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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Possible Realization of Hyperbolic Plasmons in Few-Layered Rhenium Disulfide

Hyperbolic plasmons are a highly desired property in optoelectronics and biomolecular sensing. The necessary condition to realize hyperbolic plasmons is a significant anisotropy of the principal components of the dielectric function, such that at a certain frequency range, one component is negative and the other is positive, i.e., one component is metallic, and the other one is dielectric. Here, we study the effect of anisotropy in ReS 2 , and our theory shows that ReS 2 can host hyperbolic plasmons in the ultraviolet frequency range. The operating frequency range of the hyperbolic plasmons can be tuned with the number of ReS 2 layers. However, we note that the significantly large imaginary part of the macroscopic dielectric response in all layered variants of ReS 2 can result in substantial losses for the hyperbolic plasmons, as in the case with other known hyperbolic materials, with the exception of MoOCl 2 . We also note that ReS 2 hosts ultraviolet hyperbolic plasmons while ZrSiSe, WTe 2 , and CuS nanocrystals host infrared plasmons, providing a novel platform for optoelectronics in the ultraviolet range.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Associating damage nucleation and distribution with grain boundary characteristics in Ta

Here, the effect of grain boundary (GB) characteristics (as represented by misorientation angle) on its dynamic response is investigated by sampling a large set of 185 GBs in Ta bi-crystals. These GBs encompass both ordered and disordered structures – typically referred to as metastable structures, in order to reflect the diversity in the local atomic structure observed in realistic GBs. The results reveal four distinct regimes in damage distribution and failure modes as a function of misorientation angle. The above trends also correlate with the variation in the corresponding void nucleation stress.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Persistent Room-Temperature Photodarkening in Cu-Doped β - Ga 2 O 3

β–Ga 2 O 3 is an ultrawide band gap semiconductor with emerging applications in power electronics. Here, the introduction of acceptor dopants yields semi-insulating substrates necessary for thin-film devices. In the present work, exposure of Cu-doped β–Ga 2 O 3 to UV light > 4 eV is shown to cause large, persistent photo-induced darkening at room temperature. Electron paramagnetic resonance spectroscopy indicates that light exposure converts Cu 2+ to Cu 3+ , a rare oxidation state that is responsible for the optical absorption. The photodarkening is accompanied by the appearance of O–H vibrational modes in the infrared spectrum. Hybrid function calculations show that Cu acceptors can favorably complex with hydrogen donors incorporated as interstitial (Hi) or substitutional (HO) defects. When Cu Ga –HO complexes absorb light, hydrogen is released, contributing to the observed Cu 3+ species and O–H modes.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Assessing the roles of Cu- and Ag-deficient layers in chalcopyrite-based solar cells through first principles calculations

Chalcopyrites are a demonstrated material platform for realizing efficient thin-film photovoltaics, with the most well known Cu(In,Ga)Se 2 (CIGS)-based solar cells exceeding 23%. Several factors, including flexibility in tuning the absorber bandgap, enhanced surface treatments, and the electrically benign nature of common defects are responsible for the existing high performance and future promise in chalcopyrite-based photovoltaic devices. The introduction of Cu-poor phases (also known as ordered-vacancy compounds or OVCs) between the absorber and buffer layers in CIGS solar cells is known to enhance device performance; however, the overall properties and role of OVCs remain poorly understood. Using first principles calculations based on the density functional theory with screened hybrid functionals, here we explore the electronic structure and stability of OVCs and their band offsets with defect-free chalcopyrite layers in Cu- and Ag-based compounds (ABX 2 where A=Cu, Ag; B=In, Ga, Al; and X=S, Se). Using AB 3 X 5 and AB 5 X 8 stoichiometries as model OVC systems, we report on the variation of the bandgap with the A/B ratio and discuss the trends in other Cu- and Ag-based chalcopyrites beyond CuInSe 2 . We find that the valence and conduction bands are lower in energy in OVCs with respect to the parent ABX 2 chalcopyrite owing to a reduced p–d interaction between X and A atoms. We additionally perform device-level simulations to assess the implications of the results, finding that the valence band offsets of OVCs are favorable, while the conduction band offsets of chalcopyrites beyond CuInSe 2 -based absorbers may be detrimental in conventional solar cell device designs.

14 SOLAR ENERGY↗
DOE OSTI2023

A study of explosive-induced fracture in polymethyl methacrylate (PMMA)

The fracture response of geologic materials is of interest for applications, including geothermal energy harnessing and containment of underground explosions. To better understand the explosively induced fracture response of geomaterials, polymethyl methacrylate (PMMA) was used as a transparent rock surrogate to allow imaging of internal shock propagation and fracture growth processes. Experiments were conducted using high-speed shadowgraphy and photon Doppler velocimetry (PDV), which were compared to numerical simulations. Experiments measured fractures produced in 304.8mm × 304.8mm × 304.8mm PMMA cubes with two simultaneously initiated detonators. The cubes were subjected to varying amounts and directions of externally applied uniaxial stresses, including no stress, 2 MPa stress, and 20 MPa stress. The fracture radius as a function of time was extracted from the high-speed videos. Post-test images of the PMMA cubes aided in the determination of three-dimensional effects not directly imaged by the cameras. The surface velocity history and the shock response captured in PDV and the high-speed videos were compared to the simulated explosive-induced shock response. The simulation results indicate that the shock drives the fracture for the first 20 μs corresponding to a fracture radius of approximately 15 mm in the experiments. The gas-driven fracture extent was estimated analytically using an equilibrium stress distribution calculated after the shock wave propagation through the sample. Reduction in the gas pressure due to the leakage of the explosive products through the crack as a function of time was accounted for. In conclusion, the estimated fracture lengths were in agreement with the experimentally observed fracture lengths.

15 GEOTHERMAL ENERGY↗
DOE OSTI2021

Heterogeneous Growth of UiO-66-NH 2 on Oxidized Single-Walled Carbon Nanotubes to Form “Beads-on-a-String” Composites

In this work we demonstrate a facile synthesis of UiO-66-NH 2 metal-organic framework (MOF)/oxidized single-walled carbon nanotubes (ox-SWCNTs) composite at room temperature. Acetic acid (HAc) was used as a modulator to manipulate the morphology of the MOF in these composites. With zirconium oxide-cluster (Zr) to 2-aminoteraphthalate linker (ATA) 1:1.42 ratio and acetic acid modulator, we achieved predominately heterogeneous MOF growth on the sidewalls of CNTs. Understanding the growth mechanism of these composites was facilitated by conducting DFT calculations to investigate the interactions between ox-SWCNTs and the MOF precursors. The synthesized composites combine both micro-porosity of the MOF and electrical conductivity of the SWCNTs. Gas sensing tests demonstrated higher response for UiO-66-NH 2 /ox-SWCNT hybrid toward dry air saturated with dimethyl methylphosphonate (DMMP) vapor compared to oxidized single-walled carbon nanotubes (ox-SWCNTs) alone.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Extreme sensitivity of the magnetic ground state to halide composition in FeCl 3 – x Br x

Mixed halide chemistry has recently been utilized to tune the intrinsic magnetic properties of transition-metal halides—one of the largest families of magnetic van der Waals materials. Prior studies have shown that the strength of exchange interactions, hence the critical temperature, can be tuned smoothly with halide composition for a given ground state. Here we show that the ground state itself can be altered by a small change of halide composition in FeCl 3–$x$ Br $x$ . Specifically, we find a threefold jump in the Néel temperature and a sign change in the Weiss temperature at $x$=0.08 corresponding to only 3% bromine doping. Using neutron scattering, we reveal a change of the ground state from spiral order in FeCl 3 to $A$-type antiferromagnetic order in FeBr 3 . From first-principles calculations, we show that a delicate balance between nearest and next-nearest neighbor interactions is responsible for such a transition. In conclusion, these results demonstrate how varying the halide composition can tune the competing interactions and change the ground state of a spiral spin liquid system.

2-dimensional systems↗
DOE OSTI2025

Dual-season thermal energy storage-integrated heat pump system for load shifting: experiments, modeling and nationwide analysis

Here, this paper proposes and validates a dual-season thermal energy storage-integrated heat pump (TES-HP) system that shifts building electric load in both cooling and heating modes using a single phase-change TES. The design uses the TES as a heat sink for the condenser in summer and a heat source for the evaporator in winter, thereby reducing on-peak electric demand while ensuring compatible with existing air-distribution systems. A 14-kW TES-HP prototype with six operating modes and novel refrigerant charge management strategies was experimentally tested under varied conditions. Subsequently, data-driven polynomial performance curves were developed and validated against experiments, then coupled with a phase change material (PCM) model and a calibrated building model within a rule-based controller. Single-day case studies demonstrated effective on-peak demand reduction while maintaining thermal comfort. During cooling, hourly power was lowered by up to 1.5 kW; in heating, average hourly power decreased from over 3.5 kW to 1.8 kW, compared to an HP-only system, achieving 64.5 % load shifting, and the need for resistance heating was eliminated. Seasonal simulations showed typical on-peak electricity savings of 25–35 % in cooling and 40–65 % in heating, with the largest benefits on the hottest and coldest days. Extended response-surface analysis and nationwide mapping quantified load shifting as functions of ambient and TES temperatures, revealing a seasonal trade-off in TES phase-change temperature. These results demonstrate the TES-HP system as a practical and scalable solution for grid-interactive buildings that reduces on-peak demand and electricity use while maintaining thermal comfort and enhancing grid flexibility and reliability.

Grid-interactive buildings↗
DOE OSTI2023

Picosecond magneto-optic thermometry measurements of nanoscale thermal transport in AlN thin films

The thermal conductivity Λ of wide bandgap semiconductor thin films, such as AlN, affects the performance of high-frequency devices, power devices, and optoelectronics. However, accurate measurements of Λ in thin films with sub-micrometer thicknesses and Λ > 100 W m -1 K -1 is challenging. Widely used pump/probe metrologies, such as time–domain thermoreflectance (TDTR) and frequency–domain thermoreflectance, lack the spatiotemporal resolution necessary to accurately quantify thermal properties of sub-micrometer thin films with high Λ. In this work, we use a combination of magneto-optic thermometry and TiN interfacial layers to significantly enhance the spatiotemporal resolution of pump/probe thermal transport measurements. We use our approach to measure Λ of 100, 400, and 1000 nm AlN thin films. We coat AlN thin films with a ferromagnetic thin-film transducer with the geometry of (1 nm-Pt/0.4 nm-Co) x3 /(2 nm-TiN). This PtCo/TiN transducer has a fast thermal response time of <50 ps, which allows us to differentiate between the thermal response of the transducer, AlN thin film, and substrate. For the 100, 400, and 1000 nm thick AlN films, we determine Λ to be 200 ± 80, 165 ± 35, and 300 ± 70 W m -1 K -1 , respectively. We conclude with an uncertainty analysis that quantifies the errors associated with pump/probe measurements of thermal conductivity, as a function of transducer type, thin-film thermal conductivity, and thin-film thickness. Time resolved magneto-optic Kerr effect experiments can measure films that are three to five times thinner than is possible with standard pump/probe metrologies, such as TDTR. This advance in metrology will enable better characterization of nanoscale heat transfer in high thermal conductivity material systems like wide bandgap semiconductor heterostructures and devices.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Spin excitations and dynamics in 2D magnets: An overview of magnons and magnetic skyrmions

van der Waals magnetic materials open up exciting possibilities to investigate fundamental spin properties in low-dimensional systems and to build compact functional spintronic structures. This review focuses on the recent progress in two-dimensional (2D) magnets that explore beyond the homogenous magnetically ordered state, including magnons (spin waves), magnetic skyrmions, and complex magnetic domains. Properties of these spin and topology excitations in 2D magnets provide insights into spin-orbit interactions and other forms of coupling between electrons, phonons, and spin-dependent excitations. Such spin-based quasiparticles can also serve as information carriers for next-generation high-speed computing elements. Furthermore, we will first lay out the general theoretical basis of dynamical responses in magnetic systems, followed by detailed descriptions of experimental progress in magnons and spin textures (including magnetic domains and skyrmions). Discussion on the experimental techniques and future perspectives are also included.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Reversible control over the distribution of chemical inhomogeneities in multiferroic BiFeO3

Abstract Despite the appeal of flawless order, semiconductor technology has demonstrated that implanting inhomogeneities into single-crystalline materials is pivotal for modern electronics. However, the influence of the local arrangement of chemical inhomogeneities on the material’s functionalities is underexplored. In this work, we control the distribution of chemical inhomogeneities in La 3+ -substituted ferroelectric BiFeO 3 thin films. By means of a stress- and composition-driven phase transition, we trigger the formation of a lattice of La 3+ -rich and La 3+ -poor layers. This ordering correlates with the emergence of an antipolar phase. An electric field restores the original ferroelectric phase and re-randomizes the distribution of the La 3+ inhomogeneities. Leveraging these insights, we tune the polar/antipolar phase coexistence to set the net polarization of La 0.15 Bi 0.85 FeO 3 to any desired value between its saturation limits. Finally, we control the net polarization response in device-compliant capacitor heterostructures to show that inhomogeneity-distribution control is a valuable tool in the design of functional oxide electronics.

Science & Technology - Other Topics↗
DOE OSTI2021

Impact of downhole pressure and fluid-access on the effectiveness of wellbore cement expansion additives

Autogenous shrinkage of wellbore cement widely impairs zonal isolation. MgO-based cement expansion additives (CEAs) can mitigate this shrinkage, or even impart net expansion, by creating porosity through displacive crystal growth-processes. However, both MgO hydration and autogenous shrinkage behaviour depend strongly on stress state. Evaluation of CEA performance in wellbore cements therefore requires testing under elevated pressures representative for subsurface environments. We report experiments addressing the chemical and bulk volume changes that occur in cement hydrating at 10 MPa confining pressure and 90 °C. Volumetric response was investigated as function of MgO concentration, external water supply, and pore pressure decrease through water consumption during reaction. Results show the bulk expansion achieved using MgO-based CEAs diminishes markedly with increasing effective confining pressure or, equivalently, upon restricting fluid supply. This reduced expansion-potential under pressure has profound implications for slurry design, notably regarding CEA-concentrations required to counteract micro-annulus formation while maintaining low cement permeability.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effect of porous transport layer properties on the anode electrode in anion exchange membrane electrolyzers

Anion exchange membrane water electrolyzers (AEMELs) have recently received significant attention due to their potential advantages over existing commercial water electrolysis technologies. However, AEM electrolyzers have not yet met performance and durability targets. One of the critical components in achieving high AEMEL performance is the porous transport layer (PTL) which serves many critical functions in the oxygen evolution reaction (OER) electrode. In this study, several OER PTL attributes were investigated, including: material of construction, fabrication method, feature size, porosity/density, and thickness. It was found that higher porosity helped facilitate multiphase (O 2 , H 2 O, etc.) transport; however, as the porosity increased, the catalyst layer adhesion to the PTL decreased, the contact resistance with the bipolar plate increased and the cell operating voltage increased. It was found that nickel-based PTLs allowed for lower operating voltages than similarly-structured stainless steel PTLs. Improved operating voltages were achieved with both fiber felts and sintered structures by porosity optimization. Furthermore, an increase in thickness did not affect transient voltage response, however, it had a negative effect on performance stability. As a result, the experimental findings presented here provide important insights for development of PTL materials and structures for efficient and low-cost water electrolysis.

08 HYDROGEN↗
DOE OSTI2024

Perspectives and progress on wurtzite ferroelectrics: Synthesis, characterization, theory, and device applications

Wurtzite ferroelectrics are an emerging material class that expands the functionality and application space of wide bandgap semiconductors. Promising physical properties of binary wurtzite semiconductors include a large, reorientable spontaneous polarization, direct band gaps that span from the infrared to ultraviolet, large thermal conductivities and acoustic wave velocities, high mobility electron and hole channels, and low optical losses. The ability to reverse the polarization in ternary wurtzite semiconductors at room temperature enables memory and analog type functionality and quasi-phase matching in optical devices and boosts the ecosystem of wurtzite semiconductors, provided the appropriate combination of properties can be achieved for any given application. In this article, advances in the design, synthesis, and characterization of wurtzite ferroelectric materials and devices are discussed. Highlights include: the direct and quantitative observation of polarization reversal of ~135 μC/cm 2 charge in Al 1-x B x N via electron microscopy, Al 1-x B x N ferroelectric domain patterns poled down to 400 nm in width via scanning probe microscopy, and full polarization retention after over 1000 h of 200 °C baking and a 2× enhancement relative to ZnO in the nonlinear optical response of Zn 1-x Mg x O. In conclusion, the main tradeoffs, challenges, and opportunities in thin film deposition, heterostructure design and characterization, and device fabrication are overviewed.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2020

Deep neural network for the dielectric response of insulators

In this work, we introduce a deep neural network to model in a symmetry preserving way the environmental dependence of the centers of the electronic charge. The model learns from ab initio density functional theory, wherein the electronic centers are uniquely assigned by the maximally localized Wannier functions. When combined with the deep potential model of the atomic potential energy surface, the scheme predicts the dielectric response of insulators for trajectories inaccessible to direct ab initio simulation. The scheme is nonperturbative and can capture the response of a mutating chemical environment. We demonstrate the approach by calculating the infrared spectra of liquid water at standard conditions, and of ice under extreme pressure, when it transforms from a molecular to an ionic crystal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Stripe magnetic order and field-induced quantum criticality in the perfect triangular-lattice antiferromagnet CsCeSe 2

The two-dimensional triangular-lattice antiferromagnet (TLAF) is a textbook example of frustrated magnetic systems. Despite its simplicity, the TLAF model exhibits a highly rich and complex magnetic phase diagram, featuring numerous distinct ground states that can be stabilized through frustrated next-nearest-neighbor couplings or anisotropy. In this paper, we report low-temperature magnetic properties of the TLAF material CsCeSe 2 . The inelastic neutron scattering (INS) together with specific heat measurements and density functional theory calculations of crystalline electric field suggest that the ground state of Ce ions is a Kramers doublet with strong easy-plane anisotropy. Elastic neutron scattering measurements demonstrate the presence of stripe-yz magnetic order that develops below T N = 0.35K, with the zero-field ordered moment of m Ce ≈ 0.65μ B . Application of magnetic field first increases the ordering temperature by about 20% at the intermediate field region and eventually suppresses the stripe order in favor of the field-polarized ferromagnetic state via a continuous quantum phase transition (QPT). The field-induced response demonstrates sizable anisotropy for different in-plane directions, B ∥ a and B ⊥ ⁢a, which indicates the presence of bond-dependent coupling in the spin Hamiltonian. As a result, we further show theoretically that the presence of anisotropic bond-dependent interactions can change the universality class of QPT for B ∥ a and B ⊥ ⁢a.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Novel Co‐Catalytic Activities of Solid and Liquid Phase Catalysts in High‐Rate Li‐Air Batteries

Abstract Li‐air batteries are considered strong candidates for the next‐generation energy storage systems designed for electrical transportation. However, low cyclability and current rates are two major drawbacks that hinder them from further realization. These issues necessitate the discovery of novel materials to significantly enhance the redox process of discharge products. In this study, a novel catalytic system comprised of tin sulfide (SnS) nanoflakes as a solid catalyst and tin iodide (SnI 2 ) as a dual‐functional electrolyte additive is discovered. This system enables operating the battery at high current rates up to 10 000 mA g −1 (corresponding to 1 mA cm −2 ). The SnS catalyst shows outstanding catalytic activity for both oxygen reduction and evolution reactions compared to carbon, noble metals, and other transition metal dichalcogenides. It also exhibits good structural integrity at high rates. The computations indicate numerous possible oxygen reduction sites without oxygen dissociations on the SnS surface through solution mechanism that is likely responsible for the formation of Li 2 O 2 . The calculations also indicate that the role of the SnI 2 is not only reacting with the lithium anode to provide protection but reducing the charge potential by promoting catalytic decomposition of the Li 2 O 2 . This work provides new novel additives for designing high‐rate Li‐air batteries.

25 ENERGY STORAGE↗