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At least 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Investigating the mixing between two black hole populations in LIGO-Virgo-KAGRA GWTC-3

Here, we introduce a population model to analyze the mixing between hypothesised power-law and ~ 35M ⊙ Gaussian bump black hole populations in the latest gravitational wave catalog, GWTC 3, estimating their co-location and separation. We find a relatively low level of mixing, $3.1^{+5.0}_{-3.1}$%, between the power-law and Gaussian populations, compared to the percentage of mergers containing two Gaussian bump black holes, $5.0^{+3.2}_{-1.7}$%. Our analysis indicates that black holes within the Gaussian bump are generally separate from the power-law population, with only a minor fraction engaging in mixing and contributing to the $\mathcal{M}$ ~ 14M ⊙ peak in the chirp mass. This leads us to identify a distinct population of Binary Gaussian Black Holes (BGBHs) that arise from mergers within the Gaussian bump. We suggest that current theories for the formation of the massive 35M ⊙ Gaussian bump population may need to reevaluate the underlying mechanisms that drive the preference for BGBHs.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2011

Wallops' Low Elevation Link Analysis for the Constellation Launch/Ascent Links

Prior to the redirection of the Constellation Program, the Wallops 11.3-meter ground station was tasked to support the Orion's Dissimilar Voice (DV) link and the Ares's Development Flight Instrument (DFI) link. Detailed analysis of the launch trajectories indicates that during the launch and ascent operation, the critical events of Orion-Ares main engine cut off (MECO) and Separation occur at low elevation angle. We worked with engineers from both Wallops Flight Facility (WFF) and Johnson Space Center (JSC) to perform an intensive measurement and link analysis campaign on the DV and DFI links. The main results were as follows: (1) The DV links have more than 3 dB margin at MECO and Separation. (2) The DFI links have 0 dB margin at Separation during certain weather condition in summer season. (3) Tropospheric scintillation loss is the major impairment at low elevation angle. (4) The current scintillation models in the Recommendation ITU-R P.618 (Propagation data and prediction methods required for the design of Earth-space telecommunication systems), which are based on limited experimental and theoretical work, exhibit idiosyncratic behaviors. We developed an improved model based on the measurements of recent Shuttle mission launch and ascent links and the ITU propagation data. (5) Due to the attitude uncertainty of the Orion-Ares stack, the high dynamics of the launch and ascent trajectory, and the irregularity of the Orion and Ares antenna patterns, we employed new link analysis approach to model the spacecraft antenna gain. In this paper we discuss the details of the aforementioned results.

Cheung, Kar-Ming↗
DOE OSTI2026

Comprehensive Characterization of Water Group Ion Composition and Distributions in Saturn's Magnetosphere With Cassini Plasma Spectrometer Data

Saturn's magnetosphere is continuously supplied with neutrals from the Enceladus plume and the icy rings, which undergo ionization and charge-exchange to form a complex water-group plasma environment. While the Cassini Plasma Spectrometer (CAPS) instrument has provided extensive compositional information, detailed separation of individual water-group ion species in time-of-flight (TOF) data has not previously been achieved. In this study, we perform forward modeling of CAPS-IMS energy-per-charge (E/Q) and TOF spectra obtained between 2004 and 2012 to resolve O + , OH + , H 2 O + , and H 3 O + and to characterize their plasma properties, including number density, temperature, and thermodynamic κ. Our results demonstrate that O + is the dominant thermal ion species throughout Saturn's magnetosphere, comprising up to ∼70% of the total ion population beyond ∼5 Saturn radii (R S ). In contrast, molecular ions such as OH + , H 2 O + , and H 3 O + dominate closer to Enceladus but rapidly dissociate into atomic ions between ∼5 and 10 R S . This radial region is also characterized by the steepest increase in plasma flow speed, which rises from ∼40% to ∼80% of rigid corotation. Simultaneously, ion velocity distributions approach Maxwell–Boltzmann equilibrium, as indicated by high kappa values. These findings provide new constraints on the ion–neutral chemistry that regulates the balance between molecular and atomic ions in Saturn's magnetosphere. They also emphasize the critical role of the 5–10 R S region as a transition zone for both plasma composition and dynamics. Our results refine previous CAPS-based studies and underscore the need to incorporate seasonal variability and ionospheric coupling into future global models of Saturn's plasma environment.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Structure and dynamics of $\mathrm{Fe_{90}}$$\mathrm{Si_3}$$\mathrm{O_7}$ liquids close to Earth's liquid core conditions

Using an artificial neural-network machine learning interatomic potential, we have performed molecular dynamics simulations to study the structure and dynamics of $\mathrm{Fe_{90}}$$\mathrm{Si_3}$$\mathrm{O_7}$ liquid close to the Earth's liquid core conditions. Here, the simulation results reveal that the short-range structural order (SRO) in the $\mathrm{Fe_{90}}$$\mathrm{Si_3}$$\mathrm{O_7}$ liquid is very strong. About 80% of the atoms are arranged in crystallinelike SRO motifs. In particular, ~ $70$% of Fe-centered clusters can be classified as either hexagonal-close-packed-like or icosahedrallike SRO motifs. The SRO clusters centered on Fe, Si, or O atoms are strongly intermixed and homogenously distributed throughout the liquid. The atomic structure of the liquid and the fractions of dominant SRO clusters are not sensitive to pressure/temperature used in the simulations except that the SRO of the O-centered clusters is enhanced close to inner core pressures. The O-diffusion coefficient is about two to three times larger than the Fe and Si ions and increases more rapidly in the deeper core regions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2000

Reconnection Remnants in the Magnetic Cloud of October 18-19, 1995: A Shock, Monochromatic Wave, Heat Flux Dropout and Energetic Ion Beam

Evidence is presented that the WIND spacecraft observed particle and field signatures on October 18-19, 1995 due to reconnection near the footpoints of a magnetic cloud (i.e., between 1 and 5 solar radii). These signatures include: (1) an internal shock traveling approximately along the axis of the magnetic cloud, (2) a simple compression of the magnetic field consistent with the footpoint magnetic fields being thrust outwards at speeds much greater than the solar wind speed, (3) an electron heat flux dropout occurring within minutes of the shock indicating a topological change resulting from disconnection from the solar surface, (4) a very cold 5 keV proton beam and (5) an associated monochromatic wave. We expect that, given observations of enough magnetic clouds, Wind and other spacecraft will see signatures similar to the ones reported here indicating reconnection. However, these observations require the spacecraft to be fortuitously positioned to observe the passing shock and other signatures and will therefore be associated with only a small fraction of magnetic clouds. Consistent with this, a few magnetic clouds observed by Wind have been found to possess internal shock waves.

Collier, Michael R.↗
DOE OSTI2023

Structure and thermodynamics of water adsorption in NU-1500-Cr

Abstract Metal-organic frameworks (MOFs) are a class of materials with diverse chemical and structural properties, and have been shown to effectively adsorb various types of guest molecules. The mechanism of water adsorption in NU-1500-Cr, a high-performance atmospheric water harvesting MOF, is investigated using a combination of molecular dynamics simulations and infrared spectroscopy. Calculations of thermodynamic and dynamical properties of water as a function of relative humidity allow for following the adsorption process from the initial hydration stage to complete filling of the MOF pores. Initial hydration begins at the water molecules that saturate the open Cr 3+ sites of the framework, which is then followed by the formation of water chains that extend along the channels connecting the hexagonal pores of the framework. Water present in these channels gradually coalesces and fills the hexagonal pores sequentially after the channels are completely hydrated. The development of hydrogen-bond networks inside the MOF pores as a function of relative humidity is characterized at the molecular level using experimental and computational infrared spectroscopy. A detailed analysis of the OH-stretch vibrational band indicates that the low-frequency tail stems from strongly polarized hydrogen-bonded water molecules, suggesting the presence of some structural disorder in the experimental samples. Strategies for designing efficient water harvesting MOFs are also proposed based on the mechanism of water adsorption in NU-1500-Cr.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

A high-order Lagrangian-decoupling method for the incompressible Navier-Stokes equations

A high-order Lagrangian-decoupling method is presented for the unsteady convection-diffusion and incompressible Navier-Stokes equations. The method is based upon: (1) Lagrangian variational forms that reduce the convection-diffusion equation to a symmetric initial value problem; (2) implicit high-order backward-differentiation finite-difference schemes for integration along characteristics; (3) finite element or spectral element spatial discretizations; and (4) mesh-invariance procedures and high-order explicit time-stepping schemes for deducing function values at convected space-time points. The method improves upon previous finite element characteristic methods through the systematic and efficient extension to high order accuracy, and the introduction of a simple structure-preserving characteristic-foot calculation procedure which is readily implemented on modern architectures. The new method is significantly more efficient than explicit-convection schemes for the Navier-Stokes equations due to the decoupling of the convection and Stokes operators and the attendant increase in temporal stability. Numerous numerical examples are given for the convection-diffusion and Navier-Stokes equations for the particular case of a spectral element spatial discretization.

Ho, Lee-Wing↗
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↗
NASA NTRS2016

NASA SNPP SIPS - Following in the Path of EOS

NASA's Earth Science Data Information System (ESDIS) Project has been operating NASA's Suomi National Polar-Orbiting Partnership (SNPP) Science Data Segment (SDS) since the launch in October 2011. At launch, the SDS focused primarily on the evaluation of Sensor Data Records (SDRs) and Environmental Data Records (EDRs) produced by the Joint Polar Satellite System (JPSS), a National Oceanic and Atmosphere Administration (NOAA) Program, as to their suitability for Earth system science. During the summer of 2014, NASA transitioned to the production of standard Earth Observing System (EOS)-like science products for all instruments aboard Suomi NPP. The five Science Investigator-led Processing Systems (SIPS): Land, Ocean, Atmosphere, Ozone, and Sounder were established to produce the NASA SNPP standard Level 1, Level 2, and global Level 3 products developed by the SNPP Science Teams and to provide the products to NASA's Distributed Active Archive Centers (DAACs) for archive and distribution to the user community. The processing, archiving and distribution of data from NASA's Clouds and the Earth's Radiant Energy System (CERES) and Ozone Mapper/Profiler Suite (OMPS) Limb instruments will continue. With the implementation of the JPSS Block 2 architecture and the launch of JPSS-1, the SDS will receive SNPP data in near real-time via the JPSS Stored Mission Data Hub (JSH), as well as JPSS-1 and future JPSS-2 data. The SNPP SIPS will ingest EOS compatible Level 0 data from the EOS Data Operations System (EDOS) element for their data processing, enabling the continuous EOS-SNPP-JPSS Satellite Data Record.

near real time↗
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↗