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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Reactive Suspension Electrolytes for Lithium Metal Batteries

Lithium metal batteries (LMBs) suffer from dendrite growth and capacity loss, which compromise safety and cycle life. Here, we present a simple reactive suspension electrolyte (RSE) strategy. When metal oxide (MO x ) nanoparticles are dispersed in the liquid electrolyte, in situ formation of Li 2 O and Li–M phases occurs at the lithium metal anode. By studying two different types of RSEs, Type 1 RSEs (i.e., CuO RSE) without metal-Li alloying and Type 2 RSEs (i.e., ZnO RSE and In 2 O 3 RSE) with metal-Li alloying capability, we elucidate the roles of each reaction compound. Here, we find that Li 2 O can improve reversibility of Li metal anode by stabilizing the interphase while Li–M alloy phases guide uniform Li metal plating. Compared to the carbonate-type reference electrolyte, RSEs demonstrate reduced nucleation overpotential, lower interfacial impedance, and higher Coulombic efficiency, leading to an extended cycle life in Li|Li 1 Ni 0.8 Co 0.1 Mn 0.1 O 2 full cells.

Lee, Junyoung [Stanford Univ., CA (United States)]↗
DOE OSTI2024

When van der Waals Met Kagome: A 2D Antimonide with a Vanadium-Kagome Network

2D materials showcase unconventional properties emerging from quantum confinement effects. In this work, a “soft chemical” route allows for the deintercalation of K + from the layered antimonide KV 6 Sb 6 , resulting in the discovery of a new metastable 2D-Kagome antimonide K 0.1(1) V 6 Sb 6 with a van der Waals gap of 3.2 Å. The structure of K 0.1(1) V 6 Sb 6 was determined via the synergistic techniques, including X-ray pair distribution function analysis, advanced transmission electron microscopy, and density functional theory calculations. The K 0.1(1) V 6 Sb 6 compound crystallizes in the monoclinic space group C2/m (a = 9.57(2) Å, b = 5.502(8) Å, c = 10.23(2) Å, β = 97.6(2)°, Z = 2). The [V 6 Sb 6 ] layers in K 0.1(1) V 6 Sb 6 are retained upon deintercalation and closely resemble the layers in the parent compound, yet deintercalation results in a relative shift of the adjacent [V 6 Sb 6 ] layers. The magnetic properties of the K 0.1(1) V 6 Sb 6 phase in the 2–300 K range are comparable to those of KV 6 Sb 6 and another Kagome antimonide KV 3 Sb 5 , consistent with nearly temperature-independent paramagnetism. Electronic band structure calculation suggests a nontrivial band topology with flat bands and opening of band crossing afforded by deintercalation. Transport property measurements reveal a metallic nature for K 0.1(1) V 6 Sb 6 and a low thermal conductivity of 0.6 W K –1 m –1 at 300 K. Additionally, ion exchange in KV 6 Sb 6 via a solvothermal route leads to a successful partial exchange of K + with A + (A = Na, Rb, and Cs). Here, this study highlights the tunability of the layered structure of the KV 6 Sb 6 compound, providing a rich playground for the realization of new 2D materials.

2D↗
DOE OSTI2023

Mycoparasites, Gut Dwellers, and Saprotrophs: Phylogenomic Reconstructions and Comparative Analyses of Kickxellomycotina Fungi

Improved sequencing technologies have profoundly altered global views of fungal diversity and evolution. High-throughput sequencing methods are critical for studying fungi due to the cryptic, symbiotic nature of many species, particularly those that are difficult to culture. However, the low coverage genome sequencing (LCGS) approach to phylogenomic inference has not been widely applied to fungi. Here we analyzed 171 Kickxellomycotina fungi using LCGS methods to obtain hundreds of marker genes for robust phylogenomic reconstruction. Additionally, we mined our LCGS data for a set of nine rDNA and protein coding genes to enable analyses across species for which no LCGS data were obtained. The main goals of this study were to: 1) evaluate the quality and utility of LCGS data for both phylogenetic reconstruction and functional annotation, 2) test relationships among clades of Kickxellomycotina, and 3) perform comparative functional analyses between clades to gain insight into putative trophic modes. In opposition to previous studies, our nine-gene analyses support two clades of arthropod gut dwelling species and suggest a possible single evolutionary event leading to this symbiotic lifestyle. Furthermore, we resolve the mycoparasitic Dimargaritales as the earliest diverging clade in the subphylum and find four major clades of Coemansia species. Finally, functional analyses illustrate clear variation in predicted carbohydrate active enzymes and secondary metabolites (SM) based on ecology, that is biotroph versus saprotroph. Saprotrophic Kickxellales broadly lack many known pectinase families compared with saprotrophic Mucoromycota and are depauperate for SM but have similar numbers of predicted chitinases as mycoparasitic.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Crystallization of the P 3 Sn 4 Phase upon Cooling P 2 Sn 5 Liquid by Molecular Dynamics Simulation Using a Machine Learning Interatomic Potential

We performed molecular dynamics simulations to study the crystallization of the P3Sn4 phase from P 2 Sn 5 liquid using a machine learning (ML) interatomic potential with desirable efficiency and accuracy. Our results capture the liquid properties of P 2 Sn 5 at 1300 K, which is well above the melting temperature. The phase separation and crystallization are observed when P 2 Sn 5 liquid is cooled down below 832 and 505 K, respectively. The simulation results are in good agreement with the experimentally observed phase transformation behaviors and provide useful insights into the complex nucleation and crystallization process at the details of atomistic scale. Our work also demonstrated that ML interatomic potentials based on neural network deep learning are robust and capable of accurately describing the energetics and kinetics of complex materials through molecular dynamics simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A Sobering Examination of the Feasibility of Aqueous Aluminum Batteries

Recent reports on aqueous aluminum (Al) batteries boast encouraging metrics including high energy density, nonflammability, and low raw material cost. However, the poorly understood solvation environment around the trivalent aluminum ions (Al3+) raises uncertainty regarding their feasibility. Furthermore, the corrosiveness of the acidic solutions and degree of hydration of aluminum trifluoromethanesulfonate (Al(OTf)3) salt is routinely mischaracterized. This study provides a rigorous examination of aqueous Al electrolytes, with the first compelling evidence for a dynamic octahedral solvation structure around Al3+ dominated by labile water and OH-, without Al-OTf contact ion pairs, at high concentrations. This solvation behavior and the concomitant electrostatic hydrolysis differs greatly from previously reported water-in-salt electrolytes, and occurs due to the high charge density of the Lewis acidic Al3+. Nuclear magnetic resonance spectroscopy and other physicochemical measurements quantitatively reveal how species activity evolves with concentration. The high proton activity observed in transport and electrochemical measurements constitutes a prohibitive barrier to the feasibility of rechargeable aluminum batteries with aqueous electrolyte.

Pastel, Glenn R.↗
DOE OSTI2023

Thermal Conductivity of a Novel Salt-Hydrogel Complex as a Phase Change Material for Building Thermal Management

Use of electricity for space heating, ventilation and air conditioning in buildings may be better managed through temporary energy storage. Compared with electrochemical storage, the levelized cost of thermal energy storage systems can be lower depending on geographical location and thermophysical properties [1]. In any phase change material (PCM), the rate of absorption and release of thermal energy increases with higher thermal conductivity [2]. However, leading PCMs like paraffin waxes have thermal conductivities on the order of 0.1 W/mK. Glauber’s salt, a salt hydrate, possesses a relatively high thermal conductivity but suffers from supercooling and phase segregation. Research has shown that polymer-based composites with salt hydrates can prevent phase segregation and limit supercooling over hundreds of cycles [3] though the thermal conductivity of the composite may be reduced leading to low energy storage rates. Here, we report thermal conductivity measurements on polymer hydrogels which are stable in solutions of Glauber’s salt. To measure thermal conductivity of soft gels, we use a 3-omega method [4] where heat flows bidirectionally through a substrate below and through a gel placed on top. This suits measurements of both gels and liquids unlike transient plane heat source or transient hot wire methods. We report measurements of thermal conductivity of salt-hydrogel complexes as a function of temperature, cross-linking and salt concentration. In addition, we present modeling of thermal conductivity of sodium sulfate solutions with available theories. We finally employ polarized optical microscopy to observe inside the transparent hydrogel networks, showing that precipitating crystals may influence thermal conductivity measurements for high salt concentrations. Our thermal conductivity results combined with enthalpy of phase change, mass density and specific heat are essential to accurately design thermal storage systems for energy-efficient buildings.

composite, thermal conductivity↗
DOE OSTI2020

Materials Data on Y3HoFe4(Ge2O7)4 by Materials Project

HoY3Fe4(Ge2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.46 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.47 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.47 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.47 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with five GeO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.18 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with five GeO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.18 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with five GeO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.18 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with five GeO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.17 Å. There are eight inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–54°. There is two shorter (1.78 Å) and two longer (1.79 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. In the fifth Ge4+ site, Ge4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–2.36 Å. In the sixth Ge4+ site, Ge4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–2.36 Å. In the seventh Ge4+ site, Ge4+ is bonded to four O2- atoms to form distorted GeO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. In the eighth Ge4+ site, Ge4+ is bonded to four O2- atoms to form distorted GeO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+, one Fe3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Fe3+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one Y3+, and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+, one Fe3+, and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Fe3+, and one Ge4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one Ge4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one Ge4+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Ge4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Ge4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Ge4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one Y3+, and one Ge4+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Digital Modeling on Large Kernel Metamaterial Neural Network

Deep neural networks (DNNs) utilized recently are physically deployed with computational units (e.g., CPUs and GPUs). Such a design might lead to a heavy computational burden, significant latency, and intensive power consumption, which are critical limitations in applications such as Internet of Things (IoT), edge computing, and usage of drones. Recent advances in optical computational units (e.g., metamaterial) have shed light on energy-free and light-speed neural networks. However, the digital design of the metamaterial neural network (MNN) is fundamentally limited by its physical limitations, such as precision, noise, and bandwidth during fabrication. Moreover, the unique advantages of MNN’s (e.g., light-speed computation) are not fully explored via standard 3×3 convolution kernels. In this paper, we propose a novel large kernel metamaterial neural network (LMNN) that maximizes the digital capacity of the state-of-the-art (SOTA) MNN with model re-parametrization and network compression, while also considering the optical limitation explicitly. The new digital learning scheme can maximize the learning capacity of MNN while modeling the physical restrictions of meta-optics. With the proposed LMNN, the computation cost of the convolutional front-end can be offloaded to fabricated optical hardware. The experimental results on two publicly available datasets demonstrate that the optimized hybrid design improved classification accuracy while reducing computational latency. In conclusion, the development of the proposed LMNN is a promising step towards the ultimate goal of energy-free and light-speed AI.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Coherent band-edge oscillations and dynamic longitudinal-optical phonon mode splitting as evidence for polarons in perovskites

The coherence of collective modes, such as phonons and polarons, and their modulation of electronic states is long sought in complex systems, which is a crosscutting issue in photovoltaics and quantum electronics. In photovoltaic cells and lasers based on metal halide perovskites, the presence of polarons, i.e., photocarriers dressed by the macroscopic motion of charged lattice, assisted by terahertz (THz) longitudinal-optical (LO) phonons, has been intensely studied yet is still debated. This may be key for explaining the remarkable properties of the perovskite materials, e.g., defect tolerance, long charge lifetimes, and diffusion lengths. In this work we use the intense single-cycle THz pulse with peak electric field up to E THz = 1000 kV/cm to drive coherent polaronic band-edge oscillations at room temperature in CH 3 NH 3 PbI 3 (MAPbI 3 ). We reveal the oscillatory behavior is dominated by a specific quantized lattice vibration mode at $ω$ LO ~ 4 THz, which is both dipole and momentum forbidden. THz-driven coherent polaron dynamics exhibits distinguishing features: room temperature coherent oscillations at ω LO longer than 1 ps in both single crystals and thin films, mode-selective modulation of different band-edge states assisted by electron-phonon interaction, and dynamic mode splitting at low temperature due to entropy and anharmonicity of organic cations. Our results demonstrate intense THz-driven coherent band-edge modulation is a powerful probe of electron-lattice coupling phenomena and polaronic quantum control in perovskites.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Cataclysmic Variables in the First Year of the Zwicky Transient Facility

Using selection criteria based on amplitude, time, and color, we have identified 329 objects as known or candidate cataclysmic variables (CVs) during the first year of testing and operation of the Zwicky Transient Facility. Of these, 90 are previously confirmed CVs, 218 are strong candidates based on the shape and color of their light curves obtained during 3–562 days of observation, and the remaining 21 are possible CVs but with too few data points to be listed as good candidates. Almost half of the strong candidates are within 10 deg of the galactic plane, in contrast to most other large surveys that have avoided crowded fields. The available Gaia parallaxes are consistent with sampling the low mass transfer CVs, as predicted by population models. Our follow-up spectra have confirmed Balmer/helium emission lines in 27 objects, with four showing high-excitation He ii emission, including candidates for an AM CVn, a polar, and an intermediate polar. Our results demonstrate that a complete survey of the Galactic plane is needed to accomplish an accurate determination of the number of CVs existing in the Milky Way.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

The High Latitude Spectroscopic Survey on the Nancy Grace Roman Space Telescope

The Nancy Grace Roman Space Telescope will conduct a High Latitude Spectroscopic Survey (HLSS) over a large volume at high redshift, using the near-IR grism (1.0–1.93 μm, R = 435–865) and the 0.28 deg 2 wide-field camera. We present a reference HLSS that maps 2000 deg 2 and achieves an emission-line flux limit of 10 -16 erg s -1 cm -2 at 6.5σ, requiring ~0.6 yr of observing time. We summarize the flowdown of the Roman science objectives to the science and technical requirements of the HLSS. We construct a mock redshift survey over the full HLSS volume by applying a semianalytic galaxy formation model to a cosmological N-body simulation and use this mock survey to create pixel-level simulations of 4 deg 2 of HLSS grism spectroscopy. We find that the reference HLSS would measure ~10 million H α galaxy redshifts that densely map large-scale structure at z = 1–2 and 2 million [O III] galaxy redshifts that sparsely map structures at z = 2–3. We forecast the performance of this survey for measurements of the cosmic expansion history with baryon acoustic oscillations and the growth of large-scale structure with redshift-space distortions. We also study possible deviations from the reference design and find that a deep HLSS at f line > 7 × 10 -17 erg s -1 cm -2 over 4000 deg 2 (requiring ~1.5 yr of observing time) provides the most compelling stand-alone constraints on dark energy from Roman alone. This provides a useful reference for future optimizations. The reference survey, simulated data sets, and forecasts presented here will inform community decisions on the final scope and design of the Roman HLSS.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Extreme Antiscaling Performance of Slippery Omniphobic Covalently Attached Liquids

Scale formation presents an enormous cost to the global economy. Classical nucleation theory dictates that to reduce the heterogeneous nucleation of scale, the surface should have low surface energy and be as smooth as possible. Past approaches have focused on lowering surface energy via the use of hydrophobic coatings and have created atomically smooth interfaces to eliminate nucleation sites, or both, via the infusion of low-surface-energy lubricants into rough superhydrophobic substrates. Although lubricant-based surfaces are promising candidates for antiscaling, lubricant drainage inhibits their utilization. Here, we develop methodologies to deposit slippery omniphobic covalently attached liquids (SOCAL) on arbitrary substrates. Similar to lubricant-based surfaces, SOCAL has ultralow roughness and surface energy, enabling low nucleation rates and eliminating the need to replenish the lubricant. To enable SOCAL coating on metals, we investigated the surface chemistry required to ensure high-quality functionalization as measured by ultralow contact angle hysteresis (<3°). Using a multilayer deposition approach, we first electrophoretically deposit (EPD) silicon dioxide (SiO 2 ) as an intermediate layer between the metallic substrate and SOCAL. The necessity of EPD SiO 2 is to smooth (<10 nm roughness) as well as to enable the proper surface chemistry for SOCAL bonding. To characterize antiscaling performance, we utilized calcium sulfate (CaSO 4 ) scale tests, showing a 20× reduction in scale deposition rate than untreated metallic substrates. Descaling tests revealed that SOCAL dramatically decreases scale adhesion, resulting in rapid removal of scale buildup. Furthermore, our work not only demonstrates a robust methodology for depositing antiscaling SOCAL coatings on metals but also develops design guidelines for the creation of antifouling coatings for alternate applications such as biofouling and high-temperature coking.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Investigation of the cesium activation of Ga⁢N photocathodes by low-energy electron microscopy

Low-energy electron microscopy (LEEM) was performed on p-Ga⁢N samples during in situ cesium deposition. LEEM images of electron reflectivity recorded as a function of the incident electron energy at different Cs coverages allowed to spatially resolve the evolution of the local work function (WF) during the activation process. While the average WF drops by more than 3 eV, the local WF remains quite uniform across the surface throughout the activation process. Maximum fluctuations of less than 0.2 eV were observed in the WF maps for Cs coverage of a fraction of a monolayer. These fluctuations are mainly related to the surface topography, in particular, to the atomic steps’ structure, which replicates the substrate miscut. Apart from these weak spatial fluctuations, no Cs clusters that would induce strong local WF contrast were observed at the scale of the 20-nm resolution of the measurements. These observations agree with the simple model of semiconductor activation to negative electron affinity that describes the formation of a dipole layer as responsible for the lowering of the WF. Additionally, at complete Cs coverage, the WF becomes fully homogeneous over the surface, smoothing out features originating from defects and topography.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Experimental achievement and signatures of ignition at the National Ignition Facility

An inertial fusion implosion on the National Ignition Facility, conducted on August 8, 2021 (N210808), recently produced more than a megajoule of fusion yield and passed Lawson's criterion for ignition [Phys. Rev. Lett. 129, 075001 (2022)]. Here we describe the experimental improvements that enabled N210808 and present the first experimental measurements from an igniting plasma in the laboratory. Ignition metrics like the product of hot-spot energy and pressure squared, in the absence of self-heating, increased by ~ 35%, leading to record values and an enhancement from previous experiments in the hot-spot energy (~ 3×), pressure (~ 2×), and mass (~ 2×). These results are consistent with self-heating dominating other power balance terms. The burn rate increases by an order of magnitude after peak compression, and the hot-spot conditions show clear evidence for burn propagation into the dense fuel surrounding the hot spot. These novel dynamics and thermodynamic properties have never been observed on prior inertial fusion experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Development of the Generation 3 Particle Pilot Plant Falling Particle Receiver

A falling particle receiver (FPR) has been designed to integrate with the G3P3-USA pilot plant currently being constructed at the National Solar Thermal Test Facility (NSTTF) at Sandia National Laboratories. This receiver integrates several innovative design features including a converging tunnel (SNOUT), an optimized cavity geometry, and a multistage “catch-and-release” trough. Details about the integration of these features and the final G3P3-USA FPR design and construction are described. Ray-tracing models of the FPR utilizing the NSTTF heliostat field are developed leveraging previous modeling efforts using SolTrace. Models demonstrate that at least 1.5 MWth of incident radiative energy can be provided to the FPR on a clear day throughout a typical year in Albuquerque, NM. Spillage fluxes around the periphery of the aperture are within acceptable bounds for the majority of the year. Intercept factors are computed for each utilized heliostat at the Vernal equinox to provide guidance to heliostat operators during operation of the system.

Mills, Brantley↗
DOE OSTI2025

Probing substrate water access through the O1 channel of Photosystem II by single site mutations and membrane inlet mass spectrometry

Abstract Light-driven water oxidation by photosystem II sustains life on Earth by providing the electrons and protons for the reduction of CO 2 to carbohydrates and the molecular oxygen we breathe. The inorganic core of the oxygen evolving complex is made of the earth-abundant elements manganese, calcium and oxygen (Mn 4 CaO 5 cluster), and is situated in a binding pocket that is connected to the aqueous surrounding via water-filled channels that allow water intake and proton egress. Recent serial crystallography and infrared spectroscopy studies performed with PSII isolated fromThermosynechococcus vestitus(T. vestitus) support that one of these channels, the O1 channel, facilitates water access to the Mn 4 CaO 5 cluster during its S 2 →S 3 and S 3 →S 4 →S 0 state transitions, while a subsequent CryoEM study concluded that this channel is blocked in the cyanobacteriumSynechocystis sp.PCC 6803, questioning the role of the O1 channel in water delivery. Employing site-directed mutagenesis we modified the two O1 channel bottleneck residues D1-E329 and CP43-V410 (T. vestitusnumbering) and probed water access and substrate exchange via time resolved membrane inlet mass spectrometry. Our data demonstrates that water reaches the Mn 4 CaO 5 cluster via the O1 channel in both wildtype and mutant PSII. In addition, the detailed analysis provides functional insight into the intricate protein-water-cofactor network near the Mn 4 CaO 5 cluster that includes the pentameric, near planar ‘water wheel’ of the O1 channel.

Plant Sciences↗
DOE OSTI2022

High and temperature-insensitive piezoelectric performance in the lead-free Sm-doped BiFeO 3 –BaTiO 3 ceramics with high Curie temperature

Large sensor piezoelectric constant (d 33 = 334 pC/N) and superior actuator piezoelectric constant (d 33 * = 552 pm/V) as well as a high Curie temperature (T C = 454 °C) were obtained simultaneously in the lead-free 0.67Bi 1.03 FeO 3 -0.33Ba 1-x Sm x TiO 3 ceramics. Such an excellent and temperature-insensitive piezoelectric performance with only 10% temperature variation of piezoelectric strain at the range of 25–125 °C is highly desirable for real applications. The structural origin of the enhanced piezoelectric performance is mainly attributed to the morphotropic phase boundary and the highest known tetragonality (c T /a T = 1.02) in such materials. Transmission electron microscopy and electro-mechanical phenomenological theory demonstrate that the superior d 33 and d 33 * are associated with the hybrids nanodomains (60–90 nm) and flattened thermodynamic energy profile owing to the local structure heterogeneity. Furthermore, these results are superior as the piezoelectric properties are temperature-independent and the material has large d 33 *, and high TC compared to other lead-free piezoelectric ceramics.

36 MATERIALS SCIENCE↗