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DOE OSTI2021

Grain boundary relaxation in doped nano-grained aluminum

Here, simulation studies are done to understand the role of dopants that segregate preferentially to grain boundaries on the stability of nanocrystalline aluminum. A dopant design framework based on thermodynamic principles, is used to identify the specific dopant type with the highest potential to segregate to grain boundaries in nanocrystalline aluminum. Various elements are evaluated as potential dopants and magnesium is identified to have the highest tendency to segregate to grain boundaries and release the excess free energyleading to the relaxation of the grain boundaries. A systematic combination of atomic structure analysis is then done to correlate grain boundary relaxation and the mechanical response of the magnesium-doped nanocrystalline aluminum at ambient temperature. The atomistic simulations reveal that the preferential partitioning of magnesium dopants to the grain boundaries reduces the excess volume within this region which stabilizes the nanostructure. At low contents, the magnesium dopants are observed initially partition to the grain boundaries, but once saturation of the grain boundaries is reached, excess dopants are accommodated in the crystalline interiors. It is found that the addition of the magnesium dopants even in the dilute limit, enhances the strength of the nanocrystalline aluminum. The formation of large, disordered GBs in doped nanocrystalline aluminum under tensile load allowed it to accommodate the deformation and prohibit crack growth.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Conformal boundary conditions for a 4d scalar field

We construct unitary, stable, and interacting conformal boundary conditions for a free massless scalar in four dimensions by coupling it to edge modes living on a boundary. The boundary theories we consider are bosonic and fermionic QED _3 3 with N_f N f flavors and a Chern-Simons term at level k k , in the large- N_f N f limit with fixed k/N_f k / N f . We find that interacting boundary conditions only exist when k≠ 0 k ≠ 0 . To obtain this result we compute the \beta β functions of the classically marginal couplings at the first non-vanishing order in the large- N_f N f expansion, and to all orders in k/N_f k / N f and in the couplings. To check vacuum stability we also compute the large- N_f N f effective potential. We compare our results with the the known conformal bootstrap bounds.

Di Pietro, Lorenzo (ORCID:0000000174965276)↗

DOE OSTI2023

Boundary-Layer Gradients in New Particle Formation Field Campaign Report

Atmospheric new particle formation (NPF) followed by growth of the particles to ~50-150 nm is estimated to account for over 50% of the particles that can activate cloud droplets. As such, NPF and the subsequent growth plays a critical role in our ability to understand how aerosols affect cloud life cycle, properties, and processes and more generally the Earth’s radiative balance. NPF and growth is known to occur throughout the troposphere including in both the boundary layer and the free troposphere. The majority of NPF and growth observations, however, come from surface-based measurements within the boundary layer. Measurements of the vertical distribution of NPF and growth are sparse and thus insufficient to test many of the hypotheses that attempt to explain connections between NPF and boundary-layer transport and meteorology. The purpose of this campaign was to investigate the vertical distribution of NPF and growth at the U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility’s Southern Great Plains (SGP) observatory.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Effect of Grain Boundary Misorientation on Spall Strength in Ta via Shock-Free Simulations with Relatively Few Atoms

A suite of 37 molecular dynamics simulations is conducted at two system sizes to systematically characterize the role of grain boundary (GB) misorientation on spall strength in pure BCC tantalum (Ta). The systems studied consist of bicrystals with a single [110] symmetric tilt grain boundary. Two loading conditions are compared: (i) homogeneous extension under uniaxial strain simulated in this study and (ii) piston/flyer impact of sample, which induces heterogeneous deformation via shockwave propagation along the length of the sample. The piston/flyer impact is taken from the literature and run on the same set of GB misorientation angles using LAMMPS. The major finding here is that both methods result in similar spall strength predictions, but the homogeneous extension method generally requires two to three orders of magnitude fewer atoms and similar reductions in computational costs. Spall strength results systematically overpredict using this method, by about 10% for the dataset three orders of magnitude smaller than piston/flyer simulations, and 5% for the dataset two orders of magnitude smaller. Lastly, the effect of system size and pre-compression magnitude on spall strength is systematically characterized.

36 MATERIALS SCIENCE↗

DOE OSTI2024

ELM-free H-mode phase and decoupling of peeling–ballooning stability boundary in the MAST Upgrade tokamak

A linear magnetohydrodynamic (MHD) peeling–ballooning stability analysis of the edge-localized mode (ELM)-free phase of a MAST Upgrade (MAST-U) H-mode plasma is presented. In contrast to other similar discharges, #47018 is found to have a significantly higher and wider pedestal during its ELM-free H-mode phase that lasts for approximately 80 ms; this is made possible by the reduced core MHD mode activity on the q = 2 surface. During this period, there is sustained decoupling of peeling and ballooning branches of the stability boundary on J–α space, opening an access channel to the second stability regime with higher peaks in pedestal current density $J_{\mathrm{N,ped}}$ and pressure gradient (α). Such decoupling of the stability boundary has not previously been observed in MAST-U H-modes, and if such a condition can be readily reproduced, it opens a wide range of opportunities for MAST-U to explore low-collisionality peeling-limited pedestal regimes as well as advanced scenarios such as quiescent H-modes that are relevant to future reactors such as STEP and ITER.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Open cells exhibit weaker entrainment of free-tropospheric biomass burning aerosol into the south-east Atlantic boundary layer

This work presents synergistic satellite, airborne and surface-based observations of a pocket of open cells (POC) in the remote south-east Atlantic. The observations were obtained over and upwind of Ascension Island during the CLouds and Aerosol Radiative Impacts and Forcing (CLARIFY) and the Layered Smoke Interacting with Clouds (LASIC) field experiments. A novel aspect of this case study is that an extensive free-tropospheric biomass burning aerosol plume that had been transported from the African continent was observed to be in contact with the boundary layer inversion over the POC and the surrounding closed cellular cloud regime. The in situ measurements show marked contrasts in the boundary layer thermodynamic structure, cloud properties, precipitation and aerosol conditions between the open cells and surrounding overcast cloud field. The data demonstrate that the overlying biomass burning aerosol was mixing down into the boundary layer in the stratocumulus cloud downwind of the POC, with elevated carbon monoxide, black carbon mass loadings and accumulation-mode aerosol concentrations measured beneath the trade-wind inversion. The stratocumulus cloud in this region was moderately polluted and exhibited very little precipitation falling below cloud base. A rapid transition to actively precipitating cumulus clouds and detrained stratiform remnants in the form of thin quiescent veil clouds was observed across the boundary into and deep within the POC. The subcloud layer in the POC was much cleaner than that in the stratocumulus region. The clouds in the POC formed within an ultra-clean layer (accumulation-mode aerosol concentrations of approximately a few cm -3 ) in the upper region of the boundary layer, which was likely to have been formed via efficient collision–coalescence and sedimentation processes. Enhanced Aitken-mode aerosol concentrations were also observed intermittently in this ultra-clean layer, suggesting that new particle formation was taking place. Across the boundary layer inversion and immediately above the ultra-clean layer, accumulation-mode aerosol concentrations were ~1000 cm -3 . Importantly, the air mass in the POC showed no evidence of elevated carbon monoxide over and above typical background conditions at this location and time of year. As carbon monoxide is a good tracer for biomass burning aerosol that is not readily removed by cloud processing and precipitation, it demonstrates that the open cellular convection in the POC is not able to entrain large quantities of the free-tropospheric aerosol that was sitting directly on top of the boundary layer inversion. This suggests that the structure of the mesoscale cellular convection may play an important role in regulating the transport of aerosol from the free troposphere down into the marine boundary layer. We then develop a climatology of open cellular cloud conditions in the south-east Atlantic from 19 years of September Moderate Resolution Imaging Spectroradiometer (MODIS) Terra imagery. This shows that the maxima in open cell frequency (> 0.25) occurs far offshore and in a region where subsiding biomass burning aerosol plumes may often come into contact with the underlying boundary layer cloud. If the results from the observational case study applied more broadly, then the apparent low susceptibility of open cells to free-tropospheric intrusions of additional cloud condensation nuclei could have some important consequences for aerosol–cloud interactions in the region.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

NPFTURBULENCE: Turbulent Parameters by airborne measurements

The original data were collected during the field campaign of “Turbulent layers promoting New Particle Formation” experiment (NPFTURBULENCE; https://www.arm.gov/research/campaigns/aaf2024npfturbulence) over the Atmospheric Radiation Measurement (ARM) user facility's Southern Great Plains (SGP) atmospheric observatory (https://www.arm.gov/capabilities/observatories/sgp ) in north-central Oklahoma. The ARM Aerial Facility ArcticShark uncrewed aerial system (UAS, https://www.arm.gov/capabilities/observatories/aaf/uas) was based at Blackwell–Tonkawa Municipal Airport (IATA: BWL, ICAO: KBKN, FAA LID: BKN, 36.74475° N, 97.34918° W, 313.9 m MSL), for the field campaign from May 5 through May 29, 2024. The ArcticShark UAS performed 11 flights, including 10 research flights over the Central Facility of the ARM SGP to measure atmospheric state, turbulence, surface IR temperature and imagery, and aerosol number concentration and size distribution. The current data set presents a comprehensive collection of turbulent parameters in the atmospheric boundary layer or lower free troposphere based on airborne measurement throughout the field campaign. The primary instruments used to create the current data set were the Aircraft Integrated Meteorological Measurement System (AIMMS-30) and the fine-wire thermocouple probe. For user convenience, the current data set includes several parameters commonly used in turbulent research for normalization and/or scaling: atmospheric boundary-layer height, surface conditions, convective scales for temperature, and velocity, etc.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Optimization of selenium in CdZnTeSe quaternary compound for radiation detector applications

X- and gamma-ray detectors are increasingly becoming essential tool for science and technology in various fields include homeland security, nonproliferation, nuclear security, medical imaging, astrophysics, and high energy physics. Cd 1-x Zn x Te 1-y Se y (CZTS) is emerging as a next-generation compound semiconductor for such applications. CZTS was found to possesses a very low concentration of Te inclusions and free from sub-grain boundary networks. Being a quaternary compound with varying alloy composition, optimization of the composition was performed to determine the minimum amount of selenium required to produce CZTS with reduced defects. The optimized composition was found to be x=0.10 and y=0.02, i.e., Cd 0.9 Zn0.1Te 0.98 Se 0.02 , for excellent material properties as a radiation detector. The resulting material was free from sub-grain boundary networks and with a highly reduced concentration of Te inclusions. The bulk dark resistivity obtained was in the range of 1-3x1010 ohm-cm with the highest achieved mobility-lifetime product of ~6.6x10-3 cm2/V for the optimized CZTS composition. Impurity analyses were performed by the Glow Discharge Mass Spectroscopy (GDMS) technique, and the results showed relatively high impurity concentrations compared to commercial detector-grade CdZnTe. Thus, CZTS has room for further improvement with additional purification of the starting materials.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Cavitation-resistant intergranular precipitates enhance creep performance of θ'-strengthened Al-Cu based alloys

Tensile and compressive creep properties of a quaternary Al-Cu-Mn-Zr (ACMZ) alloy and its commercial counterpart (Al-Cu-Mn-Zr with Ni, Co and Sb additions, RR350) are investigated at 300°C. At low stresses up to 30 MPa where diffusional creep dominates, creep resistance is the same in tension and compression and RR350 deforms more slowly than ACMZ, consistent with RR350 alloy's larger linear fraction of intergranular precipitates (Al7Cu2(NiFe) and Al9FeNi for RR350 vs. θ-Al2Cu for ACMZ) and a reduced fraction of precipitate-free zones near grain boundaries. At stresses between 30 and 80 MPa, dislocation creep with a stress exponent n ~ 3 becomes rate-limiting in compression, which is expected to be controlled by θ' precipitates within the grain bulk. By contrast, in tension, enhanced creep rate and higher apparent stress exponents are measured, consistent with cavitation at intergranular precipitates becoming increasingly dominant as the stress increases. In the dislocation creep regime, RR350 alloy is again more creep resistant than ACMZ alloy, which is related to three mechanisms (i) a reduced fraction of softer precipitate-free zones, (ii) more effective load transfer to intergranular precipitates, and (iii) reduced cavitation. A model for cavitation is applied to calculate tensile creep rates from compressive creep rates and the model successfully predicts the improved tensile creep resistance of the RR350 alloy. Overall, the present investigation underscores the importance of intergranular grain boundary precipitates, in addition to strengthening θ' precipitates, in enhancing the creep resistance of Al-Cu alloys.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Alloying induces directionally-dependent mobility and alters migration mechanisms of faceted grain boundaries

Faceted grain boundaries exhibit unusual segregation and migration tendencies. To gain a deeper understanding of how solute atoms interact with faceted interfacial structures during migration, this study probes the migration behavior of a faceted Σ11 boundary in Cu doped with Ag atoms. Furthermore, the solutes are found to segregate to the facet with more free volume and strongly reduce boundary velocity in one migration direction, but not the other, due to the presence of a directionally-dependent motion mechanism that can escape solute pinning and therefore speed up migration. Hence, a new mechanism of chemically-induced anisotropy in grain boundary mobility is uncovered by these simulations.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Atomistic Mechanisms of Stress-Dependent Molten Salt Corrosion in NiCr Alloys

Ni-based structural alloys in molten salt environments often experience simultaneous mechanical loading and corrosive attack, yet the mechanisms governing stress-corrosion interactions remain unclear. Prior studies largely emphasize tensile stress, while the role of compressive stress has received limited attention. Here, reactive molecular dynamics simulations are used to investigate the coupled effects of applied strain and corrosion in Ni 0.75 Cr 0.25 exposed to molten FLiNaK at 800 °C. A Σ5(210) grain boundary model is subjected to tensile (+4%) to compressive (−4%) uniaxial strains, and corrosion behavior is evaluated through fluorine adsorption, charge redistribution, and grain boundary evolution. Tensile strain accelerates intergranular corrosion susceptibility by reducing local atomic packing through elastic dilation and increasing excess free volume at the grain boundary, which enhances atomic mobility and salt infiltration. In contrast, compressive strain can suppress corrosion by promoting the formation of a ridge-like surface layer along the grain boundary, limiting salt access to the underlying alloy. These results provide atomistic insight into how stress states influence grain boundary corrosion in molten salts.

36 - MATERIALS SCIENCE↗

DOE OSTI2021

Evaluation of the Causes of Wet-Season Dry Biases Over Amazonia in CAM5

This study investigates the causes of pronounced low precipitation bias over Amazonia in the Community Atmosphere Model version 5 (CAM5), a common feature in many global climate models. Our analysis is based on a suite of 3-day long hindcasts starting every day at 00Z from 1997 to 2012 and an AMIP simulation for the same period. The Amazonia dry bias appears by the second day in the hindcasts and is very robust for all the seasons with the largest bias magnitude during the wet season (December–February). The bias pattern and magnitude do not change much during different dynamical wind regimes on sub-seasonal time scales. We further classify the diurnal cycle of precipitation near the LBA sites from observations and hindcasts into three convective regimes: no precipitation, late afternoon deep convection, and nighttime deep convection. CAM5 can only simulate the late afternoon convective regime and completely fails to simulate the nighttime convection, which is mostly from propagating convective systems originating from remote locations. CAM5 mainly underestimates precipitation in the late afternoon and nighttime convective regimes, which occur during ~67% of wet season days and account for ~75% of accumulated precipitation amount in observations. The persistent warm temperature bias and slightly higher moisture below 850 mb likely trigger deep convection too frequently, resulting in an earlier but weaker rainfall peak in the diurnal cycle. Finally, shallow convection may not effectively transport moisture from boundary layer to the free atmosphere, which also leads to weaker deep convection events.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

End-exclusion zones in strongly stretched, molten polymer brushes of arbitrary shape

Theories of strongly stretched polymer brushes, particularly the parabolic brush theory, are valuable for providing analytically tractable predictions for the thermodynamic behavior of surface-grafted polymers in a wide range of settings. Furthermore, the parabolic brush limit fails to describe polymers grafted to convex curved substrates, such as the surfaces of spherical nanoparticles or the interfaces of strongly segregated block copolymers. It has previously been shown that strongly stretched curved brushes require a boundary layer devoid of free chain ends, requiring modifications of the theoretical analysis. While this “end-exclusion zone” has been successfully incorporated into the descriptions of brushes grafted onto the outer surfaces of cylinders and spheres, the behavior of brushes on surfaces of arbitrary curvature has not yet been studied. We present a formulation of the strong-stretching theory for molten brushes on the surfaces of arbitrary curvature and identify four distinct regimes of interest for which brushes are predicted to possess end-exclusion zones, notably including regimes of positive mean curvature but negative Gaussian curvature. Through numerical solutions of the strong-stretching brush equations, we report predicted scaling of the size of the end-exclusion zone, the chain end distribution, the chain polarization, and the free energy of stretching with mean and Gaussian surface curvatures. Through these results, we present a comprehensive picture of how the brush geometry influences the end-exclusion zones and exact strong-stretching free energies, which can be applied, for example, to model the full spectrum of brush geometries encountered in block copolymer melt assembly.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Bridging New Observational Capabilities and Process-Level Simulation: Insights into Aerosol Roles in the Earth System

The spatial distribution of ambient aerosol particles significantly impacts aerosol–radiation–cloud interactions, which contribute to the largest uncertainty in global anthropogenic radiative forcing estimations. However, the atmospheric boundary layer and lower free troposphere have not been adequately sampled in terms of spatiotemporal resolution, hindering a comprehensive characterization of various atmospheric processes and impeding our understanding of the Earth system. To address this research data gap, we have leveraged the development of uncrewed aerial systems (UAS) and advanced measurement techniques to obtain mesoscale spatial data on aerosol microphysical and optical properties around the U.S. Southern Great Plains (SGP) atmospheric observatory. Our study also benefits from state-of-the-art laboratory facilities that include three-dimensional molecular imaging techniques enabled by secondary ion mass spectrometry and nanogram-level chemical composition analysis via micronebulization aerosol mass spectrometry. Through our study, we have developed a framework for observation–modeling integration, enabling an examination of how various assumptions about the organic–inorganic components mixing state, inferred from chemical analysis, affect clouds and radiation in observation-constrained model simulations. By integrating observational constraints (derived from offline chemical analysis of the aerosol surface using collected samples) with in situ UAS observations, we have identified a prominent role of organic-enriched nanometer layers located at the surface of aerosol particles in determining profiles of aerosol optical and hygroscopic properties over the SGP observatory. Furthermore, we have improved the agreement between predicted clouds and ground-based cloud lidar measurements. This UAS–model–laboratory integration exemplifies how these new advanced capabilities can significantly enhance our understanding of aerosol–radiation–cloud interactions.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

A Novel Method for Diagnosing Land–Atmosphere Coupling Sensitivity in a Single-Column Model

The response of boundary layer properties and cloudiness to changes in surface evaporative fraction (EF) is investigated in a single-column model to quantify the locally coupled impact of subgrid surface variations on the atmosphere during summer. Sensitive coupling days are defined when the model atmosphere exhibits large variations across a range of EFs centered on the analyzed value. Coupling sensitivity exists as both positive feedback (cloudiness increases with EF) and negative feedback (clouds increase with decreasing EF) regimes. The positive regime manifests in shallow convection situations, which are capped by a strengthened inversion and subsidence, restricting the vertical extent of convection to just above the boundary layer. Surfaces with larger EF (greater surface latent heat flux) can inject more moisture into the vertically confined system, lowering the cloud base and an increasing cloud liquid water path (LWP). Negative feedback regimes tend to manifest when large-scale deep convection, such as from mesoscale convective systems and fronts, is advected through the domain, where convection strengthens over surfaces with a lower EF (greater surface sensible heat flux). The invigoration of these systems by the land surface leads to an increase in LWP through strengthened updrafts and stronger coupling between the boundary layer and the free atmosphere. These results apply in the absence of heterogeneity-induced mesoscale circulations, providing a one-dimensional dynamical perspective on the effect of surface heterogeneity. Finally, this study provides a framework of intermediate complexity, lying between parcel theory and high-resolution coupled land–atmosphere modeling, and therefore isolates the relevant first-order processes in land–atmosphere interactions.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Understanding the Vertical Transport and Removal of Aerosols during Deep Convective Events

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Examining Aerosol Vertical Transport and Removal during Deep Convective Events

Atmospheric aerosols affect the global energy budget by scattering and absorbing sunlight (direct effects) and by changing the microphysical structure, lifetime, and coverage of clouds (indirect effects). Globally, the free troposphere is a major source of nucleation- and Aitken-mode aerosols due to the enhanced new particle formation rates at high altitudes. Recent studies have shown deep convective systems are capable of transporting these small aerosols from the free troposphere to the boundary layer by strong convective downdrafts and weaker downward motions in the stratiform regions. These vertically transported aerosols can grow into cloud condensation nuclei (CCN) and play a significant role in the global climate. During the deep convective processes, existing accumulation-mode aerosols that act as coagulation sinks of smaller particles are also removed by wet scavenging. Compared to the vertical transport of these particles by entrainment mixing, which is slower but more prevalent, the deep convective downdraft processes may be more rapid and efficient in the vertical transport of aerosols. However, most of the current climate models do not include this mechanism as a source of CCN, mainly because the frequency of deep convective events varies significantly with geographic location and thus their contributions to CCN are unpredictable. We target this critical gap in understanding the vertical transport and removal of aerosols by deep convections. We proposed to analyze a multi-year, multi-site measurement record available from the U.S. Department of Energy (DOE) ARM program, including the observations from the 2014/15 Observations and Modeling of the Green Ocean Amazon (GoAmazon) field campaign, the 2017/18 Aerosol and Cloud Experiments in the Eastern North Atlantic (ACE-ENA) field campaign, the 2018/19 Cloud, Aerosol, and Complex Terrain Interactions (CACTI) field campaign, the 2021/22 Tracking Aerosol Convection Interactions Experiment (TRACER) field campaign, and the long-term measurements collected at the Southern Great Plains (SGP) atmospheric observatory, where deep convective clouds were frequently observed. This project is aimed at the following three objectives: (1) Gaining a detailed and quantitative understanding of the aerosols transported by a convective downdraft and their evolution in the atmosphere; (2) Examining the wet scavenging mechanisms and efficiencies of aerosols at altitudes of deep convective systems based on ground and aircraft measurements; (3) Evaluating the contribution of deep convective systems to CCN as both a source and a sink of atmospheric aerosols and its seasonal variabilities.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Feature Selection Clustering and Prototype Placement for Turbulence Data Sets.

Abstract not provided.

Barone, Matthew F.↗