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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 OSTI2025

Nanometer-thick ultraflat cantilever resonators

Nanomechanical devices made from ultrathin materials are transforming diverse fields, including sensing, signal processing, and quantum technologies. However, as these materials become thinner, their low bending rigidity poses significant fabrication challenges, and achieving nanometer-thick flat cantilevers with consistent and predictable mechanical responses has remained elusive despite decades of research. Here we present nanometer-thick, ultraflat cantilever resonators fabricated using atomic layer deposition. By effectively mitigating the effects of uncontrollable built-in strain and geometric disorder, the ultraflat nanocantilevers exhibit resonance frequencies closely aligned with thin-plate theory predictions and display low sample-to-sample variability. These cantilevers maintain mechanical stability in both vacuum and air environments, even at large length-to-thickness ratios of up to 3000. The ultraflat nanocantilevers are approaching the thickness limit, beyond which thermal fluctuations at room temperature can spontaneously induce random ripples in otherwise flat films.

nanofabrication↗
DOE OSTI2026

Strain-Modified Raman Responses in Monolayer MoS 2 Nanobubbles Resolved at 5 nm

The formation of nanoscale bubbles is an unavoidable consequence during the transfer of two-dimensional materials onto target substrates, driven by van der Waals interactions at the interface. While often viewed as imperfections, these nanoscale bubbles have garnered considerable scientific interest due to the substantial in-plane strain gradients they induce, which in turn give rise to a variety of intriguing optoelectronic effects, particularly in semiconducting transition metal dichalcogenides. Determining and analyzing the strain distribution within nanobubbles at the nanoscale is crucial for advancing our understanding of these underlying strain-induced effects. Here, we present a high-resolution scanning tunneling microscopy-based tip-enhanced Raman spectroscopic investigation of localized nanoscale strain distribution within the nanobubbles formed between monolayer MoS 2 and Au interface. By employing cryogenic temperature (78 K), we successfully differentiate the nanoscale Raman signatures between nanobubble edge and pristine MoS 2 . We verify a maximum tensile strain of ∽1.15–1.34% at the nanobubble edge, which gradually diminishes toward the center, yielding a cross-sectional strain profile consistent with a doughnut-shaped distribution. Furthermore, we report to achieve ∽5 nm spatial resolution in probing such edge-localized strain within the nanobubble. In addition, comparative average strain analysis of such MoS 2 nanobubbles is conducted via geometric mechanistic analysis such as membrane and nonlinear plate theories, providing key insight into the geometric nature near the bubble edge. Our work provide fundamental information about strain-induced nanoscale chemical understanding of 2D materials on the nanometer scale, paving the way for practical applications of nanobubbles in strain-engineered optoelectronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Unveiling the Role of Lithium Iodide in Stabilizing Solid Interfaces in All-Solid-State Li Metal Batteries

A critical challenge in all-solid-state lithium metal batteries (ASSLMBs) is achieving a stable interface between the lithium metal anode and the solid electrolyte. Leveraging its success in Li/I 2 batteries, lithium iodide has garnered significant attentions for its potential to enhance interfacial stability and overall cell performance in ASSLMBs. Here, we elucidate the role of lithium iodide in stabilizing the solid interface in all-solid-state Li metal batteries with a Li argyrodite electrolyte, particularly focusing on its influence on lithium deposition behavior and interfacial evolution. Through in situ optical imaging, we demonstrate more uniform lithium deposition on an iodide-contained argyrodite electrolyte compared to a chloride-based counterpart. Complementary density functional theory calculations attribute improved lithium plating behavior to the enhanced lithiophilicity and better ionic conductivity of lithium iodide at the solid interface, effectively reducing localized current density. In conclusion, these findings provide useful insights into the mechanisms through which lithium iodide enhances the interfacial stability in ASSLMBs.

Anions↗
DOE OSTI2024

First principles density functional theory study of tritium species adsorption on Ni(111) surface and diffusion in nickel-sublayer for tritium storage

The nickel-plated zircaloy-4 is used as a tritium ( 3 H) getter in the tritium-producing burnable absorber rods (TPBARs) to capture 3 H produced in the 6 Li-riched annular γ-LiAlO 2 pellet under neutron irradiation. The experimental data and our previous theoretical results showed that the 3 H species produced from the γ-LiAlO 2 pellet were mainly 3 H 2 and 3 H 2 O. These 3 H species diffuse from the surface of the LiAlO 2 pellet across vacuum to the nickel-plated zircaloy-4 getter and then further diffuse into the getter to chemically form metal hydrides. While a number of studies show that oxygen binds strongly as compared to 3 H on the nickel (Ni) layer, the detailed mechanism of 3 H species absorption and diffusion across the Ni plate and Ni/Zr interface are still unclear. By employing density functional theory calculations, here we explored the 3 H 2 and 3 H 2 O species adsorption and dissociation on the Ni(111) surface and diffusion into the Ni sublayer. Our results indicated that the 3 H 2 and 3 H 2 O dissociate on the Ni(111) surface. The NiO x and Ni(O 3 H) x could be formed in the Ni layer due to the higher oxygen (O) diffusion energy barrier and formation of Ni vacancy defects. The oxygen was found to be retained in the Ni layer from diffusing across the Ni–Zr interface. This was revealed by comparing the diffusion barriers for 3 H with O. 3 H was found to have nearly three times smaller diffusion barrier than for O, making 3 H comparatively easier to diffuse through the Ni layer. In conclusion, the obtained results provide guidelines for experimental measurements on 3 H retention behavior in TPBARs and may open further avenues to explore the impurity effects on 3 H diffusion and storage at the Ni/zircaloy interfaces.

Tafen, De Nyago [National Energy Technology Lab. (↗
DOE OSTI2026

Bias-Modulated ALD of ZnO: Insights into Precursor-Surface Interactions for ZnO Films

Atomic layer deposition (ALD) is widely used to deposit conformal thin films but is often limited in the tunability of the resulting material’s properties. Substrate bias and electric fields alter precursor-surface interactions and provide means to tune material properties. To explore this, we performed zinc oxide (ZnO) ALD using diethylzinc (DEZ) and water on silicon native oxide substrates at 150 °C in a sample holder designed to create a static electrical field by biasing one plate of a parallel plate capacitor-style sample holder during deposition. ZnO films prepared in an electric field/on a biased sample holder were thinner, changed relative crystalline composition, and contained more carbon compared to samples grown in identical sample holders without bias. The thickness was independent of the magnitude of the eletric field between plates, indicating that the primary driver for the change was substrate biasing not the electric field between plates of the parallel plate capacitor-style sample holder. Density functional theory calculations showed enhanced electron migration between dissociatively adsorbed DEZ molecules and the ZnO (002) facet with increasing force from an electric field at the substrate surface, which strengthens the electronic interactions between the surface and the adsorbate. These models offer a compelling explanation for the inhibited growth, changes in the crystallinity, and increase in carbon content of films grown in an electric field/on biased plates.

Jones, Jessica C. (ORCID:0000000174754620)↗
DOE OSTI2026

Tuning Solid Electrolyte Interphase Formation before Plating Onset in Anode-Free Sodium Batteries

Sodium (Na) batteries are of growing interest due to the higher earth abundance of sodium than lithium, as well as their promising theoretical energy density when metallic Na anodes are used. However, Na plating and stripping are heavily influenced by the physicochemical properties of the solid electrolyte interphase (SEI), which is directly influenced by the solvent and salt used for the electrolyte. While most studies focus on the SEI that forms on the surface of Na metal after plating, we expand this analysis by identifying a nanoscale “pre-plating” SEI that forms on the current collector (CC) prior to the onset of Na plating. Here, we systematically investigate an array of Na salt and glyme solvents in the electrolyte and determine the associated impacts on pre-plating SEI formation on aluminum CCs. By combining analytical electrochemistry approaches with a multimodal suite of spectroscopy techniques (X-ray, infrared, and Raman), supported by density functional theory calculations, we reveal a direct correlation between the Na + coordination environment and pre-plating SEI composition. We find that longer-chain glymes produce larger proportions of organic alkoxide products in the interphase, consistent with increased Na + −glyme interactions, while the fraction of salt-derived inorganic products (e.g., NaF) correlates with Na + −anion coordination. These insights highlight the critical influence of electrolyte composition particularly solvent identity and Na + coordination on the initial SEI formation in anode-free Na batteries.

anode-free batteries↗
DOE OSTI2024

Interplay of intercalation dynamics and lithium plating in monolithic and architectured graphite anodes during fast charging

Fast charging of high-capacity anodes is challenging due to lithium plating reactions, which lead to poor cycling performance and safety concerns. Thus, accurate predictions of plating onset and an understanding of this electrochemical process are crucial for robust battery design. However, the most commonly used models, based on porous electrode theory (e.g., the pseudo-2D model), are notoriously difficult to calibrate due to their complexity, limiting their predictive power. This work studies the process of lithium plating during fast charging of (small-particle) graphite half-cells by measuring local reaction progression and plating behavior using optical operando techniques. These experiments employ a realistic 1D graphite electrode geometry with commercially-relevant mass loading charged at fast charge rates. It is demonstrated that the local reaction progression and plating onset can not only be predicted accurately with a p2D numerical model, but that these processes follow a simple scaling law. Remarkably, the entire reaction histories of different electrodes charged at different rates (e.g., 160 μm thickness at 0.5C, 111 μm at 1C or 66 μm at 4C) were observed to have self-similar intercalation profiles. It is demonstrated that plating onset is in turn governed by the reaction profile which explains why both processes exhibit the same scaling behavior. Finally, operando measurements of local reaction dynamics are conducted for the first time in electrodes with channeled architectures, quantitatively determining how channels affect reaction uniformity and plating onset. Together, these results reveal underlying simplicity in the complex electrochemical environment of fast charging and lithium plating, improving understanding of this process. These fundamental insights are broadly applicable for design processes, modeling and experimental evaluation of lithium ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2024

Modeling and simulations of hydrodynamic shocks in a plasma flowing across randomized ICF scale laser beams

High-energy laser beams interacting with flowing plasmas can produce a plasma response that leads to deflection of the beam, beam bending. Such beams have usually a speckle structure generated by optical smoothing techniques that reduce the spatial and temporal coherence in the laser field pattern. The cumulative plasma response from laser speckles slows down the velocity of the incoming flow by momentum conservation. For slightly super-sonic flow the cumulative plasma response to the ponderomotive force exerted by the beam speckle ensemble is the strongest, such that slowing down the flow to subsonic velocities leads eventually to the generation of a shock around the cross section of the beam. This scenario has been predicted theoretically and is confirmed here by our hydrodynamic simulations in two dimensions with speckled beams and in one dimension with a reduced model. The conditions of shock generation are given in terms of the ponderomotive pressure, speckle size and the flow velocity. The nonlinear properties of the shocks are analyzed using Rankine–Hugoniot relations. According to linear theory, temporally smoothed laser beams exhibit a higher threshold for shock generation. Numerical simulations with beams that are smoothed by spectral dispersion compare well with the linear theory results, diverging from those produced by beams with only a random phase plates in the nonlinear regime. The conditions necessary for shock generation and their effects on the laser plasma coupling in inertial confinement fusion (ICF) experiments are also discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Mechanistic Transformation of CuI Nanoparticles Into Oxidation‐Resistant 2D Copper Nanoplates

Unconventional phase transformations reveal new crystallization mechanisms, yet direct observation of such pathways during nanoscale solution-phase synthesis remains challenging. This study uncovers an atypical growth process in which thermodynamically stable CuI nanoparticles (NPs) transform into high-energy 2D Cu plates. Using a combination of in situ transmission electron microscopy, ex situ structural analysis, and density functional theory calculations shows that the formation of structural defects induced by hexadecylamine and chloride ions facilitates the transformation by promoting surface iodine vacancies. The resulting Cu{111} nanoplates, with ultrathin thicknesses (≈4 nm) and exceptionally high aspect ratios (≈450), display enhanced oxidation resistance and long-term stability under ambient conditions. This resistance is attributed to the close-packed {111} facets, which suppress chemical oxidation even after extended exposure to air over 100 days. These findings provide new insights into non-classical crystallization pathways in metal nanomaterials and suggest a versatile approach for preparing oxidation-resistant, structurally defined Cu nanostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Theory and simulations of cross-beam energy transfer between speckled laser beams

In this paper, we introduce a realistic modeling of laser beams smoothed by random phase plates to investigate cross-beam energy transfer (CBET). We compute the total field of the smoothed laser beams, which allows us to perform accurate simulations and to build a model accounting for the realistic structure of the speckles. This lets us confirm the results already discussed in a previous work given by Oudin et al. [Phys. Plasmas 29, 112112 (2022)]. When CBET is induced by a plasma flow, plane wave models can predict the exchange between smoothed laser beams. By contrast, when the exchange is caused by a wavelength shift between the laser fields of each beam, plane wave models overestimate the energy transfer, even for strongly Landau-damped ion acoustic waves. We also show that the laser angular spread, which results from its focusing, affects the resonance between the ponderomotive force induced by the laser fields and the ion acoustic wave. It increases the resonance width, which weakly depends on the Landau damping rate when there is a wavelength shift and no flow. In addition, the power transfer obtained with or without a phase plate is essentially the same in the perturbative regime and for small crossing angles.

Laser plasma interactions↗
DOE OSTI2025

Electrolytic gold plating, stripping, and ion transport dynamics through a solid-state iodide perovskite

The pronounced electrochemical reactivity between halide perovskites and metal electrodes can introduce mobile extrinsic metal ions which can cause device instability or enable novel functionalities. Here we systematically investigate the kinetics of gold cation (Au + ) migration in indium tin oxide (ITO)/methylammonium lead triiodide (MAPbI 3 )/Au model devices under long-term potentiostatic biasing. Scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and density functional theory (DFT) analyses reveal that Au + ions, electrochemically generated at the Au anode, traverse the perovskite layer with diffusion coefficients on the order of 10 −11 to 10 −10 cm 2 s −1 and are subsequently reduced at the cathode as Au 0 clusters, resembling metal plating behavior in electrolytic cells and solid-state batteries during charging. Furthermore, reversing the applied bias strips the plated Au 0 , revealing reversibility suitable for bipolar resistive switching devices and providing direct evidence of the electrochemical and ionic nature of Au transport within the perovskite matrix. Quantitatively determining diffusion coefficients and ion concentrations provides foundational inputs for future drift-diffusion modelling opportunities and allows us to relate our findings to implications on long term operation of devices like photovoltaic modules. These results clearly demonstrate the solid-state electrochemical nature of perovskite devices, highlight methods to be more quantitative about ion transport properties, provide and emphasize the importance of disentangling electro-, photo-, photoelectrochemical processes for understanding device performance and unlocking new functionalities.

14 SOLAR ENERGY↗
DOE OSTI2026

Calculating the space-charge-limited current density for nonplanar geometries by simulating the charge-free electric field

Calculating the space-charge-limited-current density (SCLCD) for a complicated diode geometry often requires computationally expensive particle-in-cell (PIC) codes. Here, this paper addresses this issue by using the charge-free electric field $E_0$ calculated using COMSOL Multiphysics to determine local and global SCLCD. The SCLCD obtained by using the surface average of $|E_0|^2$ on the cathode recovers theoretical results for one-dimensional (1D) planar, cylindrical, and tip-to-tip geometries in appropriate limits. We next compared tip-to-tip calculations with the SCLCD obtained using the PIC code Empire. The SCLCD calculated using COMSOL agreed well with Empire for flatter 1D tip-to-tip geometries and diverged with increasing sharpness. Physically, Empire predicts lower SCLCD than COMSOL because the electrons spread due to concentrated space-charge at the tip, whereas theory assumes that the electrons follow the charge-free electric field lines. We further assess the behavior of the SCLCD for tips protruding from the centers of flat, circular plates of various areas. Larger plate areas with constant tip size recover the 1D planar SCLCD globally and 1D tip-to-tip SCLCD locally, while reducing the difference between Empire and COMSOL calculations since larger plates capture more of the emitted electrons, reducing SCLCD suppression due to beam spreading. These results show that charge-free electric field simulations can be used to determine the SCLCD without needing to simulate particle dynamics in PIC.

Wright, Jack K. [Purdue Univ., West Lafayette, IN ↗
DOE OSTI2025

Fluorine-Free Ion-Selective Membrane with Enhanced Mg 2+ Transport for Mg-Organic Batteries

Magnesium batteries offer a safer alternative for next-generation battery technology due to their insusceptibility to dendrite deposition. Selective membranes tailored for magnesium-ion conduction will unlock further technological advancement. Herein, we demonstrate fluorine-free magnesiated sulfonated poly(ether ether ketone) (Mg-SPEEK) selective membranes capable of facilitating magnesium-ion conduction while effectively rejecting soluble organic species. These membranes demonstrate a reversible Mg plating and stripping Coulombic efficiency (CE) of 85.4% and an ionic conductivity of 3.3 × 10 –4 S cm –1 at room temperature, surpassing those for a Mg-Nafion selective membrane. Theoretical density functional theory (DFT) calculations reveal that SPEEK possesses more localized charge centers along its backbone compared with Nafion, potentially facilitating enhanced ion conduction. Finally, full cells assembled with Mg-SPEEK coupled with the organic cathode pyrene-4,5,9,10-tetraone (PTO) and Mg metal demonstrated significantly improved capacity retention as compared to those assembled with conventional nonselective separators.

25 ENERGY STORAGE↗
DOE OSTI2024

ETHOS: An automated framework to generate multi-fidelity constitutive data tables and propagate uncertainties to hydrodynamic simulations

Accurate constitutive data, such as equations of state and plasma transport coefficients, are necessary for reliable hydrodynamic simulations of plasma systems such as fusion targets, planets, and stars. Here, we develop a framework for automatically generating transport-coefficient tables using a parameterized model that incorporates data from both high-fidelity sources (e.g., density functional theory calculations and reference experiments) and lower-fidelity sources (e.g., average-atom and analytic models). The framework incorporates uncertainties from these multi-fidelity sources, generating ensembles of optimally diverse tables that are suitable for uncertainty quantification of hydrodynamic simulations. We illustrate the utility of the framework with magnetohydrodynamic simulations of magnetically launched flyer plates, which are used to measure material properties in pulsed-power experiments. We explore how changes in the uncertainties assigned to the multi-fidelity data sources propagate to changes in simulation outputs and find that our simulations are most sensitive to uncertainties near the melting transition. The presented framework enables computationally efficient uncertainty quantification that readily incorporates new high-fidelity measurements or calculations and identifies plasma regimes where additional data will have high impact.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Proximity Ferroelectricity in Compositionally Graded Structures

Proximity ferroelectricity is a novel paradigm for inducing ferroelectricity in a non-ferroelectric polar material, such as AlN or ZnO that are typically unswitchable with an external field below their dielectric breakdown field. When placed in direct contact with a thin switchable ferroelectric layer (such as Al 1-x Sc x N or Zn 1-x Mg x O), they become a practically switchable ferroelectric. Using the thermodynamic Landau-Ginzburg-Devonshire theory, in this work, we perform the finite element modeling of the polarization switching in the compositionally graded AlN-Al 1-x Sc x N, ZnO-Zn 1-x Mg x O, and MgO-Zn 1-x Mg x O structures sandwiched in both a parallel-plate capacitor geometry as well as in a sharp probe-planar electrode geometry. We reveal that the compositionally graded structure allows the simultaneous switching of spontaneous polarization in the whole system by a coercive field significantly lower than the electric breakdown field of unswitchable polar materials. The physical mechanism is the depolarization electric field determined by the gradient of chemical composition “x”. The field lowers the steepness of the switching barrier in the otherwise unswitchable parts of the compositionally graded AlN-Al 1-x Sc x N and ZnO-Zn 1-x Mg x O structures. In the MgO-like regions of the compositionally graded MgO-Zn 1-x Mg x O structure, a shallow double-well free energy potential emerges. Proximity ferroelectric switching of the compositionally graded structures placed in the probe-electrode geometry occurs due to nanodomain formation under the tip. We predict that a gradient of chemical composition “x” significantly lowers effective coercive fields of the compositionally graded AlN-Al 1-x Sc x N and ZnO-Zn 1-x Mg x O structures compared to the coercive fields of the corresponding multilayers with a uniform chemical composition in each layer. A tip-induced switching further lowers the coercive field, enabling control of ferroelectric domains in otherwise unswitchable compositionally graded structures, which can provide nanoscale domain control for memory, actuation, sensing, and optical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

DXRD : a user-friendly suite of two- and multiple-beam dynamical X-ray diffraction programs

The DXRD program suite consisting of a series of dynamical theory programs is introduced for computing dynamical X-ray diffraction from single crystals. Its interactive graphical user interfaces (GUIs) allow general users to make complicated calculations with minimal effort. It can calculate plane-wave Darwin curves of single crystals (or multiple crystals) for both the Bragg and Laue cases, including grazing-incidence diffraction and backward diffraction (with Bragg angles approaching 90°). It is also capable of simulating rocking curves for divergent incident X-ray beams with finite bandwidths. A unique feature of DXRD is that it provides a convenient GUI-based multiple-beam diffraction program that can accurately compute arbitrary N-beam diffraction of any geometry using a universal 4N × 4N matrix method. DXRD also provides a mapping program for plotting all the multiple-beam diffraction lines (monochromator glitches) in the azimuth–energy coordinate system. All these functions make DXRD a convenient and powerful software tool for designing crystal-based synchrotron/X-ray optics (monochromators, analyzers, polarizers, phase plates etc.) and for crystal characterization, X-ray spectroscopy and X-ray diffraction teaching.

Bragg reflection↗
DOE OSTI2026

Heterogeneous doping via nanoscale coating impacts the mechanics of Li intrusion in brittle solid electrolytes

Lithium dendrite intrusion in solid-state batteries limits fast charging and causes short-circuiting, yet the underlying regulating mechanisms are not well-understood. Here, in this work, we discover that heterogeneous Ag + doping dramatically affects lithium intrusion into Li 6.6 La 3 Zr 1.6 Ta 0.4 O 12 (LLZO), a brittle solid electrolyte. Nanoscale Ag + doping is achieved by thermally annealing a 3-nm-thick metallic coating on LLZO, inducing Ag–Li ion exchange and Ag diffusion into grains and grain boundaries. Density functional theory calculations and experimental characterization show negligible impact on the electronic properties and surface wettability from Ag + incorporation. Mechanically, nanoindentation experiments show a fivefold increase in the mechanical force required to fracture the surface Ag + -doped LLZO, indicating substantial doping-induced surface toughening. Operando microprobe scanning electron microscopy experiments show that the Ag + -doped LLZO surface exhibits improved lithium plating at >250 mA cm −2 and an electroplating diameter that is expanded by over fourfold, even under an extreme indentation stress of 3 GPa. This demonstrates enhanced defect tolerance in LLZO, rather than electronic or adhesion effects. Our study reveals a chemo-mechanical mechanism via surface heterogeneous doping, complementing present bulk design rules to minimize mechanical failures in solid-state batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Theoretical Assessment of the Transition Between Electron Emission Mechanisms for Nonplanar Diodes

Theoretically and computationally describing the operation of nanodiodes requires characterizing the transitions between multiple electron emission mechanisms for nanodiodes with complicated geometries. This motivates our development of techniques to determine when simplified theories for individual mechanisms suffice compared to more complete, but more computationally expensive, models. Leveraging recent theories that define a canonical gap distance to translate planar theory to nonplanar diodes, we derive the conditions for the transitions among thermal emission, field emission, and space-charge-limited current density (SCLCD) in vacuum and with collisions for non-Cartesian coordinate systems, including spherical, cylindrical, and prolate spheroidal coordinate systems. Particle-in-cell (PIC) simulations of the current density as a function of applied voltage for a tip-to-plate geometry in vacuum agreed qualitatively with the asymptotes for thermal emission at low voltage and SCLCD at higher voltage using the canonical gap distance. As a result, this demonstrates the utility of this approach for guiding system design and suggests future extensions to save simulation time for more realistic geometries that are more computationally expensive.

Conformal mapping↗