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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Multimodal Atomic Force Microscopy for the Characterization of Metallic Particulates

This study investigates the utility of multimodal, or functional, atomic force microscopy (AFM) for the characterization of individual particles and particle ensembles. In single-particle analyses, AFM imaging modes provided orthogonal insights into mechanical and magnetic properties that are not accessible through conventional electron microscopy. Although the experiments were inherently delicate and time-intensive, with an observed sample loss rate of approximately 30%, these techniques enabled the qualitative differentiation of grain structures and magnetic domains, underscoring the challenges of experimental robustness. For particle ensembles, AFM enabled the extraction of reliable 2D and 3D particle size distributions. However, efforts to chemically differentiate particles based on mechanical property contrasts were limited by scaling effects and the qualitative nature of the data. Overall, multimodal AFM offers valuable complementary information, but its application requires careful consideration of methodological limitations, particularly for sample integrity, calibration, and scalability of mechanical and magnetic measurements. This report is organized to first address the application of AFM to single-particle analysis using various imaging modalities, followed by its potential role in ensemble-level particle screening and differentiation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Dataset for "FLEXPART-WRF simulations to assess dust transport in the convective boundary layer at the Southern Great Plains site"

Soil dusts are an important source of aerosol in agricultural regions and can affect the Earth’s radiation budget through the modification of cloud properties, and in particular, through their ability to act as ice nucleating particles. In order to impact cloud properties, agricultural soil dusts need to be transported from the point of emission to cloud-relevant altitudes. Vertical transport within the planetary boundary layer is strongly controlled by turbulence and is challenging to represent accurately in regional and global models. Large-eddy simulations (LES) are run at resolutions capable of resolving most of the turbulent energy directly and can thus better simulate vertical transport. In this study, we leverage the LES ARM Symbiotic Simulation and Observation (LASSO) large-eddy simulations to simulate vertical transport of agricultural dust within the turbulent boundary layer using a modified version of the stochastic dispersion model FLEXPART-WRF. We find that the modified model is better capable of simulating particle transport due to turbulence, and that particle size was the greatest factor in determining particle lifetime. Individual meteorology and particle density had intermediate effects upon particle transport, while release height had little effect upon simulation results. Finally, we utilize a quasi-single column model (QSCM) approach to determine how our results compare to a parameterized treatment of turbulence. The QSCM simulations led to greater tracer transport out of the boundary layer, with ramifications for any studies utilizing a Lagrangian stochastic model to understand tracer dispersion. These results highlight the importance of accurately simulating turbulence for understanding particle transport.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Mathematical Modeling of Multi-Phenomena Anisotropic Systems: Ejection of Primary Aerosols during the Fast Pyrolysis of Biomass

This study introduces a novel particle model for biomass fast pyrolysis, incorporating an anisotropic cylindrical particle to address mass and energy transport coupled with aerosol ejection, which previous models have overlooked. The main contribution lies in developing a model that considers aerosol generation in anisotropic cylindrical particles for the first time, addressing bubbling dynamics and bursting within the liquid phase. The population balance equation describes bubble dynamics and aerosol formation, capturing phenomena like nucleation, growth, coalescence, and bursting. The model employs the method of moments with bubble volume as an internal variable, substantially reducing computational costs by eliminating dependence on this variable. Results highlight the significant impact of anisotropy and particle size on aerosol ejection: smaller, less elongated particles experience faster heating, quicker conversion, and the increased accumulation of the liquid intermediate phase. Specifically, 1 mm diameter particles yield higher concentrations of metaplast and bio-oil aerosols, exceeding 15%, compared to concentrations below 11% for 3 mm particles. This model provides insights into aerosol structure (volume, surface area), aiding in understanding aerosol reactivity at the reactor scale.

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

An attribution of the low single-scattering albedo of biomass burning aerosol over the southeastern Atlantic

Abstract. Aerosol over the remote southeastern Atlantic is some of the most sunlight-absorbing aerosol on the planet: the in situ free-tropospheric single-scattering albedo at the 530 nm wavelength (SSA530 nm) ranges from 0.83 to 0.89 within ORACLES (ObseRvations of Aerosols above CLouds and their intEractionS) aircraft flights from late August–September. Here we seek to explain the low SSA. The SSA depends strongly on the black carbon (BC) number fraction, which ranges from 0.15 to 0.4. Low organic aerosol (OA)-to-BC mass ratios of 8–14 and modified combustion efficiency values >0.975 point indirectly to the dry, flame-efficient combustion of primarily grass fuels, with back trajectories ending in the miombo woodlands of Angola. The youngest aerosol, aged 4–5 d since emission, occupied the top half of a 5 km thick plume sampled directly west of Angola with a vertically consistent BC:ΔCO (carbon monoxide) ratio, indicating a homogenization of the source emissions. The younger aerosol, transported more quickly off of the continent by stronger winds, overlaid older, slower-moving aerosol with a larger mean particle size and fraction of BC-containing particles. This is consistent with ongoing gas condensation and the coagulation of smaller non-BC particles upon the BC-containing particles. The particle volumes and OA:BC mass ratios of the older aerosol were smaller, attributed primarily to evaporation following fragmentation, instead of dilution or thermodynamics. The CLARIFY (CLoud–Aerosol–Radiation Interaction and Forcing: Year 2017) aircraft campaign sampled aerosols that had traveled further to reach the more remote Ascension Island. CLARIFY reported higher BC number fractions, lower OA:BC mass ratios, and lower SSA yet larger mass absorption coefficients compared to this study's. Values from one ORACLES 2017 flight, held midway to Ascension Island, are intermediate, confirming the long-range changes. Overall the data are most consistent with continuing oxidation through fragmentation releasing aerosols that subsequently enter the gas phase, reducing the OA mass, rather than evaporation through dilution or thermodynamics. The data support the following best fit: SSA530nm=0.801+0055⋅(OA:BC) (r=0.84). The fires of southern Africa emit approximately one-third of the world's carbon; the emitted aerosols are distinct from other regional smoke emissions, and their composition needs to be represented appropriately to realistically depict regional aerosol radiative effects.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Electrochemical Characterization of Molten Salt Chemistry During Atmospheric Ingressions

This report describes the salt chemistry and sedimentation studies that were completed in FY23 as part of the Pyrochemical Fuel Cycles – ANL project. The primary objective of these activities was to employ electrochemical methods in order to quantify and gain insights into the reaction mechanisms associated with the interaction of O2 and moisture impurities with the molten chloride salts used for the pyrochemical processing of nuclear materials. If not monitored and controlled, the ingression of these atmospheric impurities can lead to changes in the salt redox conditions and initiate the formation of oxide particles, potentially resulting in operational and safeguards challenges. By elucidating the mechanisms underlying the formation of oxide particles, we can effectively monitor the conditions of the salt and design systems to mitigate the influence of atmospheric O2 and H2O. To achieve these goals, we designed a test system that allowed for precisely controlled gas ingressions into the molten salt vessel. This system included on-line monitoring provided by electrochemical probes that enable near real-time measurements of the salt conditions throughout the course of the experiment. Using this system, we systematically varied experimental conditions, including O2/Ar flow rates and O2 concentrations, to comprehensively understand their impact on solid particle formation. We also used a particle size and shape analyzer to characterize the particles that were generated. Tests in FY23 concentrated on the formation of CeO2 particles, but we also prepared a separate apparatus targeting UO2 particles for use in FY24. We additionally conducted extensive modeling activities in support of this work. This included multiphysics simulations of the gas ingressions along with the development of a machine learning workflow to enable accelerated molecular dynamics modeling of the molten salt chemistry of LiCl-KCl-UCl3. The combination of experimental and modeling tools has allowed us to begin to get a more complete understanding of the reactions that occur when atmospheric ingressions occur in pyroprocessing systems.

Guo, Jicheng↗
DOE OSTI2021

edxia: Microstructure characterisation from quantified SEM-EDS hypermaps

The characterisation of cement paste microstructure is an important step towards understanding durability mechanisms in cementitious materials. Scanning electron microscopy (SEM) coupled with energy dispersive spectroscopy (EDS) is a widely used technique to analyse the microstructure at the micron-scale. However, it is challenging, notably because the characteristic size of many phases is found on a scale smaller than the EDS interaction volume. This work presents a new image analysis framework to identify phases and quantify the microstructure of cementitious materials from SEM-EDS hypermaps. By leveraging domain knowledge, representative points are attributed to phases and mixtures of phases based on ratio plots. Then, quantitative analysis of the microstructure can be carried out (chemical composition, particle size distributions, volume fractions, …). We demonstrate the abilities of the framework, and we present possible applications and extensions of the method. The framework is available as both a graphical interface and a Python code.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The Use of Silver Chloride Injection in Remediation of Iodine-129 by In Situ Capture as Silver Iodide at the F-Area Seepage Basin - 20225

The Savannah River Site (SRS) produced tritium, plutonium, and special nuclear materials for national defense, medicine, and the space programs. As part of operations, the F-Area Seepage Basins operated until 1988 for the disposition of deionized acidic wastewater from the F Separations Facility. The wastewater contained dilute nitric acid and low concentrations of non-radioactive metals, and radionuclides, with the major isotopes being Cs-137, Sr-90, U-235, U-238, Pu-239, Tc-99, I-129, and tritium. The seepage basins were closed in 1988 and backfilled and capped by 1991. The groundwater emanating from beneath the closed and capped seepage basins is acidic and contains elevated levels of both chemical and radiological contaminants. Releases from the groundwater plumes sourced from the F-Area Seepage Basins have impacted the water quality of Fourmile Branch, which is a small tributary to the Savannah River, a regional water source. A large pump-and-treat system was constructed in 1997 and operated until 2003 in an attempt to capture the releases to Fourmile Branch. The system in F Area and a similar system in H Area were expensive (∼$1.3 M/month) to operate and produced large quantities of radioactive waste, with concentrations of I- 129 too high to be disposed of at the SRS. In 2004, SRS replaced pump-and-treat with a funnel and gate system that along with operation of a base injection system at the gates reduces the flux of contaminants to the wetlands adjacent to Fourmile Branch. The alkaline solution injected into the aquifer neutralizes the acidic plume and immobilizes many of the cationic constituents. However, base injection is not effective in managing the release of iodine-129, an anionic contaminant. To address iodine-129 SRS and the Savannah River National Laboratory developed an in situ technology that uses ultra-fine ground silver chloride (AgCl) as an injectable capture medium for the sequestration of iodine-129. The AgCl amendment has a very small particle size and is designed to be injected into the contaminated aquifer to capture iodine-129. Dissolved iodine-129 forms a stable and highly insoluble solid (silver iodide) upon contact with AgCl. Laboratory studies, a field scale pilot test (2009), and three deployments (2011, 2015 and 2019) of AgCl have been successfully performed at the F-Area Seepage Basins. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

A review of the effect of nanoclays on the fresh and hardened properties of cement-based materials

This paper provides an overview of the use of nanoclays in cement-based materials. The effect of nanoclays on shear rheological properties will be discussed, with a focus on structural build-up behavior. This macroscale flow behavior will then be tied to the effect of nanoclays on the fresh microstructure as characterized via in-situ particle size measurements and rheological techniques. This will provide insight on the mechanisms underlying the effect of nanoclays on fresh state properties through an improved understanding of their effect on flocculation and coagulation behavior. In addition, secondary effects nanoclays have on the hardening and hardened properties will also be discussed. Examples of casting applications in which nanoclays have been effectively utilized as rheological modifiers, i.e. reducing self-consolidating concrete formwork pressure, extrusion, semi-flowable concrete for slipform paving, and 3D concrete printing, will be presented. Finally, some thoughts on potential directions for future work will be shared.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Toward Stable Cycling of a Cost-Effective Cation-Disordered Rocksalt Cathode via Fluorination

The recently developed Li-excess cation-disordered rock salts (DRXs) exhibit an excellent chemical diversity for the development of alternative Co/Ni-free high-energy cathodes. Herein, the synthesis of a highly fluorinated DRX cathode, Li 1.2 Mn 0.6 Ti 0.2 O 1.8 F 0.2 , based on cost-effective and earth-abundant transition metals, via a solid-state reaction, is reported. The fluorinated DRX cathode using ammonium fluoride precursor exhibits more uniform particle size and delivers a specific discharge capacity of 233 mAh g -1 and specific energy of 754 Wh kg -1 , with 206 mAh g -1 retained after 200 cycles. Further, the combined synchrotron X-ray absorption spectroscopy and resonant inelastic X-ray scattering spectroscopy analysis reveals that the remarkable cycling performance is attributed to the high fluorination and thus enhanced Mn content, enabling the utilization of more Mn redox than the oxide analog. This study demonstrates a great promise to develop next-generation cost-effective DRX cathodes with enhanced capacity retention for high-energy Li-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2024

Interrelationships among methods of estimating microbial biomass across multiple soil orders and biomes: Supporting data

This dataset contains environmental and soil measurements from 18 different locations across the globe including the SPRUCE experiment site and multiple sampling depths, with 17 of these locations having samples processed between 2012-2013 and one location (SPRUCE) collected in 2021 and processed in 2022. Environmental measurements include: mean annual temperature, mean annual precipitation, and 30-day presampling temperature. Soil physicochemical measurements include: particle size analysis (PSA), pH, gravimetric moisture content (GMC), bulk soil carbon (C) and nitrogen (N), total organic C and N, C:N ratio, and dissolved organic carbon (DOC). Soil biological measurements include: microbial biomass carbon (MBC) measured through chloroform fumigation extraction (CFE), gene copy numbers (GCN) of bacteria, fungi, and archaea measured through quantitative polymerase chain reaction (qPCR), DNA yield measured through Nanodrop spectrophotometry, and phospholipid fatty acids (PLFA) of bacteria and fungi measured through PLFA analysis. This data set contains one file in comma separate (*.csv) format.

archaea gene copy number↗
DOE OSTI2021

Towards ternary binders involving limestone additions — A review

The review summarises literature to examine the transition from portland limestone cement system to composite ternary binder systems involving limestone. Interest in limestone addition as an ideal component in multicomponent binder systems has surged as evident from the large volume of literature published in the recent past. A ternary blended system, with co-substitution of limestone, has the potential to complement the reaction of the supplementary cementitious materials (SCMs). The direct addition of limestone powder helps to attain higher substitution levels of portland cement clinker, improve early age properties, and supplement SCM's reactivity. However, the dilution of hydrates could hamper the long-term benefits. In this review, the interaction of fine limestone is classified and elaborated under two broad umbrellas: physical and chemical interactions. The physical interactions can manifest in three ways, namely, filler action, shearing action and improved packing, which alters reaction rate and extent at early ages. The chemical interactions also modify the reaction kinetics and phase assemblage due to nucleation of C-S-H on calcite surfaces, preservation of the ettringite phase and formation of carboaluminates. Two different forms of carboaluminate hydrates — hemicarboaluminate and mono-carboaluminate can be present in the hydrate matrix depending on the balance between carbonate ions and aluminates in the pore solution. Several factors such as replacement level, particle size, choice of SCM, its reactivity and reactive aluminates content, sulphate levels, curing temperature, and duration of curing can control the carboaluminate formation, reaction degree of SCMs and chemical interaction from limestone additions. A combination of physical and chemical effects makes fine limestone a potential material for co-substitution with aluminosilicate based SCMs, mainly fly ash, slag, and calcined clay. In this review, the factors affecting limestone-SCM composites are summarised based on a detailed literature survey. The effects of SCM-limestone cement composites on hydration kinetics, reaction chemistry, the reactivity of SCMs, the stability of hydrated phases, and contribution to the physical structure development and macroscopic properties by evaluating hydration and mechanical properties are discussed. The importance of AFm (Al{sub 2}O{sub 3}–Fe{sub 2}O{sub 3}-mono) phases in various deterioration mechanisms in concrete and their influence on performance characteristics in different exposure environment is critically appraised.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Crystallographic Evidence of Size-Dependent Bond Flexibility in Metal–Organic Framework Nanocrystals

Size-dependent electronic, magnetic, and optical behavior suggests that metal–organic frameworks become softer materials as their particle sizes decrease, but direct evidence is lacking. Here, we report variable-temperature powder X-ray diffraction data of Fe(1,2,3-triazolate)2 particles that offer crystallographic insight into size-dependent bond flexibility. Rietveld refinement reveals size-dependent positive thermal expansion upon downsizing the crystalline domains from 178 to 9 nm, with a 6-fold increase from 16 MK –1 to 96 MK –1 . Here, this behavior occurs in tandem with size-dependent elongation of metal–ligand bonds and increasing thermal displacement parameters, consistent with pronounced metal-linker bond lability. We propose that these effects, as well as size-dependent annealing of crystallite sizes, originate from the high charge density and surface stress of smaller particles. Taken together, these results provide structural evidence that size reduction serves as a synthetic route to controlling the dynamic response of materials to external stimuli.

Crystals↗
DOE OSTI2021

Modeling discontinuous dynamic recrystallization containing second phase particles in magnesium alloys utilizing phase field method

Pre-existing second phase particles can induce particle stimulated nucleation (PSN) and pinning effect on grain boundaries during DRX process of magnesium alloys. The interaction among pinning effect, PSN mechanism and strain-induced grain boundary migration (SIBM) nucleation mechanism imposes challenge in quantitative study of microstructure evolution. A phase field model that describes discontinuous dynamic recrystallization process considering second phase particles (PF-DDRX-SP) which mainly distribute along grain boundaries is developed. The second phase order parameter with diffusion interface is introduced to the free energy function. With considering the pinning effect of second phase particles on grain boundaries, the grain boundary energy couples the interaction between second phase and grains. The effect of second phase on dislocation density evolution is considered in the model, and the PSN and SIBM mechanism are both executed by limiting the nucleation position to the grain boundary and the second phase interface. For the validation, the initial topology consistent with initial microstructure is applied to the simulation of DRX kinetics and flow behavior of AZ80 magnesium alloy, and great reliability and accuracy of developed model is indicated. Furthermore, through the model, the microstructure evolution with different particle size and with different volume fraction of round particle during DRX process were simulated. Finally, the results show that particles with higher dispersion reduce the number of DRX nuclei, which indicate that second phase particles suppress the nucleation at grain boundaries because of the pinning effect. More importantly, the proposed model could also quantitatively predict the relationships between the parameters of second phase particles and DRX behaviors, and enable to optimize the initial second phase structure in a uniform grain structure during thermomechanical process.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Enhancing nanostructured nickel-rich lithium-ion battery cathodes via surface stabilization

Layered, nickel-rich lithium transition metal oxides have emerged as leading candidates for lithium-ion battery (LIB) cathode materials. High-performance applications for nickel-rich cathodes, such as electric vehicles and grid-level energy storage, demand electrodes that deliver high power without compromising cell lifetimes or impedance. Nanoparticle-based nickel-rich cathodes seemingly present a solution to this challenge due to shorter lithium-ion diffusion lengths compared to incumbent micrometer-scale active material particles. However, since smaller particle sizes imply that surface effects become increasingly important, particle surface chemistry must be well characterized and controlled to achieve robust electrochemical properties. Moreover, residual surface impurities can disrupt commonly used carbon coating schemes, which result in compromised cell performance. Using x-ray photoelectron spectroscopy, here we present a detailed characterization of the surface chemistry of LiNi0.8Al0.15Co0.05O2 (NCA) nanoparticles, ultimately identifying surface impurities that limit LIB performance. With this chemical insight, annealing procedures are developed that minimize these surface impurities, thus improving electrochemical properties and enabling conformal graphene coatings that reduce cell impedance, maximize electrode packing density, and enhance cell lifetime fourfold. Overall, this work demonstrates that controlling and stabilizing surface chemistry enables the full potential of nanostructured nickel-rich cathodes to be realized in high-performance LIB technology.

Lim, Jin-Myoung↗
DOE OSTI2020

Infrared Optical Constants from Pressed Pellets of Powders: I. Improved n and k Values of (NH4)(2)SO(4)from Single-Angle Reflectance

In combination with other parameters, the real, n(?), and imaginary, k(?), components of the complex refractive index, = n + ik, can be used to simulate the optical properties of a material in different forms, e.g. its infrared spectra. But obtaining reliable values of the optical constants n/k for solid materials is challenging due to the lack of optical quality specimens, usually crystals, large enough to measure. An alternative to crystals is to press the powder into a uniform disk. We have produced pellets from ammonium sulfate, (NH4)2SO4, powder and derived the pellets’ n and k values via single-angle reflectance using a specular reflectance device in combination with a Fourier transform infrared spectrometer. The single-angle technique measures amplitude of light reflected from the material as a function of wavelength over a wide spectral domain; the optical constants are determined from the reflectance data using the Kramers-Kronig relationship. We investigate several parameters associated with the pellets and pellet formation and their effects upon delivering the most reliable n/k values. Parameters studied include pellet diameter, mass and density (void space), drying, grinding, sieving and particle size in the pellet formation, as well as pressing pressure and duration. Of these parameters, using size-selected mixtures of dried, small (< 100 µm) particles and pressing at = 10 tons for at least 30 minutes were found key to forming highly reflective samples. Comparison to two sets of previous literature n(?) and k(?) values obtained from crystalline (NH4)2SO4 both as crystal reflectance as well as extinction spectra of aerosols measured in a flow tube show reasonable agreement, but suggests the present values, as confirmed from two independent techniques, represent a substantial improvement for n/k values for (NH4)2SO4, also demonstrating promise to measure the optical constants of other materials.

Optical constants, index of refraction, single-ang↗
DOE OSTI2023

Aerosol Particle Deposition on a Spent Nuclear Fuel Assembly Spacer Grid

The flow and particle deposition patterns on surfaces in an idealized spacer grid for a 17x17 pressurized water reactor (PWR) assembly in a spent fuel canister are modeled using computational fluid dynamics (CFD) with laminar flow. The effects of gravitational settling, non-Stokesian flow, and particle slip are first rigorously analyzed. From the analysis, non-Stokesian effects and slip may be neglected for the particle sizes and conditions expected in a canister. For particles that do not settle out, a swirling flow pattern at the corners of a spacer grid channel directs particles to the leeward side of the flow vanes where much of the deposition occurs. Particle deposition increases with increasing particle diameter. Deposition also increases with decreasing flow velocity as this provides more time for particles to settle and deposit on the leeward side of the flow vanes. The fraction of particles that are transmitted through a spacer grid is determined as a function of inlet gas velocity and particle diameter by running the CFD calculation for each set of conditions and for each particle diameter. Curve fits of the transmission curve as a function of particle diameter for a specified spacer grid and flow velocity are applied to a lognormal particle mass density function for the inlet particles. The resulting mass density function and aerosol mass fraction that passes through the spacer grid can be determined analytically without resorting to numerical iteration. A sample calculation of the analytical solution is demonstrated for a lognormal particle mass density function.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Hierarchical microstructures: a potential route to enhanced stability in structural materials for advanced nuclear reactors

The drive to increase efficiency in nuclear energy systems is leading to the need for materials that operate at higher temperatures and stress levels for extended periods, while maintaining stable microstructures to ensure their performance is not compromised. A novel route to producing materials that can perform well in such environments is the creation of hierarchical microstructures. A hierarchical microstructure is a microstructure in which features are present at multiple length scales simultaneously. In this work, a hierarchical microstructure is fabricated in a nickel-base superalloy, featuring nanometer-size gamma precipitates inside larger gamma-prime particles, which are in turn embedded in the gamma matrix phase. The hierarchical features of the microstructure lead to enhanced stability of the gamma-prime precipitates during annealing; the particle size does not follow the expected t^(1/3) growth law predicted by the classic LSW theory. Phase-field simulations are used to understand the unexpected stability of the gamma-prime precipitates.

36 MATERIALS SCIENCE↗