be gained using this approach, allowing straightforward inclusion or exclusion of different field configurations in the calculation and expressing the final results in terms of measurable quantities. Two field configurations are discussed for the klystron input cavity, using finite magnetic confinement or no confinement at all. Formulating the problem in a language that is directly accessible to the powerful techniques found in Hamiltonian dynamics and canonical transformations may potentially carry an additional advantage in terms of analytical computational gains, under suitable conditions

43 PARTICLE ACCELERATORS↗