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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Evidence That Sharp Interfaces Suppress Recombination in Thick Organic Solar Cells

Commercialization and scale-up of organic solar cells (OSCs) using industrial solution printing requires maintaining maximum performance at active-layer thicknesses >400 nm – a characteristic still not generally achieved in non-fullerene acceptor OSCs. NT812:PC71BM is a rare system whose performance increases up to these thicknesses due to highly suppressed charge recombination relative to the classic Langevin model. The suppression in this system, however, uniquely depends on device processing, pointing towards the role of nano-morphology. We investigate the morphological origins of this suppressed recombination by combining results from a suite of X-ray techniques. We are surprised to find that while all investigated devices are composed of pure, similarly aggregated nanodomains, Langevin reduction factors can still be tuned from ~2 to >1000. This indicates that pure aggregated phases are insufficient for non-Langevin (reduced) recombination. Instead, we find that large well-ordered conduits and, in particular, sharp interfaces between domains appear to help to keep opposite charges separated and percolation pathways clear for enhanced charge collection in thick active layers. To our knowledge, this is the first quantitative study to isolate donor/acceptor interfacial width correlated to non-Langevin charge recombination. Furthermore, this new structure-property relationship will be key to successful commercialization of printed OSCs at scale.

14 SOLAR ENERGY↗
DOE OSTI2025

Enhanced polymorph metastability drives glycine nucleation in aqueous salt solutions

Crystal nucleation from aqueous solutions influences countless geological, biochemical, astrophysical, environmental, and materials science–related phenomena, including ice formation, the manufacturing of active pharmaceutical ingredients, development of diseases such as Alzheimer’s and the origin of life itself. Understanding and controlling nucleation is essential for designing materials with specific properties, developing strategies to inhibit or promote crystallization in various contexts and preventing pathological aggregation in neurodegenerative diseases. Similar to the protein structure prediction problem—where a single amino acid sequence can in theory adopt one most stable conformation but in practice may sample multiple competing conformations—crystal nucleation faces a parallel challenge: the same chemical species can form diverse polymorphs under different environmental conditions (e.g., temperature, pressure, solvent). Each polymorph presents its own set of physical and chemical properties, highlighting the importance of understanding and controlling polymorph selection in fields ranging from pharmaceuticals to materials design. Despite advances in experimental and computational methods for studying phase transitions and polymorph stability, nucleation remains challenging due to its nanoscale nature. Furthermore, in practical settings, salts and impurities can further influence crystal nucleation in diverse contexts, from scaling in pipelines and desalination plants to the durability of concrete and the efficiency of battery materials. This can lead to the formation of polymorphs that may differ from the most stable phase in pure solutions. Or, even though the final structure might appear same irrespective of whether the environment contained impurities or not, the mechanism through which it was formed might be completely different and not intuitive.

Wang, Ruiyu [University of Maryland, College Park,↗
DOE OSTI2025

Search for neutron decay into an antineutrino and a neutral kaon in 0.401 megaton-years exposure of Super-Kamiokande

We searched for bound neutron decay via 𝑛 → $\bar{𝜈}$ +𝐾 0 predicted by the grand unified theories in 0.401 Mton·years exposure of all pure water phases in the Super-Kamiokande detector. About 4.4 times more data than in the previous search have been analyzed by a new method including a spectrum fit to kaon invariant mass distributions. No significant data excess has been observed in the signal regions. As a result of this analysis, we set a lower limit of 7.8 × 10 32 years on the neutron lifetime at a 90% confidence level.

Cherenkov detectors↗
DOE OSTI2026

How Well Can CMIP6 Models Represent the Observed Influence of the Pacific and Indian Oceans on the Indian Summer Monsoon Rainfall?

This study evaluates the ability of CMIP6 climate models to simulate the observed effects of tropical Pacific and Indian Ocean sea surface temperature anomalies (SSTAs) on Indian summer monsoon rainfall (ISMR) variability. Using observational data and the large ensemble historical simulations of seven CMIP6 models from 1950 to 2014, we applied a cyclostationary linear inverse model (CS-LIM) to isolate the impacts of tropical Pacific SSTAs, Indian Ocean SSTAs and their interaction on the interannual variability of ISMR. Overall, CMIP6 models well reproduced the observed enhanced (reduced) ISMR variability from Pacific SSTAs (Indian Ocean SSTAs and the Indo-Pacific interaction), but with varying spatial patterns and magnitudes. While CESM2 and E3SM-2-0 showed the best agreement with observations for the effects of Pacific SSTAs and the Indo-Pacific interaction, respectively, CMIP6 models showed mixed results for the impacts from Indian Ocean SSTAs. Composite analysis of ISMR anomalies during the developing phases of pure and co-occurring El Niño-Southern Oscillation (ENSO) and Indian Ocean dipole (IOD) events revealed that the impacts from Pacific SSTAs were captured reasonably well by E3SM-2-0, CESM2, MIROC6, and MPI-ESM1-2-LR, while E3SM-2-0 also showed the best agreement with observations for the effects from the Indo-Pacific interaction. However, all models showed substantial biases in simulating the Indian Ocean SSTA impacts on ISMR, especially for pure El Niño events. Overall, this study provides new insights into how individual CMIP6 models simulate the isolated impacts from the tropical Pacific and Indian Oceans, which has important applications for improving ISMR predictions and interpreting ISMR future projections.

monsoon↗
DOE OSTI2024

Deep operator network surrogate for phase-field modeling of metal grain growth during solidification

A deep operator network (DeepONet) has been constructed that generates accurate representations of phase-field model simulations for evolving two dimensional metal grain morphology growing from melt. These representations serve as lower resolution, computationally efficient stand-ins for quick parameter space exploration of solutions to the the Allen-Cahn equations that dictate the phase-field model simulations. The experimental target for the phase-field model is a uranium casting system cooling a 434 g uranium charge from a maximum temperature of 1400° C at an average rate of 30° C / min , traversing the crystallographic phases of the pure metal. Experimental parameters inform the phase-field model, whose higher resolution computational model solutions are used to train the DeepONet in a given parameter space with the aim of developing a faster, more efficient method for predicting the solidifying metal's microstructure at different potential experimental values. The final DeepONet generates high accuracy, lower resolution predictions with cumulative relative approximation error over all timesteps of less than 0.5%, while ensuring solutions remain within physically feasible ranges. Further, these relative error values are comparable with other state-of-the-art DeepONet models for microstructure evolution, while significantly reducing the amount of training data required. Training a convolutional neural network simultaneously with the DeepONet, enforcing realistic values at the complex metal grain boundaries, and mathematically encoding boundary conditions into the structure of the DeepONet improved prediction accuracy and computational efficiency over a standard DeepONet model.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effects of Ball Milling on the Electrochemical Capacity and Interfacial Stability of Li 2 MnO 3 Cathode Materials

The cycling mechanism of Li 2 MnO 3 cathode materials synthesized by conventional solid-state methods at high temperatures (800-900 °C) has been intensively investigated. Previous studies showed that CO 2 and O 2 gas evolution accounts for most of the charge capacity, followed by some Mn reduction during discharge. In this work, we analyze the effects of ball milling on the structure, surface contaminant, and electrochemical capacity of Li 2 MnO 3 cathode material, with or without a graphitic fluoride (C-F) additive. At the same time, C-F is added to form a protective coating layer that reduces unwanted reactions with the electrolyte during later electrochemical cycling. We find that the C-F ball-milled material shows Li 2 MnO 3 /LiMnO 2 composite phases, while the purely ball-milled material shows a single Li 2 MnO 3 phase. Furthermore, we characterize surface species and gas evolution during the first cycle, which reveals the decomposition of Li 2 CO 3 and the carbonate electrolyte during the first charge, especially during the high potential region (>4.4 V), and the electrochemical reduction of only a small fraction of the evolved gas on the first discharge (<2.75 V). The appearance further demonstrates the repetitive nature of this process during charge and disappearance during discharge of Mn 2p 3/2 X-ray photoelectron spectroscopy (XPS) spectra signals during the first two cycles. These processes result in first discharge specific capacities of only 155 and 170 mAh/g after first charge specific capacities of 210 and 320 mAh/g for the pure ball-milled and ball-milled with C-F materials, respectively. These studies demonstrate the interfacial instability introduced by ball milling. However, the electrochemical capacity is significantly increased, necessitating further investigation to determine whether ball milling can activate Mn-containing cathode materials.

25 ENERGY STORAGE↗
DOE OSTI2026

Phase Transitions of Eutectic High Entropy Alloy AlCoCrFeNi 2.1 Under Shock Compression

High entropy alloys (HEAs) are a new class of metals that exhibit unique mechanical performance. Among HEAs, additively manufactured eutectic high entropy alloys (AM EHEAs) have recently emerged as candidate materials for use in extreme conditions due to their simultaneous high strength and ductility. However, the deformation and structural evolution of AM EHEAs under conditions of high pressure have not been well characterized, limiting their use in extreme applications. Dynamic compression experiments and molecular dynamics simulations are presented to study the structural evolution of AM EHEA AlCoCrFeNi 2.1 when compressed to pressures up to 400 GPa. In situ X-ray diffraction measurements capture the appearance of face-centered cubic and body-centered cubic phases at different pressure conditions, with pure- and mixed-phase regions. Furthermore, understanding the phase stability and structural evolution of the AM EHEA offers new insights to guide the development of high-performance complex materials for extreme conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Strain-relaxed tetragonal MAPbI 3 results in efficient mesoporous solar cells

In mesoporous organo-halide perovskite solar cells, the coexistence of tetragonal phase and cubic phase in the perovskite layer is found to result in strained crystal structure at the mesoporous TiO 2 (mp-TiO 2 )/perovskite heterointerface. This results in structural defects pinholes, grain boundaries, and interfacial porosity which is detrimental towards photovoltaic performance and device stability. The strain at the interface originates from the lattice mismatch between the mp-TiO 2 nanoparticles (NPs) and perovskite. Here, a transformative approach is demonstrated to realize relaxed and high purity tetragonal phase MAPbI 3 (RP) near the mp-TiO 2 interface region. This approach involves inserting a ~2 nm lattice matched buffer layer of cubic CsPbBr 3 between mp-TiO 2 NPs and MAPbI 3 , which serves as a template for epitaxial growth for top MAPbI 3 . As a result, the solar cell with relaxed MAPbI3 shows a power conversion efficiency (PCE) of 22.12% with significantly enhanced environmental, light, and thermal stability.

14 SOLAR ENERGY↗
DOE OSTI2021

A numerical study of reversible plasticity using continuum dislocation mechanics

In this contribution, an elasto-viscoplastic fast Fourier transform-based (EVPFFT) numerical implementation of the Mesoscale Field Dislocation Mechanics (MFDM) formulation, called MFDM-EVPFFT, is applied to study the reversible plastic behavior of periodic two-phase crystalline composites with an elasto-viscoplastic plastic matrix and a purely elastic second phase. Additionally, periodic laminate microstructures of this kind with different periods (i.e. sizes) are considered to examine the size dependence of the Bauschinger effect and hardening during cyclic loading. Comparisons with classic composite effects obtained with conventional crystal plasticity are discussed. Specifically, the MFDM-EVPFFT results shed light on the hardening mechanisms due to piling-up/unpiling-up of geometrically-necessary dislocations (GND) during reverse loading.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Structural and thermal properties of Na 2 Mn(SO 4 ) 2 ·4H 2 O and Na 2 Ni(SO 4 ) 2 ·10H 2 O

The title compounds were prepared via a wet chemistry route and their crystal structures were determined from single crystal X-ray diffraction data. Na 2 Mn(SO 4 ) 2 ·4H 2 O crystallizes with a monoclinic symmetry, space group P2 1 /c, with a = 5.5415(2), b = 8.3447(3), c = 11.2281(3) Å, β = 100.172(1)°, V = 511.05(3) Å 3 and Z = 2. Na 2 Ni(SO 4 ) 2 ·10H 2 O also crystallizes with a monoclinic symmetry, space group P2 1 /c, with a = 12.5050(8), b = 6.4812(4), c = 10.0210(6) Å, β = 106.138(2)°, V = 780.17(8) Å3 and Z = 2. Na 2 Mn(SO 4 ) 2 ·4H 2 O is a new member of the blödite family of compounds, whereas Na 2 Ni(SO 4 ) 2 ·10H 2 O is isostructural with Na 2 Mg(SO 4 ) 2 ·10H 2 O. The structure of Na 2 Mn(SO 4 ) 2 ·4H 2 O is built up of [Mn(SO 4 ) 2 (H 2 O) 4 ] 2– building blocks connected through moderate O–H…O hydrogen bonds with the sodium atoms occupying the large tunnels along the a axis and the manganese atom lying on an inversion center, whereas the structure of Na 2 Ni(SO 4 ) 2 ·10H 2 O is built up of [Ni(H 2 O) 6 ] 2+ and [Na 2 (SO 4 ) 2 (H 2 O) 4 ] 2– layers. These layers which are parallel to the (100) plane are interconnected through moderate O–H…O hydrogen bonds. Here, the thermal gravimetric- and the powder X-ray diffraction-analyzes showed that only the nickel phase was almost pure. At a temperature above 300 °C, all the water molecules evaporated and a structural phase transition from P2 1 /c-Na 2 Ni(SO 4 ) 2 ·10H 2 O to C2/c-Na 2 Ni(SO 4 ) 2 was observed. C2/c-Na 2 Ni(SO 4 ) 2 is thermally more stable than Na 2 Fe(SO 4 ) 2 and therefore it would be suitable as the positive electrode for sodium ion batteries if a stable electrolyte at high voltage is developed.

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

Primary and secondary ice production: interactions and their relative importance

A discrepancy of up to 5 orders of magnitude between ice crystal and ice nucleating particle (INP) number concentrations was found in the measurements, indicating the potentially important role of secondary ice production (SIP) in the clouds. However, the interactions between primary and SIP processes and their relative importance remain unexplored. In this study, we implemented five different ice nucleation schemes as well as physical representations of SIP processes (i.e., droplet shattering during rain freezing, ice-ice collisional break-up, and rime splintering) in the Community Earth System Model version 2 (CESM2). We ran CESM2 in the single column mode for model comparisons with the DOE Atmospheric Radiation Measurement (ARM) Mixed-Phase Arctic Cloud Experiment (M-PACE) observations. We found that the model experiments with aerosol-aware ice nucleation schemes and SIP processes yield the best simulation results for the M-PACE single-layer mixed-phase clouds. We further investigated the relative importance of ice nucleation and SIP to ice number and cloud phase as well as interactions between ice nucleation and SIP in the M-PACE single-layer mixed-phase clouds. Our results show that SIP contributes 80 % to the total ice formation and transforms ~30 % of pure liquid-phase clouds simulated in the model experiments without considering SIP into mixed-phase clouds. The SIP is not only a result of ice crystals produced from ice nucleation, but also competes with the ice nucleation by reducing the number concentrations of cloud droplets and cloud-borne dust INPs. Conversely, strong ice nucleation also suppresses SIP by glaciating mixed-phase clouds and thereby reducing the amount of precipitation particles (rain and graupel).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Suppressing Cation Migration in Triple-Cation Lead Halide Perovskites

Ion migration represents an intrinsic instability of metal halide perovskite solar cells. In this work, we show that triple-cation FA x MA y Cs 1–x–y PbI 3 [FA + = (NH 2 ) 2 CH + , MA + = CH 3 NH 3 + ] active layers with mixed orthorhombic, post-perovskite (δ ortho -CsPbI 3 ), and cubic perovskite (α) phases (i.e., α/δ-phase FA x MA y Cs 1–x–y PbI 3 ) exhibit improved cation stability against applied bias relative to pure α-phase perovskites (i.e., FA 0.85 Cs 0.15 PbI 3 and FA 0.76 MA 0.15 Cs 0.09 PbI 3 ). Infrared photothermal heterodyne imaging and time-of-flight secondary ion mass spectrometry are used to visualize exclusive α-phase perovskite lateral device A + cation accumulation (depletion) at perovskite negative (positive) electrode interfaces. The resulting compositional heterogeneities lead to degradation. Operational stability testing of solar cells reveals similar degradation behavior; α/δ-phase FA x MA y Cs 1–x–y PbI 3 lateral devices/solar cells, by contrast, show improved stabilities. Enhanced α/δ-FA x MA y Cs 1–x–y PbI 3 stability is rationalized by δortho-phase inclusions, acting as barriers through which A + cations do not easily migrate. This study thus provides new insights into cation migration in FA x MAyCs 1–x–y PbI 3 perovskites and suggests a materials design strategy toward suppressing cation instabilities in hybrid perovskites.

14 SOLAR ENERGY↗
DOE OSTI2021

Review of Low-Cost Organic and Inorganic Phase Change Materials with Phase Change Temperature between 0°C and 65°C

Phase change materials (PCMs) that undergo a phase transition may be used to provide a nearly isothermal latent heat storage at the phase change temperature. This work reports the energy storage material cost ($/kWh) of various PCMs with phase change between 0-65°C. Four PCM classes are analyzed for their potential use in building systems: 1) inorganic salt hydrates, 2) organic fatty acids, 3) organic fatty alcohols, and 4) organic paraffin waxes. Many salt hydrates have low material costs (0.09 - 2.53 $-kg-1), high latent heat of fusion (100-290 J-g-1), and high densities (1.3-2.6 g-cm-3), leading to favorable volumetric storage density and low energy storage costs, 50-130 kWh-m3 and 0.90-40 $-kWh-1, respectively. Some salts are notably more expensive due to their scarcity or pressures from competing industries such as lithium-based salts. Fatty acids have the lowest energy storage cost in the temperature range 8-17°C at 6.50 – 40 $-kWh-1. Despite favorable latent heat (125 – 250 J-g-1) their low density gives (0.9 g-cm3) gives poor volumetric storage capacity, 32 – 80 kWh-m3. Fatty alcohols generally have high material costs 2.50 – 200 $-kg-1 which leads to high energy storage costs, 40-3000 $/kWh. With latent heat and density similar to fatty acids, fatty alcohols have poor volumetric energy storage, 43 – 55 kWh-m-3.Paraffin waxes containing only a single length carbon chain have a higher energy cost (15 – 500 $-kWh-1) than generic paraffin waxes containing many lengths of carbon chains (7 – 30 $-kWh-1). Pure waxes have a discrete phase change temperature due to their homogeneity. In contrast, a less refined generic wax with several carbon chain lengths is more likely to have a pronounced temperature glide during its phase change. Pure single carbon chain waxes are generally required for applications <45°C as generic paraffin waxes melt between 45-70°C. For many waxes, a solid-solid transition occurs at temperatures below the solid-liquid phase change. For pure paraffins with carbon content ≥22 C atoms, these transitions may appear near the same temperature resembling a temperature glide.The challenges with fatty acids, fatty alcohols, and waxes are low thermal conductivity, low density, some flammability concerns, and compatibility issues with some common engineering materials such as polymers. Challenges with salt hydrates are pronounced supercooling (>5°C), incongruent melting, and corrosiveness. All PCMs may degrade if exposed to ambient conditions and therefore require proper sealing.

Hirschey, Jason↗
DOE OSTI2023

Responsive blends of block copolymers stabilize the hexagonally perforated lamellae morphology

Blends of block copolymers can form phases and exhibit features distinct from the constituent materials. Herein we study thin film blends of cylinder-forming and lamellar-forming block copolymers across a range of substrate surface energies. Blend materials are responsive to interfacial energy, allowing selection of pure or coexisting phases based on surface chemistry. Blending stabilizes certain motifs that are typically metastable, and can be used to generate pure hexagonally perforated lamellar thin films across a range of film thicknesses and surface energies. This tolerant behavior is ascribed to the ability of blend materials to redistribute chains to stabilize otherwise high-energy defect structures. The blend responsiveness allows the morphology to be spatially defined through multi-tone chemical surface patterns.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Interactions between Surface Chemistry and Gas-Phase Combustion: New Optical Tools for Probing Flame-Wall Interactions and the Heterogeneous Chemistry of Soot Growth and Oxidation in Flame. Final report

Some of the most stubborn and technologically critical problems in combustion are dominated by heterogeneous processes. While purely gas-phase combustion systems have been the subject of intense theoretical and experimental study, combustion phenomena occurring at interfaces are far less understood. This is partly caused by the lack of experimental approaches capable of probing locations very close to an interface, especially in the hostile environment of combustion. For laser-based optical techniques, measurements taken near interfaces are often complicated by laser scattering from the surface interfering with relatively weak signals. Further, for measurements intended to probe molecular species adsorbed at the interface between a gas-phase combustion reaction and a condensed phase material, signals are generally overwhelmed by contributions from the bulk phases, causing the small contribution from the interfacial molecular species to be undetectable. Our goal in this project has been to develop new optical tools for imaging chemical species, temperature, and surface species at and near surfaces or interfaces of relevance to combustion. We have placed focus on the development and refinement of ultrafast techniques such as femtosecond coherent Raman imaging and femtosecond/picosecond sum-frequency generation (SFG) scattering, as well as the models used to simulate such spectra under differing conditions of pressure and chemical speciation. The two physical phenomena initially targeted for study in this project were flamewall interactions, and the growth of particulates in flames.

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

Reduced Energetic Disorders in Dion–Jacobson Perovskites for Efficient and Spectral Stable Blue LEDs

Metal halide perovskites have witnessed great success in green, red, and near-infrared light-emitting diodes (LEDs), yet blue LEDs still lag behind. Reducing undesired energetic disorders – broad n -phases and halide segregation – is considered as the most critical strategy to further improve the performances. Here, the study reports a newly designed and synthesized di-ammonium ligand with rigid π -conjugated rings and additional methyl groups to construct Dion–Jacobson (DJ) structure. Augmented coordination from the extra ammonium site and increased effective bulkiness from methyl groups lead to better distribution control over conventional mono-ammonium ligands. This enhances the radiative recombination of blue emissions in the film with homogeneous energy landscape and improved surface morphology, as evidenced by a series of imaging and mapping techniques. As a result, it demonstrates DJ perovskite LEDs (PeLEDs) with peak external quantum efficiencies of ≈4% at 484 nm and ≈11% at 494 nm, which are among the top reported for pure DJ phase-based PeLEDs in the corresponding wavelength regions. The results deepen the understanding of regulating energetic disorders in perovskite materials via molecular engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Partition between supercooled liquid droplets and ice crystals in mixed-phase clouds based on airborne in situ observations

Abstract. The onset of ice nucleation in mixed-phase clouds determines the lifetime and microphysical properties of ice clouds. In this work, we develop a novel method that differentiates between various phases of mixed-phase clouds, such as clouds dominated by pure liquid or pure ice segments, compared with those having ice crystals surrounded by supercooled liquid water droplets or vice versa. Using this method, we examine the relationship between the macrophysical and microphysical properties of Southern Ocean mixed-phase clouds at −40 to 0 °C (e.g. stratiform and cumuliform clouds) based on the in situ aircraft-based observations during the US National Science Foundation Southern Ocean Clouds, Radiation, Aerosol Transport Experimental Study (SOCRATES) flight campaign. The results show that the exchange between supercooled liquid water and ice crystals from a macrophysical perspective, represented by the increasing spatial ratio of regions containing ice crystals relative to the total in-cloud region (defined as ice spatial ratio), is positively correlated with the phase exchange from a microphysical perspective, represented by the increasing ice water content (IWC), decreasing liquid water content (LWC), increasing ice mass fraction, and increasing ice particle number fraction (IPNF). The mass exchange between liquid and ice becomes more significant during phase 3 when pure ice cloud regions (ICRs) start to appear. Occurrence frequencies of cloud thermodynamic phases show a significant phase change from liquid to ice at a similar temperature (i.e. −17.5 °C) among three types of definitions of mixed-phase clouds based on ice spatial ratio, ice mass fraction, or IPNF. Aerosol indirect effects are quantified for different phases using number concentrations of aerosols greater than 100 or 500 nm (N>100 and N>500, respectively). N>500 shows stronger positive correlations with ice spatial ratios compared with N>100. This result indicates that larger aerosols potentially contain ice-nucleating particles (INPs), which facilitate the formation of ice crystals in mixed-phase clouds. The impact of N>500 is also more significant in phase 2 when ice crystals just start to appear in the mixed phase compared with phase 3 when pure ICRs have formed, possibly due to the competing aerosol indirect effects on primary and secondary ice production in phase 3. The thermodynamic and dynamic conditions are quantified for each phase. The results show stronger in-cloud turbulence and higher updraughts in phases 2 and 3 when liquid and ice coexist compared with pure liquid or ice (phases 1 and 4, respectively). The highest updraughts and turbulence are seen in phase 3 when supercooled liquid droplets are surrounded by ice crystals. These results indicate both updraughts and turbulence support the maintenance of supercooled liquid water amongst ice crystals. Overall, these results illustrate the varying effects of aerosols, thermodynamics, and dynamics through various stages of mixed-phase cloud evolution based on this new method that categorizes cloud phases.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Sustainable materials acceleration platform reveals stable and efficient wide-bandgap metal halide perovskite alloys

The vast chemical space of emerging semiconductors, like metal halide perovskites, and their varied requirements for semiconductor applications have rendered trial-and-error environmentally unsustainable. Here, in this work, we demonstrate RoboMapper, a materials acceleration platform (MAP), that achieves 10-fold research acceleration by formulating and palletizing semiconductors on a chip, thereby allowing high-throughput (HT) measurements to generate quantitative structure-property relationships (QSPRs) considerably more efficiently and sustainably. We leverage the RoboMapper to construct QSPR maps for the mixed ion FA 1-y Cs y Pb(I 1-x Br x ) 3 halide perovskite in terms of structure, bandgap, and photostability with respect to its composition. We identify wide-bandgap alloys suitable for perovskite-Si hybrid tandem solar cells exhibiting a pure cubic perovskite phase with favorable defect chemistry while achieving superior stability at the target bandgap of ~1.7 eV. RoboMapper’s palletization strategy reduces environmental impacts of data generation in materials research by more than an order of magnitude, paving the way for sustainable data-driven materials research.

36 MATERIALS SCIENCE↗