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DOE OSTI2022

The missing base molecules in atmospheric acid–base nucleation

Abstract Transformation of low-volatility gaseous precursors to new particles affects aerosol number concentration, cloud formation and hence the climate. The clustering of acid and base molecules is a major mechanism driving fast nucleation and initial growth of new particles in the atmosphere. However, the acid–base cluster composition, measured using state-of-the-art mass spectrometers, cannot explain the measured high formation rate of new particles. Here we present strong evidence for the existence of base molecules such as amines in the smallest atmospheric sulfuric acid clusters prior to their detection by mass spectrometers. We demonstrate that forming (H2SO4)1(amine)1 is the rate-limiting step in atmospheric H2SO4-amine nucleation and the uptake of (H2SO4)1(amine)1 is a major pathway for the initial growth of H2SO4 clusters. The proposed mechanism is very consistent with measured new particle formation in urban Beijing, in which dimethylamine is the key base for H2SO4 nucleation while other bases such as ammonia may contribute to the growth of larger clusters. Our findings further underline the fact that strong amines, even at low concentrations and when undetected in the smallest clusters, can be crucial to particle formation in the planetary boundary layer.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Nucleation of Grain Boundary Phases

Here, we derive a theory that describes homogeneous nucleation of grain boundary (GB) phases. Our analysis takes account of the energy resulting from the GB phase junction, the line defect separating two different GB structures, which is necessarily a dislocation as well as an elastic line force due to the jump in GB stresses. The theory provides analytic forms for the elastic interactions and the core energy of the GB phase junction that, along with the change in GB energy, determines the nucleation barrier. We apply the resulting nucleation model to simulations of GB phase transformations in tungsten. Our theory explains why under certain conditions GBs cannot spontaneously change their structure even to a lower energy state.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Controlling selective nucleation and growth of dysprosium islands on graphene by metal intercalation

We report metal intercalation is an effective method to modify the physical and chemical properties of low-dimensional systems such as epitaxial graphene. Here, we show that the nucleation and growth of metal nanostructures on epitaxial graphene on SiC(0001) can be dramatically changed by metal intercalation. Using scanning tunneling microscopy experiments, we demonstrate that dysprosium (Dy) metal islands are selectively nucleated on the area with Dy intercalation under both graphene and carbon buffer layers, while the adjacent area with only buffer layer intercalated remains relatively bare. Using first-principles calculations based on density functional theory, we show that adsorption of Dy adatom on the preferred nucleation area is energetically more favorable than on other areas. Moreover, changes in the electronic structure and the interlayer spacing upon Dy intercalation obtained from our calculations are also consistent with experimental observations. Our results indicate that metal intercalation is a promising way to manipulate the interaction between graphene and deposited adatoms.

2-dimensional systems↗

DOE OSTI2025

Implications of Aerosol Physicochemical Properties Including Ice Nucleation at ARM Mega Sites for Improved Understanding of Microphysical Atmospheric Cloud Processes (Final Technical Report)

Continuous, long-term measurements of atmospheric ice-nucleating particles (INPs) that influence clouds and precipitation were conducted to investigate the abundance and variability of ground-level INPs across the world. Three field campaigns were organized by the DOE Atmospheric Radiation Measurement (ARM) program, including Examining INP from Southern Great Plains (ExINP-SGP, 2019), Examining INP from Eastern North Atlantic (ExINP-ENA, 2020 – 2021), and Examining INP from North Slope of Alaska (ExINP-NSA, 2021 – 2024). Additional small-scale supporting field experiments were performed in 2019 and 2021 to collect airborne particulate matter at SGP for complementary laboratory characterization of the particles’ physical and chemical properties [Aerosol-Ice Formation Closure Pilot Study (AEROICESTUDY), 2019; ExINP-SGP II, 2021]. In these studies, the PI’s team measured INP concentration with both real-time and laboratory measurements in a wide range of freezing temperatures ($T$ from 0 °C to about –30 °C). This project elucidated spatial variability and seasonality in the abundance of immersion mode active INPs across three ARM sites using a single instrument, a Portable Ice Nucleation Experiment (PINE) chamber version 03 (PINE-03 hereafter). Collocated aerosol and meteorological data were analyzed to assess the correlation between ambient INP abundance, air mass origin region, and meteorological variability. Our findings suggest very high freezing efficiency of INPs at the NSA site across the measured temperatures (ice nucleation active surface site density, $n_s(T)$, $\approx 2 \times 10^{8} - 10^{10}$ m -2 for from –16 to –31 °C), which is a factor of 10 – 1000 times greater efficiency as compared to that found in the previous mid-latitude INP measurements in autumn using the same instrument; surprisingly high INP abundance ($\ge 1 \text{ L}^{-1}$ at –25 °C) for the examined temperatures throughout the year that PINE-03 did not measure at other sites; and high INP concentration in spring, possibly related to arctic haze episodes.

58 GEOSCIENCES↗

DOE OSTI2021

Understanding Solid Electrolyte Interphase Nucleation and Growth on Lithium Metal Surfaces

Experiments and theory are needed to decode the exact structure and distribution of components of a passivation layer formed at the anode surface of Li metal batteries, known as the Solid Electrolyte Interphase (SEI). Due to the inherent dynamic behavior as well as the lithium reactivity, the SEI structure and its growth mechanisms are still unclear. This study uses molecular simulation and computational chemistry tools to investigate the initial nucleation and growth dynamics of LiOH and Li2O that provide us with thermodynamics and structural information about the nucleating clusters of each species. Following the most favorable pathways for the addition of each of the components to a given nascent SEI cluster reveals their preferential nucleation mechanisms and illustrates different degrees of crystallinity and electron density distribution that are useful to understand ionic transport through SEI blocks.

25 ENERGY STORAGE↗

DOE OSTI2021

Laboratory and field studies of ice-nucleating particles from open-lot livestock facilities in Texas

Abstract. In this work, an abundance of ice-nucleating particles (INPs) from livestock facilities was studied through laboratory measurements from cloud-simulation chamber experiments and field investigation in the Texas Panhandle. Surface materials from two livestock facilities, one in the Texas Panhandle and another from McGregor, Texas, were selected as dust proxies for laboratory analyses. These two samples possessed different chemical and biological properties. A combination of aerosol interaction and dynamics in the atmosphere (AIDA) measurements and offline ice spectrometry was used to assess the immersion freezing mode ice nucleation ability and efficiency of these proxy samples at temperatures above −29 ∘C. A dynamic filter processing chamber was also used to complement the freezing efficiencies of submicron and supermicron particles collected from the AIDA chamber. For the field survey, periodic ambient particle sampling took place at four commercial livestock facilities from July 2017 to July 2019. INP concentrations of collected particles were measured using an offline freezing test system, and the data were acquired for temperatures between −5 and −25 ∘C. Our AIDA laboratory results showed that the freezing spectra of two livestock dust proxies exhibited higher freezing efficiency than previously studied soil dust samples at temperatures below −25 ∘C. Despite their differences in composition, the freezing efficiencies of both proxy livestock dust samples were comparable to each other. Our dynamic filter processing chamber results showed on average approximately 50 % supermicron size dominance in the INPs of both dust proxies. Thus, our laboratory findings suggest the importance of particle size in immersion freezing for these samples and that the size might be a more important factor for immersion freezing of livestock dust than the composition. From a 3-year field survey, we measured a high concentration of ambient INPs of 1171.6 ± 691.6 L−1 (average ± standard error) at −25 ∘C for aerosol particles collected at the downwind edges of livestock facilities. An obvious seasonal variation in INP concentration, peaking in summer, was observed, with the maximum at the same temperature exceeding 10 000 L−1 on 23 July 2018. The observed high INP concentrations suggest that a livestock facility is a substantial source of INPs. The INP concentration values from our field survey showed a strong correlation with measured particulate matter mass concentration, which supports the importance of size in ice nucleation of particles from livestock facilities.

58 GEOSCIENCES↗

DOE OSTI2021

Effects of marine organic aerosols as sources of immersion-mode ice-nucleating particles on high-latitude mixed-phase clouds

Mixed-phase clouds are frequently observed in high-latitude regions and have important impacts on the surface energy budget and regional climate. Marine organic aerosol (MOA), a natural source of aerosol emitted over ~70 % of Earth's surface, may significantly modify the properties and radiative forcing of mixed-phase clouds. However, the relative importance of MOA as a source of ice-nucleating particles (INPs) in comparison to mineral dust, and MOA's effects as cloud condensation nuclei (CCN) and INPs on mixed-phase clouds are still open questions. In this study, we implement MOA as a new aerosol species into the Community Atmosphere Model version 6 (CAM6), the atmosphere component of the Community Earth System Model version 2 (CESM2), and allow the treatment of aerosol–cloud interactions of MOA via droplet activation and ice nucleation. CAM6 reproduces observed seasonal cycles of marine organic matter at Mace Head and Amsterdam Island when the MOA fraction of sea spray aerosol in the model is assumed to depend on sea spray biology but fails when this fraction is assumed to be constant. Model results indicate that marine INPs dominate primary ice nucleation below 400 hPa over the Southern Ocean and Arctic boundary layer, while dust INPs are more abundant elsewhere. By acting as CCN, MOA exerts a shortwave cloud forcing change of -2.78 W m-2 over the Southern Ocean in the austral summer. By acting as INPs, MOA enhances the longwave cloud forcing by 0.35 W m-2 over the Southern Ocean in the austral winter. The annual global mean net cloud forcing changes due to CCN and INPs of MOA are -0.35 and 0.016 W m-2, respectively. These findings highlight the vital importance for Earth system models to consider MOA as an important aerosol species for the interactions of biogeochemistry, hydrological cycle, and climate change.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

CACTI ARM Mobile Facility (AMF) Measurements of Ice Nucleating Particles

The dataset comprises measures, using Colorado State University's Ice Spectrometer (IS, an immersion freezing device with a range from 0°C down to -26 to -29°C) of atmosperic ice nucleating particle (INP) concentrations taken on ARM's Mobile Facility (AMF-1) Aerosol Observing System, near Villa Yacanto in central Argentina, during the Cloud, Aerosol, and Complex Terrain Interactions (CACTI) Experiment. A filter sampler was mounted on the AOS trailer (2 m below the AOS inlet). Single-use filter units open to the atmosphere fitted with pre-cleaned and pre-sterilized, 47-mm dia. Nuclepore polycarbonate filters were used. Filters were typically drawn for an 8-hour period, totaling 6000 liters sampled on average. After collection, filters were stored at -20°C until processed. Initial processing to obtain spectra of INP number concentration active via the immersion freezing mechanism versus temperature was conducted using CSU's IS instrument (McCluskey et al., 2018). For measurment of INPs, collected aerosol particles were re-suspended in 7-8 mL of 0.1 µm-filtered deionized (DI) water. Aliquots of each suspension, and serial dilutions, were dispensed into trays which were fit into aluminum blocks in the IS. Samples are cooled at 0.33°C min-1 and the freezing temperatures of wells recorded automatically. Cumulative INP concentrations were determined by first calculating the INPs per mL of suspension based on Vali (1971) and then converting to concentration per standard liter of air using the proportion of the total liquid sample dispensed and the air sample volumes. An aliquot of suspension fro selected samples were also heat treated (95°C for 20 min) to denature and deactivate biological INPs, and another aliquot digested in 10% H2O2 at 95°C under UV-B to remove all organic carbon INPs. McCluskey, C. S., J. Ovadnevaite, M. Rinaldi, J. Atkinson, F. Belosi, D. Ceburnis, S. Marullo, T. C. J. Hill, U. Lohmann, Z. A. Kanji, C. O’Dowd, S. M. Kreidenweis, P. J. DeMott, 2018: Marine and Terrestrial Organic Ice Nucleating Particles in Pristine Marine to Continentally-Influenced Northeast Atlantic Air Masses, Journal of Geophysical Research: Atmospheres, 123, 6196–6212, https://doi.org/10.1029/2017JD028033. Vali, G., 1971: Quantitative evaluation of experimental results on the heterogeneous freezing nucleation of supercooled liquids. J. Atmos. Sci., 28, 402–409.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

CACTI ARM Aerial Facility Measurements of Ice Nucleating Particles

The dataset comprises measures, using Colorado State University's Ice Spectrometer (IS, an immersion freezing device with a range from 0°C down to -26 to -29°C) of atmospheric ice nucleating particle (INP) concentrations taken on the Atmospheric Radiation Measurement (ARM) program Aerial Facilty (AAF) G-1 aircraft. INP measurements on the G-1 were collected from varied altitudes on different flights over the region of the Sierras de Córdoba mountain range of north-central Argentina, centred over ARM's Mobile Facility (AMF-1) near Villa Yacanto, where ground-based INP measures were being taken concurrently. Both studies took place as part of the Cloud, Aerosol, and Complex Terrain Interactions (CACTI) Experiment. A filter sampling system was deployed on the G-1 to collect aerosol particles for post-processing of INPs collected on filters (measuring their immersion freezing ability) once returned to Colorado State University (CSU). Filter holders used were pre-cleaned aluminum in-line units loaded with pre-cleaned and pre-sterilized 47 mm dia. Nuclepore polycarbonate filters (0.2 mm pore size). Filters were drawn for varied times, resulting in varied volumes collected (51 to 1667 SL). Mass flow rate was recorded in real-time so that total sampled volume (at standard temperature and pressure) could be determined. A total of 34 sample filters were collected over the IOP, including 5 blanks. Filters were stored at -20°C freezer prior to frozen return to Colorado State University (CSU). . Processing to obtain spectra of INP number concentration active via the immersion freezing mechanism versus temperature was conducted using CSU's IS instrument (McCluskey et al., 2018). For measurment of INPs, collected aerosol particles were re-suspended in 7 mL of 0.02 µm-filtered deionized water. Aliquots of each suspension, and serial dilutions, were dispensed into trays which were fit into aluminum blocks in the IS. Samples are cooled at 0.33°C min-1 and the freezing temperatures of wells recorded automatically. Cumulative INP concentrations were determined by first calculating the INPs per mL of suspension based on Vali (1971) and then converting to concentration per standard liter of air using the proportion of the total liquid sample dispensed and the air sample volumes. Aliquots of suspensions from selected samples were also heat treated (95°C for 20 min) to denature and deactivate biological INPs, and digested in 10% H2O2 at 95°C under UV-B to remove all organic carbon INPs. McCluskey, C. S., J. Ovadnevaite, M. Rinaldi, J. Atkinson, F. Belosi, D. Ceburnis, S. Marullo, T. C. J. Hill, U. Lohmann, Z. A. Kanji, C. O’Dowd, S. M. Kreidenweis, P. J. DeMott, 2018: Marine and Terrestrial Organic Ice Nucleating Particles in Pristine Marine to Continentally-Influenced Northeast Atlantic Air Masses, Journal of Geophysical Research: Atmospheres, 123, 6196–6212, https://doi.org/10.1029/2017JD028033. Vali, G., 1971: Quantitative evaluation of experimental results on the heterogeneous freezing nucleation of supercooled liquids. J. Atmos. Sci., 28, 402–409.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

ARM Data for Examining the Ice-Nucleating Particles from SGP Part II (ExINP-SGP II) Cryogenic Refrigerator Applied to Freezing Test

Knowledge of airborne particulate matter (PM), especially the particles that have supermicron diameters, is key for understanding ice-nucleating particles (INPs). Supported by the Atmospheric Radiation Measurement (ARM) user facility, we sampled PM and surface soil materials at the Southern Great Plains observatory (SGP; 36° 36′ 18″ N, 97° 29′ 6″ W) to systematically compare the INP abundance and ice nucleation efficiency of different SGP samples (i.e., airborne versus surface materials). The field campaign, named Examing INP from SGP II (ExINP-SGP II), was conducted from 20 January to 20 April, 2021. Our data analysis products include (1) physical surface sorption characterization data (i.e., BET, pore volume) of two sets of samples -- SGP Soil and USDA, (2) X-ray diffraction spectra for the same two samples, (3) immersion freezing assay-based ice nucleation active mass density data as a function of freezing temperature for both ambient and surface samples, and (4) time-series data of ambient meteorological conditions, concentration particle counter-derived aerosol particle concentration, and aerosol particle sizer measurement during ExINP-SGP II.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

ExINP NSA Ice Nucleating Particle Concentrations

This data set comprises cumulative ambient ice-nucleating particle (INP) concentrations measured at the National Oceanic and Atmospheric Administration's (NOAA’s) Barrow Atmospheric Baseline Observatory (71.3230° N, 156.6114° W, “BRW” hereafter), next to the Atmospheric Radiation Measurement (ARM) North Slope of Alaska (NSA) site and ~ 6 km northeast of the town of Utqiaġvik. Our INP abundance data were generated using a combination of online instrument, the Portable Ice Nucleation Experiment chamber ver. 3 (PINE-03), and an offline cold stage, the West Texas Cryogenic Refrigerator Applied to Freezing Test system (WT-CRAFT). Our online INP data are all from the Examining the Ice-Nucleating Particles from NSA (ExINP-NSA) campaign conducted from October 19, 2021 to May 24, 2024. The offline INP concentration analysis was performed at West Texas A&M University for aerosol particle samples collected on polycarbonate filters (with 0.2-micron diameter pores). The PINE-03 measurements, as well as sampling activities for offline INP measurements, were conducted using the BRW site. An inset laminar sampling stack was mounted to the instrument platform, allowing PINE-03 to intake particle-laden air. For most of the campaign period, the semi-autonomous PINE-03 chamber was remotely controlled from West Texas A&M University using the LabView interface through the BeyondTrust remote-access console. PINE-03 was set to conduct an immersion freezing expansion experiment (i.e., simulated adiabatic cooling along with RHw at or above 100%). Except during the scheduled maintenance periods, the time resolution of each expansion experiment was approximately 12 minutes. PINE-03 continuously measured INP concentrations during the entire campaign without any substantial breaks. For most of the campaign period, PINE scanned its set-point vessel air temperatures from -14 °C to -31 °C and back to -14 °C about every 120 minutes.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

ExINP NSA Ice Nucleating Particle Concentrations

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

The Onset of Nucleate Boiling Prediction in a Mini Channel with the Eulerian Multiphase Flow

The prediction of boiling incipience is a critical issue for a reactor. Vapor lock causes operating instability and undesirable temperature rise, especially for small channels. This study uses the Eulerian multiphase flow boiling model to predict the onset of nucleate boiling in a millimeter scale rectangular channel. Two wall boiling models, namely the RPI (Rensselaer Polytechnic Institute) and the non-equilibrium sub cooled model are applied. Computational fluid dynamics is employed for this study to investigate the impact of operating conditions like liquid flow rate, operating pressure, heat flux, velocity profile, turbulence model, and inlet liquid temperature. Here, the effect of fundamental boiling parameters on the surface wall temperature and vapor volume fraction is also studied. The parameters under consideration are the bubble departure diameter, bubble departure frequency, nucleate site density, quenching time period, and interface heat transfer coefficients. A series of CFD calculations is conducted by varying the considered variables systematically in a wide range of flow conditions covering laminar, transition, and turbulent flows. The sub-component heat fluxes like the liquid convective, the vapor convective, the evaporative, and the quenching terms are monitored to infer the boiling dynamics in the transition region from the single-phase flow to the nucleate boiling zone. It is found that the CFD approach to detecting the boiling incipience point agrees reasonably with available experimental data. However, its limitations, like inaccuracy for lower flow rates and early transition to boiling flow, are also noticed due to the nature of the considered RPI model.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2021

Atomic Structure of the Initial Nucleation Layer in Hexagonal Perovskite BaRuO 3 Thin Films

Hexagonal perovskites are an attractive family of materials due to their various polymorphs and rich structure–property relationships. BaRuO 3 (BRO) is a prototypical hexagonal perovskite, in which the electromagnetic properties are significantly modified depending on its lattice structure. Whereas thin-film synthesis would allow the study of the diverse properties of hexagonal perovskites by epitaxially stabilizing various metastable polymorphs, the epitaxial growth of hexagonal perovskites, especially at the initial growth stage, is yet to be addressed. In this study, it is shown that an intriguing nucleation behavior takes place during the initial stabilization of a hexagonal 9R BRO thin film deposited on a (111) SrTiO 3 (STO) substrate. It is found that a nanoscale strained layer composed of different RuO 6 octahedral stacking is initially formed at the interface followed by a relaxed single crystal 9R BRO thin film. Within the interface layer, hexagonal BRO is nucleated on the (111) STO substrate by both face- and corner-sharing octahedra. More interestingly, it is found that boundaries between differently stacked nucleation layers (heterostructural boundaries) facilitate strain relaxation, in addition to the formation of conventional misfit dislocations evolved from homostructural boundaries. The observations reveal an important underlying mechanism to understand the thin-film epitaxy and strain accommodation in hexagonal perovskites.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Unveiling real‐time crystallization with nucleators and thickeners for zinc nitrate hexahydrate as a phase change material

Abstract The primary challenge of salt hydrates as phase change materials (PCMs) is their high degree of supercooling (∆ T Sup ). Past studies have attempted to alleviate ∆ T Sup by incorporating nucleators possessing similar lattice structure, without a thorough analysis of the nucleator/PCM interactions. This work presents a novel in‐operando study to visually observe the crystallization process of zinc nitrate hexahydrate (ZNH) in real‐time using suitable nucleators and a thickener. We have introduced a new dataset where zinc acetate dihydrate (ZnAc.2H) has been employed as an additive to ZNH for thermal energy storage (TES). According to our in‐operando study, ZnAc.2H underwent hydrolysis in molten ZNH to precipitate needle‐like ZnO particles, which acted as nucleators for the PCM. In the absence of a thickener, the crystal propagation of ZNH exhibited a preferential directional tendency, whereas incorporation of thickener made the phase change process uniform along all directions. Self‐hydrolysis of ZnAc.2H generated excess water which caused the undesirable effect of broadening the endothermic peak. The addition of carboxymethyl cellulose (CMC) thickener could restrict the activity of excess water and reduce the broadening of the endothermic peak. Differential scanning calorimetry (DSC) revealed that 5 wt% ZnAc.2H additive and 2 wt% CMC thickener added to ZNH can considerably improve the TES properties of ZNH PCM (∆ H Fusion 125.9 J·g −1 , ∆ T Sup 3.0°C, melting point [M.P.] 29.0°C). Our in‐operando studies can unveil real‐time phase change behaviors to better design PCM systems with desired characteristics.

Chakraborty, Anirban↗

DOE OSTI2021

Nucleation is more than critical: A case study of the electroweak phase transition in the NMSSM

Electroweak baryogenesis is an attractive mechanism to generate the baryon asymmetry of the Universe via a strong first order electroweak phase transition. We compare the phase transition patterns suggested by the vacuum structure at the critical temperatures, at which local minima are degenerate, with those obtained from computing the probability for nucleation via tunneling through the barrier separating local minima. Heuristically, nucleation becomes difficult if the barrier between the local minima is too high, or if the distance (in field space) between the minima is too large. As an example of a model exhibiting such behavior, we study the Next-to-Minimal Supersymmetric Standard Model, whose scalar sector contains two SU(2) doublets and one gauge singlet. We find that the calculation of the nucleation probabilities prefers different regions of parameter space for a strong first order electroweak phase transition than the calculation based solely on the critical temperatures. Our results demonstrate that analyzing only the vacuum structure via the critical temperatures can provide a misleading picture of the phase transition patterns, and, in turn, of the parameter space suitable for electroweak baryogenesis.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Insights into Defect-Mediated Nucleation of the Equilibrium B2 Phase in Face-Centered Cubic High-Entropy Alloys

A fine scale second phase distribution is important for strengthening metallic materials. High precipitate density is often difficult to achieve due to sluggish precipitation kinetics and limited nucleation sites. Based on the CALPHAD predictions, transition element-based complex concentrated alloys (CCAs)/ High Entropy Alloys (HEAs), have a highly stable face-centered cubic (FCC) phase and intermetallic B2 phase. The precipitation of the strengthening B2 phase is often limited to low fractions in these alloys due to a high nucleation barrier in the FCC matrix. Here, by illustrating in three different alloys, we present a defect mediated nucleation of a high fraction equilibrium B2 phase. The degree of cold work is used to manipulate the phase fraction, morphology, and distribution of B2 precipitates. Our approach synergistically improves the strength and ductility of these alloys and is widely applicable to many other complex alloys.

Sharma, Abhishek↗

DOE OSTI2025

Quantifying precursors to void nucleation and coalescence in aluminum

Ductile rupture is a common failure mode for engineering alloys. It is generally comprised of three mechanisms: void nucleation at secondary particles, void growth, and coalescence of voids. Conventional models for ductile rupture have limited precision for predicting macroscopic failure. This is partially because they have been corroborated using ex-situ observations of these three mechanisms and calibrated by macroscopic strain or stress metrics. In this study, in-situ high-energy X-ray characterization was conducted to correlate sites of void nucleation via particle cracking and sites of void growth with grain-scale metrics. Here it is shown that particle cracking is not predicated by elevated stress metrics, which disagrees with classical models. Instead, particle cracking tended to occur for the largest, least spherical particles. This trend persisted on the aggregate-scale and within individual neighborhoods around particles. Furthermore, an Eshelby analysis illuminated a statistically significant increase in maximum principal stress within a cracked particle, compared to an uncracked particle. In-situ observations also revealed two separate examples of intragranular void growth comprised of flat, crack-like features that grew showing alignment with slip systems of the highest resolved shear stress. Post-mortem fractography revealed a secondary population of dimples on these crack-like features, implying that void sheeting may be occurring during this crack-like void growth. Furthermore, these in-situ observations imply that classical models for void growth, that assume a homogenous medium, should be extended to account for the anisotropic grain-level behavior to correctly capture distinct features of void nucleation and growth.

Al-2219↗