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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Heavy boron doping effects on biaxially tensile strained germanium (>1.5%) investigated via structural characterization, effective lifetime assessment and atomistic modeling

Highly tensile strained germanium (ε-Ge) represents an essential material system for emerging electronic and photonics applications. Moreover, adjusting the doping levels to moderate or high concentrations can effectively tailor the properties of ε-Ge for specific applications. This article combines experimental characterization with a theoretical framework to examine the effects of heavy elemental boron (B) doping on pseudomorphic sub-50 nm ε-Ge. High resolution X-ray diffractometry is used to validate tensile strain levels of 1.53% and 1.68% in Ge epilayers, surpassing the indirect-to-direct band gap crossover point at ∼1.5% biaxial tensile strain. Cross-sectional transmission electron microscopy revealed visual evidence of stacking faults and surface roughening in 1.68% ε-Ge, although a coherent and abrupt Ge/III–V heterointerface is observed, devoid of interfacial misfit dislocations. Effective lifetime measurements demonstrated approximately twofold enhancement in 1.53% B-doped ε-Ge (N B ∼7 × 10 19 cm −3 ) compared to its unstrained B-doped counterpart, while no such improvement was observed in 1.68% B-doped ε-Ge. This lack of enhancement is attributed to the presence of stacking faults and surface roughness within the ε-Ge epilayer. Through density functional theory calculations, we independently demonstrate that substitutional B atoms induce local deformation of Ge–Ge bonds in both unstrained Ge and ε-Ge epilayers, resulting in an additive tensile strain. This phenomenon could potentially lead to dynamic reduction and overcoming of the critical layer thickness for the system, facilitating the nucleation and subsequent glide of 90° leading Shockley partial dislocations, thereby generating stacking faults. In essence, these findings establish an upper limit on the B-doping concentration that can be achieved in highly ε-Ge epilayers, and collectively, offer valuable insights into the significance of heavy doping in Ge-based heterostructures. As such, this study delineates a fundamental constraint for integrating heavily doped ε-Ge in high-performance optoelectronic systems, necessitating precise strain-doping co-optimization to avoid performance degradation.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Ferroelectric Al1 − xBxN–GaN heterostructures

This report demonstrates Al0.93B0.7N thin films grown epitaxially on n-type GaN (0002)/c-plane sapphire substrates by reactive magnetron sputtering at 300 °C. At 200 nm film thickness, the Al0.93B0.07N layers exhibit partially relaxed substrate-induced epitaxial strain, a 0.16° wide (0002) rocking curve, in-plane crystallographic registry, and sub-nanometer surface roughness. Electrically, the stack shows robust hysteresis over three frequency decades, a remanent polarization of ∼125 μC/cm2, a strongly frequency dependent coercive field, highly uniform dc leakage currents, and endurance >106 field cycles. This report validates possibilities for ferroelectric nitride integration into conventional III-nitride heterostructures with high crystalline fidelity, high electrical resistivity, and persistent hysteresis. Such materials are synthesizable at thermal budgets and temperatures compatible with back-end-of-the-line boundary conditions.

Physics↗
DOE OSTI2025

Comparison of tungsten versus molybdenum for double shell capsules using machine learning design optimization

Double shell targets are an alternative ignition platform for inertial confinement fusion. One design consideration for double shell targets is the choice of inner shell material to help trap radiation emitted by the hot fuel to aid ignition. Materials such as molybdenum and tungsten are of interest for the inner shell layer of the targets. While molybdenum has a lower density that could inhibit instability growth and allow for radiography and code benchmarking, tungsten has a higher density that could provide more compression and confinement. These tradeoffs have been explored using optimized designs for each material. Our previous work [Vazirani et al., “Coupling 1D xRAGE simulations with machine learning for graded inner shell design optimization in double shell capsules,” Phys. Plasmas 28, 122709 (2021); Vazirani et al., “Coupling multi-fidelity xRAGE with machine learning for graded inner shell design optimization in double shell capsules,” Phys. Plasmas 30, 062704 (2023); and Vazirani et al., “Bayesian batch optimization for molybdenum versus tungsten inertial confinement fusion double shell target design,” Stat. Anal. Data Min. 17, e11698 (2024)] resulted in a multi-fidelity Bayesian optimization framework to find yield-optimized double shell target geometries. By leveraging simulations of varying fidelities (one-dimensional and two-dimensional) to inform one another, the multi-fidelity optimization was able to optimize a design in the highest fidelity with significantly fewer simulations than would be used in a systematic parameter scan. In this work, we apply the multi-fidelity Bayesian optimization to explore the optimized designs of double shell targets with molybdenum and tungsten inner shells as well as the physics producing the high performing implosions. A physics exploration of all the simulations used in this study shows trends in designs that contribute to high yields, ion temperatures, and fuel areal densities. Comparison of molybdenum and tungsten simulations shows that they can produce similar implosion conditions with different geometries, which would be important to study in experiments. Graded density layers produce varying performances with the two materials but continue to be of interest for future studies along with studies of doped inner shell materials and applied surface roughness.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Shock-driven three-fluid mixing with various chevron interface configurations

When a shock wave crosses a density interface, the Richtmyer–Meshkov instability causes perturbations to grow. Richtmyer–Meshkov instabilities arise from the deposition of vorticity from the misaligned density and pressure gradients at the shock front. In many engineering applications, microscopic surface roughness will grow into multi-mode perturbations, inducing mixing between the fluid on either side of an initial interface. Applications often have multiple interfaces, some of which are close enough to interact in the later stages of instability growth. In this study, we numerically investigate the mixing of a three-layer system with periodic zigzag (or chevron) interfaces, calculating the dependence of the width and mass of mixed material on properties such as the shock timing, chevron amplitude, multi-mode perturbation spectrum, density ratio, and shock mach number. The multi-mode case is also compared with a single-mode perturbation. The Flash hydrodynamic code is used to solve the Euler equations in three dimensions with adaptive grid refinement. Key results include a significant increase in mixed mass when changing from a single-mode to a multi-mode perturbation on one of the interfaces. The mixed width is mainly sensitive to the density ratio and chevron amplitude, whereas the mixed mass also depends on the multi-mode spectrum. In conclusion, steeper initial perturbation spectra have lower mixed mass at early times but a greater mixed mass after the reflected shock transits back across the layer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Magnetic metamaterials by ion-implantation

We present a method for the additive fabrication of planar magnetic nanoarrays with minimal surface roughness. Synthesis is accomplished by combining electron-beam lithography, used to generate nanometric patterned masks, with ion implantation in thin films. By implanting 56 Fe + ions, we are able to introduce magnetic functionality in a controlled manner into continuous Pd thin films, achieving 3D spatial resolution down to a few tens of nanometers. Our results demonstrate the application of this technique in fabricating square artificial spin ice lattices, which exhibit well-defined magnetization textures and interactions among the patterned magnetic elements.

36 MATERIALS SCIENCE↗
DOE OSTI2025

First indirectly driven liquid-DT filled double shell implosions at the National Ignition Facility

Double shell implosions aim to explore material mixing under fusion conditions in a volume burn geometry using high-Z metal pushers. High-Z pushers are more compressible than low-Z pushers enabling high stagnation pressure which reduces the required implosion speed while maintaining a low pusher adiabat despite strong shock heating. Additionally, the use of a small fuel mass reduces the fuel internal energy required for ignition, thus achieving stable platforms with reasonable fusion output to conduct controlled experiments. These factors make volume burn in a double shell implosion highly promising. Recently, a series of liquid-DT filled, indirectly driven, double shell implosions were conducted at the National Ignition Facility with laser drives reaching up to 1.5 MJ. These experiments achieved a maximum DT neutron yield of 1.67 × 10 14 (yield—479 J), DT ion temperature of 2.6 keV, fuel areal density (ρR) of 0.15 g/cm 2 , and stagnation pressure of 79 Gbar. Over the course of these shots, the DT neutron yield has increased by an order of magnitude largely from improved mitigation of outer shell assembly joint driven instability growth using thicker gold plating at the assembly joint. Further performance improvements are expected by enhancing outer-to-inner shell kinetic energy transfer and refined mitigation of degradations from engineering features such as the outer shell joint, fill tube, and surface roughness.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Low-energy ion beam sputtering of polycrystalline diamond

Ion beam milling is a highly versatile and precise technique for the microfabrication of diamond films, enabling controlled material removal at both micrometer and sub-micrometer scales while accommodating complex geometries and surface features. Comprehensive sputtering yield data are essential for process optimization. In this work, we systematically measure the sputter yield of polycrystalline diamond bombarded with $\textrm{N}_2^+$, Ne + , Ar + , Kr + , and Xe + ions over an energy range of 300–900 eV and beam incidence angles of 0°−80°, providing data critical for precision machining applications. Results show that the sputter yield increases with both ion energy and the incidence angle and decreases with increasing ion mass. For $\textrm{N}_2^+$ ions, the sputter yield is largely insensitive to ion energy and exceeds values expected for pure physical sputtering. The concurrent formation of volatile C 2 N 2 molecules during $\textrm{N}_2^+$ ion bombardment suggests that the process is dominated by chemical sputtering. The absence of a peak in the dependence of the sputter yield on the beam incidence angle expected at oblique incidence angles is attributed to the effects of surface roughness.

Materials science↗
DOE OSTI2025

Franck-Condon electron emission from polar semiconductor photocathodes

An analytical formulation of (optical-)phonon-mediated and momentum-resonant Franck-Condon emission of photoexcited electrons from polar semiconductors is shown to be very consistent with (i) the observed emission properties of a cesiated Ga⁢As⁢(001) photocathode at 808 nm [J. Phys. D: Appl. Phys. 54, 205301 (2021)] and (ii) the measured spectral emission properties of a Ga⁢N(0001) photocathode from just below its bandgap energy to 5 eV. The theoretical analysis in the parabolic band approximation predicts the form of both the quantum efficiency and mean transverse energy of photoemission as a function of the photocathode’s electron affinity and the electron temperature in the vicinity of its emission face. The good agreement between theory and experimental data also suggests that sub-10-nm rms surface roughness effects are not significant for polar semiconductor photocathodes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

A Perspective on the Impact of Group Delay Dispersion in Future Terahertz Wireless Systems

This article discusses the challenges and opportunities of managing group delay dispersion (GDD), and its relation to the performance standards of future sixth-generation (6G) wireless communication systems utilizing terahertz frequency waves. The unique susceptibilities of 6G systems to GDD are described, along with a quantitative description of the sources of GDD, including multipath, rough surface scattering, intelligent reflecting surfaces, and propagation through the atmosphere. An experimental case-study is presented that confirms previous models quantifying the impact of atmospheric GDD. Several GDD manipulation strategies are presented, illustrating their hindered effectiveness in the 6G context. Conversely, some benefits of leveraging GDD to enhance 6G systems, such as improved security and simplified hardware, are also discussed. Finally, a perspective on using photonic GDD control devices is provided, revealing quantitative benefits that may unburden existing equalization schemes. Here, the article argues that GDD will uniquely and significantly impact some 6G systems, but that its careful consideration along with new mitigation strategies, including photonic devices, will help optimize system performance. The conclusion provides a perspective to guide future research in this area.

Strecker, Karl↗
DOE OSTI2024

Guided combinatorial synthesis and automated characterization expedites the discovery of hard, electrically conductive Pt x Au 1-x films

Sputter-deposited Pt-Au thin films have been reported to develop a hard, stable, nanocrystalline structure, yet little is known about how these characteristics vary with Pt x Au 1-x composition and process conditions. Toward this end, this document describes an extensive, combinatorial Pt-Au thin film library including characterized film compositions, structure, and properties. Complemented by kinematic Monte Carlo simulations of codeposition, a broad range of Pt x Au 1-x compositions (from x ~ 0.02 to 0.93) was first established by sputtering with varied magnetron powers and gun tilt angles. Further, the produced films were subsequently interrogated using automated nanoindentation, x-ray reflectivity, x-ray diffraction, atomic force microscopy, surface profilometry, four-point probe sheet resistance techniques, and wavelength dispersive spectroscopy in order to determine how hardness, modulus, density, surface roughness, structure, and resistivity vary with film stoichiometry and process parameters. Combinatorial films displayed an assortment of properties with the hardness of some films exceeding values reported previously for this material system. High hardness, high modulus, and low resistivity were generally attained when using increased deposition energy and reduced angle-of-incidence processes. Overall, the research identified promising, new Pt x Au 1-x compositions for future study and pinpointed strategies for improved deposition.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Microstructure Scale Lithium-Ion Battery Modeling: Part I. On Through-Plane Heterogeneity, Impact of Mesh Representation, and Differences between Macro- and Microscale Models

Li-ion battery performance and degradation are strongly correlated with the electrode microstructures and can be modeled at different scales, each with their own limitations. Herein, we compare predictions achieved with a macro- and a micro-scale model, that is, respectively, neglecting or considering the microstructural heterogeneity of the composite electrodes, on virtual numerically generated and real microstructures. While both models are in relative agreement at the low charge rates, differences arise for fast charging scenarios and especially for the real, highly heterogenous, microstructures. The microscale model predicts that electrolyte concentration saturation and depletion, respectively, at the back of the cathode and of the anode are exacerbated, and that lithium plating occurs earlier for real microstructures. The present work also indicates that the mesh representation significantly impacts the microscale model predictions, and consequently that microscale models should add surface area as a parameter to consider explicitly surface roughness. This article is the first of a series, with subsequent entries further investigating in-plane heterogeneities, lithium plating, and the impact of microstructure representativity on model predictions.

25 ENERGY STORAGE↗
DOE OSTI2025

Microstructure Scale Lithium-Ion Battery Modeling: Part II. On In-Plane Heterogeneities and the Mechanisms that Regulate Them

Li-ion batteries performance and degradation are typically modeled at the macroscopic scale, that is neglecting in-plane heterogeneities that can arise from non-uniform electrode microstructures. Herein, a microstructure scale electrochemical model is used to quantify the impact of microstructure heterogeneity on cell performance during fast charging. The model predicts the electrolyte and solid concentration in-plane standard deviation can reach, respectively, ≈200 mol·m −3 and 6–7 kmol·m −3 locally. Further, the intercalation current density in-plane relative standard deviation can reach extremely high values, around 100% in the cathode and well above 100% in the anode graphite. These denote highly non-uniform lithiation rates and material utilization within each slice of the microstructure along the cell thickness. Non-uniform curvatures, at the particle scale (surface roughness) and between particles (size distribution), were found to initiate these in-plane heterogeneities, while an OCP-induced mechanism subsequently regulates them. The present model provides new insights into small length scale heterogeneity impact on battery performance not available with standard macro-scale/P2D modeling.

25 ENERGY STORAGE↗
DOE OSTI2025

A Large-Eddy Simulation Study in WRF on Wind over Broadband Waves of Different Directions and Spreading Widths

We use the Weather Research and Forecasting (WRF) Model coupled with moving waves to conduct large-eddy simulations (LESs) of wind over broadband waves with different propagating directions and spreading widths. Our results show that wind-opposing waves can double the form drag, and the wave propagating direction affects the mean wind velocity, velocity variances, and pressure stress. On the other hand, waves with wider spread tend to reduce the form drag in the streamwise direction. Results further indicate that the wave direction can impact the bulk drag coefficient by as much as 25%, while the wave directional spreading width can change it by 5%. Based on our wave-phase-resolved simulations, we demonstrate that the parameterization of sea surface roughness is significantly influenced by the direction of wave propagation relative to the wind, a factor that the commonly used Charnock relation does not account for.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Mechanically Polishing Electroplated Nb3Sn for Higher Accelerating Gradients

As the demand for more efficient SRF technology continues to rise, so does the need to improve the performance of Nb3Sn, the most promising alternative to niobium. Leveraging recent breakthroughs in Nb3Sn research from Cornell University and Fermilab, namely the electrochemical synthesis-based growth of Nb3Sn and the centrifugal barrel polishing (CBP) technique to smoothen the final Nb3Sn film, our primary goal is to reduce surface roughness while preserving the film’s quality. We present promising RF results from an electroplated cavity that underwent mechanical polishing using the CBP technique, which showed an increase in the maximum accelerating gradient compared to the baseline test. However, contamination-induced Q-slope limited performance. Temperature mapping reveals quench location and heating response before, during and after quench.

Shpani, L. [Cornell U.]↗
DOE OSTI2024

Effect of Hot Isostatic Pressing on the Microstructure and Mechanical Properties of Additively Manufactured Ti Alloys

A previous SAND report, SAND2020-11353 described the basic metallurgical and surface roughness properties of additively manufactured Ti-64 material made using a powder bed fusion process. As part of that work, material was post-processed using a hot isostatic press (HIP) to densify and heat treat the material. This report is meant as an addendum to the original report and to provide specific data on material processed with HIP. The main focus of this report is to show the effects of HIP on the microstructure and mechanical properties of AM Ti-64 and Ti-5553.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Adaptive control for hybrid manufacturing

The primary objective of the technical collaboration is to validate and implement adaptive feed rate control, tool wear monitoring, and anomaly detection for the finish machining of additive components. Most additively manufactured components need finish machining to achieve surface finish and tolerance requirements. Distortions and surface roughness of additively manufactured components can result in high forces and tool breakage or excessive tool wear during post-additive finish machining, which can result in rework or part scrap. In this collaboration, methods, and models for feed rate control, tool wear monitoring, and anomaly detection via a digital twin will be evaluated and validated.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

Microstructural evaluation of thin-wall sections of 316L stainless steel produced by laser powder-bed fusion processing

Laser powder bed fusion (LBPF) is a method of additive manufacturing (AM) that offers a means to fabricate complex components with features which rely upon the mechanical integrity of thin-wall (less than 0.4 mm thick) structures. The microstructure of a 316L AM thin wall is investigated as metallographically prepared from a cylindrical shell. Optimization is pursued through mechanical polishing and chemical etching to minimize the effects of surface roughness. Microanalysis measurements of the sectioned component reveal the sample has high microstructural fidelity, uniform composition and phase content across grain as well as powder layer boundaries within the thin wall. The results are attributed to a uniform thermal gradient at the part scale during rapid solidification.

36 MATERIALS SCIENCE↗
DOE OSTI2025

FY25 Cellular Silicone Foam Friction Testing Summary Report

This effort was a collaboration between LANL groups MPA-CINT, E-13, and V-14 to characterize various properties of foam materials for programmatic work. Specifically, MPA-CINT staff members’ contribution to this effort was to perform friction testing of cellular silicone foams of two different porosities with respect to two engineering materials with predefined surface roughnesses. The selected foams (henceforth serving as the sled material interface exposed to motion) had porosities of 67% and 70% with respect to fabricated values. The other materials used in the friction testing measurement couple (static track material) were 304 Stainless Steel (304 SS) and Very High-Temperature Glass-Mica Ceramic, known as Macor®.

36 MATERIALS SCIENCE↗