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DOE OSTI2021

Reversible hydrogen control of antiferromagnetic anisotropy in α-Fe 2 O 3

Antiferromagnetic insulators are a ubiquitous class of magnetic materials, holding the promise of low-dissipation spin-based computing devices that can display ultra-fast switching and are robust against stray fields. However, their imperviousness to magnetic fields also makes them difficult to control in a reversible and scalable manner. Here we demonstrate a novel proof-of-principle ionic approach to control the spin reorientation (Morin) transition reversibly in the common antiferromagnetic insulator α-Fe 2 O 3 (haematite) - now an emerging spintronic material that hosts topological antiferromagnetic spin-textures and long magnon-diffusion lengths. We use a low-temperature catalytic-spillover process involving the post-growth incorporation or removal of hydrogen from α-Fe 2 O 3 thin films. Hydrogenation drives pronounced changes in its magnetic anisotropy, Néel vector orientation and canted magnetism via electron injection and local distortions. We explain these effects with a detailed magnetic anisotropy model and first-principles calculations. Tailoring our work for future applications, we demonstrate reversible control of the room-temperature spin-state by doping/expelling hydrogen in Rh-substituted α-Fe 2 O 3 .

36 MATERIALS SCIENCE↗

DOE OSTI2015

Nano-sized precipitate stability and its controlling factors in a NiAl-strengthened ferritic alloy

Coherent B2-ordered NiAl-type precipitates have been used to reinforce solid-solution bodycentered- cubic iron for high-temperature application in fossil-energy power plants. In this study, the stability of nano-sized precipitates in a NiAl-strengthened ferritic alloy was investigated at 700 - 950°C using ultra-small angle X-ray scattering and electron microscopies. Here we show that the coarsening kinetics of NiAl-type precipitates is in excellent agreement with the ripening model in multicomponent alloys. We further demonstrate that the interfacial energy between the matrix and NiAl-type precipitates is strongly dependent to differences in the matrix/precipitate compositions. The results profile the ripening process in multicomponent alloys by illustrating controlling factors (i.e., interfacial energy, diffusivities, and element partitioning). As a result, the study provides guidelines to design and develop high-temperature alloys with stable microstructures for long-term service.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Encapsulating perovskite solar cells to withstand damp heat and thermal cycling

Perovskite solar cells (PSCs) are highly promising, but they are mechanically fragile, composed of layers with mismatches in thermal expansion coefficients, and known to decompose in the presence of heat and moisture. Here we show the development of a glass–glass encapsulation methodology for PSCs that enables them to pass the industry standard IEC 61646 damp heat and thermal cycling tests. It is important to select a thermally stable perovskite composition to withstand the encapsulation process at 150 °C and design a cell that minimizes metal diffusion. Moreover, the package needs an edge seal to effectively prevent moisture ingress and an inert encapsulant with an appropriate elastic modulus to hold the package together while allowing for compliance during temperature fluctuations. This work demonstrates that industrially relevant encapsulation techniques have the potential to enable the commercial viability of PSCs.

14 SOLAR ENERGY↗

DOE OSTI2015

Nanomotor dynamics in a chemically oscillating medium

Synthetic nanomotors powered by chemical reactions have potential uses as cargo transport vehicles in both in vivo and in vitro applications. In many situations, motors will have to operate in out-of-equilibrium complex chemically reacting media, which supply fuel to the motors and remove the products they produce. Using molecular simulation and mean-field theory, this paper describes some of the new features that arise when a chemically powered nanomotor, operating through a diffusiophoretic mechanism, moves in an environment that supports an oscillatory chemical reaction network. It is shown how oscillations in the concentrations in chemical species in the environment give rise to oscillatory motor dynamics. More importantly, since the catalytic reactions on the motor that are responsible for its propulsion couple to the bulk phase reaction network, the motor can change its local environment. This process can give rise to distinctive spatiotemporal structures in reaction-diffusion media that occur as a result of active motor motion. Such locally induced nonequilibrium structure will play an important role in applications that involve motor dynamics in complex chemical media.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Incubation behavior of silicon nanowire growth investigated by laser-assisted rapid heating

We investigate the early stage of silicon nanowire growth by the vapor-liquid-solid mechanism using laser-localized heating combined with ex-situ chemical mapping analysis by energy-filtered transmission electron microscopy. By achieving fast heating and cooling times, we can precisely determine the nucleation times for nanowire growth. We find that the silicon nanowire nucleation process occurs on a time scale of ∼10 ms, i.e., orders of magnitude faster than the times reported in investigations using furnace processes. The rate-limiting step for silicon nanowire growth at temperatures in the vicinity of the eutectic temperature is found to be the gas reaction and/or the silicon crystal growth process, whereas at higher temperatures it is the rate of silicon diffusion through the molten catalyst that dictates the nucleation kinetics.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Electrical Analysis of Pulsed Laser Annealed Poly-Si: Ga/SiOx Passivating Contacts

In this contribution, we examine Ga hyper-doped poly-Si/SiOx contacts realized by pulsed laser melting (PLM). Here, we use Ga as a novel p-type dopant and B as a conventional dopant to induce non-equilibrium doping using an excimer laser. We perform simulations to visualize the maximum melt depth profiles within the poly-Si, with a goal of distributing dopants close to the tunneling oxide, but at the same time preserving the passivation. Hall measurements show that sheet resistance for B is lower than Ga due to its higher solid solubility limit in Si. After comparing the Hall active dopant concentration with the chemical concentration obtained by SIMS measurement, we show nearly 100% activation B activation reaching 10^21 cm-3, while only ~20% activation for Ga. Nevertheless, we achieve active doping concentrations of Ga in poly-Si six times higher than its solid solubility limit in Si (~10^19 cm-3). We compare our Hall mobilities with values in the literature for c-Si and show that B mobilities in laser-treated poly-Si are close to that of the literature value for B, while Ga mobilities are lower, possibly due to additional scattering channels within grain boundaries and deformed lattice. We also compare our results on PLM samples with conventional furnace annealed samples, and we show much higher percent activation and mobilities. Previously, we showed a low contact resistivity of 35.5 +/- 2.4 m..omega..cm2. Here, we further confirm this result by scanning spreading resistance microscopy and Kelvin force nanoprobe microscopy. We demonstrate that our poly-Si: Ga/nCz contact exhibits large drift and diffusion currents under normal cell operating voltage, which widens the laser processing window for a good metal/poly-Si/c-Si contact.

high-efficiency solar cells↗

DOE OSTI2017

A signature of anisotropic cosmic-ray transport in the gamma-ray sky

A crucial process in Galactic cosmic-ray (CR) transport is the spatial diffusion due to the interaction with the interstellar turbulent magnetic field. Usually, CR diffusion is assumed to be uniform and isotropic all across the Galaxy. However, this picture is clearly inaccurate: several data-driven and theoretical arguments, as well as dedicated numerical simulations, show that diffusion exhibits highly anisotropic properties with respect to the direction of a background (ordered) magnetic field (i.e., parallel or perpendicular to it). In this paper we focus on a recently discovered anomaly in the hadronic CR spectrum inferred by the Fermi-LAT gamma-ray data at different positions in the Galaxy, i.e. the progressive hardening of the proton slope at low Galactocentric radii. We propose the idea that this feature can be interpreted as a signature of anisotropic diffusion in the complex Galactic magnetic field: in particular, the harder slope in the inner Galaxy is due, in our scenario, to the parallel diffusive escape along the poloidal component of the large-scale, regular, magnetic field. We implement this idea in a numerical framework, based on the DRAGON code, and perform detailed numerical tests on the accuracy of our setup. We discuss how the effect proposed depends on the relevant free parameters involved. Based on low-energy extrapolation of the few focused numerical simulations aimed at determining the scalings of the anisotropic diffusion coefficients, we finally present a set of plausible models that reproduce the behavior of the CR proton slopes inferred by gamma-ray data.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Rising methane emissions from boreal lakes due to increasing ice-free days

Lakes account for about 10% of the boreal landscape and are responsible for approximately 30% of biogenic methane emissions that have been found to increase under changing climate. However, the quantification of this climate-sensitive methane source is fraught with large uncertainty under warming climate conditions. Only a few studies have addressed the mechanism of climate impact on the increase of northern lake methane emissions. This study uses a large observational dataset of lake methane concentrations in Finland to constrain methane emissions with an extant process-based lake biogeochemical model. We found that the total current diffusive emission from Finnish lakes is 0.12±0.03 Tg CH4 yr-1 and will increase by 26-59% by the end of this century depending on different warming scenarios. We discover that while warming lake water and sediment temperature plays an important role, the climate impact on ice-on periods is a key indicator of future emissions. We conclude that these boreal lakes remain a significant methane source under the warming climate within this century.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Quorum Quenching of Nitrobacter winogradskyi Suggests that Quorum Sensing Regulates Fluxes of Nitrogen Oxide(s) during Nitrification

ABSTRACT Quorum sensing (QS) is a widespread process in bacteria used to coordinate gene expression with cell density, diffusion dynamics, and spatial distribution through the production of diffusible chemical signals. To date, most studies on QS have focused on model bacteria that are amenable to genetic manipulation and capable of high growth rates, but many environmentally important bacteria have been overlooked. For example, representatives of proteobacteria that participate in nitrification, the aerobic oxidation of ammonia to nitrate via nitrite, produce QS signals called acyl-homoserine lactones (AHLs). Nitrification emits nitrogen oxide gases (NO, NO 2 , and N 2 O), which are potentially hazardous compounds that contribute to global warming. Despite considerable interest in nitrification, the purpose of QS in the physiology/ecology of nitrifying bacteria is poorly understood. Through a quorum quenching approach, we investigated the role of QS in a well-studied AHL-producing nitrite oxidizer, Nitrobacter winogradskyi . We added a recombinant AiiA lactonase to N. winogradskyi cultures to degrade AHLs to prevent their accumulation and to induce a QS-negative phenotype and then used mRNA sequencing (mRNA-Seq) to identify putative QS-controlled genes. Our transcriptome analysis showed that expression of nirK and nirK cluster genes ( ncgABC ) increased up to 19.9-fold under QS-proficient conditions (minus active lactonase). These data led to us to query if QS influenced nitrogen oxide gas fluxes in N. winogradskyi . Production and consumption of NO x increased and production of N 2 O decreased under QS-proficient conditions. Quorum quenching transcriptome approaches have broad potential to identify QS-controlled genes and phenotypes in organisms that are not genetically tractable. IMPORTANCE Bacterial cell-cell signaling, or quorum sensing (QS), is a method of bacterial communication and gene regulation that is well studied in bacteria. However, little is known about the purpose of QS in many environmentally important bacteria. Here, we demonstrate quorum quenching coupled with mRNA-Seq to identify QS-controlled genes and phenotypes in Nitrobacter winogradskyi , a nitrite-oxidizing bacterium. Nitrite oxidizers play an important role in the nitrogen cycle though their participation in nitrification, the aerobic oxidation of ammonia to nitrate via nitrite. Our quorum quenching approach revealed that QS influences production and consumption of environmentally important nitrogen oxide gases (NO, NO 2 , and N 2 O) in N. winogradskyi . This study demonstrated a novel technique for studying QS in difficult-to-work-with microorganisms and showed that nitrite oxidizers might also contribute to nitrification-dependent production of nitrogen oxide gases that contribute to global warming.

Mellbye, Brett L.↗

DOE OSTI2022

Development and Applications of an eReaxFF Force Field for Graphitic Anodes of Lithium-Ion Batteries

Graphene is one of the most promising materials for lithium-ion battery anodes due to its superior electronic conductivity, high surface area for lithium intercalation, fast ionic diffusivity and enhanced specific capacity. A reliable description of many battery processes requires an explicit description of electrochemical interactions involving electrons. A detailed atomistic modeling of electronic conduction and non-zero voltage simulations of graphitic materials require the inclusion of an explicit electronic degree of freedom. To enable large length- and time-scale simulations of electron conduction in graphitic anodes, we developed an eReaxFF force field concept describing graphitic materials with an explicit electron. The newly developed force field, verified against quantum chemistry-based data describing, amongst others, electron affinities and equation of states, reproduces the qualitative behavior of electron conductivity in pristine and imperfect graphitic materials at different applied temperatures and voltages. In addition, excess electron localization near a defect site estimated from eReaxFF simulations agree quite well with the corresponding density functional theory calculations. Here, our eReaxFF simulations show the initiation of lithium-metal-plating driven by electron transfer from the graphene surface to the exposed lithium ions demonstrating the method’s potential for studying lithium-graphene interactions with explicit electrons and explain many unresolved electrode and electrode-electrolyte interface processes.

25 ENERGY STORAGE↗

DOE OSTI2024

Diffusion bonding of tungsten-vanadium-zirconium using vacuum hot pressing for the development of a low decay heat cladding solution for tungsten spallation targets

Tantalum has been used as cladding material for water-cooled solid tungsten targets at many leading spallation neutron production facilities thanks to its high neutron yield, manageable radiation damage behavior, and excellent corrosion/erosion resistance in radiation environments. However, from a safety hazard perspective, thermal neutron capture of tantalum in spallation environments causes a high specific decay heat in the target volume, which often becomes a limiting factor in increasing the beam power on the target. In this paper, we studied vacuum hot pressing (VHP) parameters to diffusion bond zirconium to tungsten to explore the feasibility of using zirconium alloys as an alternative cladding material to tantalum. Zirconium alloys have long been used as cladding material for early generation solid spallation targets, and nuclear fuel rods. In spallation environments zirconium has significantly lower decay heat with shorter decay time compared to tantalum. The hot isostatic pressing (HIP) of zirconium and tungsten is known to produce limited bonding quality due to the formation of the brittle ZrW2 intermetallic layer. To overcome this problem, placing a vanadium interlayer between tungsten and zirconium has been proposed by exploring parameter space in binary alloy phase diagrams. Under the VHP conditions, 860 ◦C at 70 MPa for 4 hours, Zr-V and V-W showed good diffusion bonding, which demonstrates the feasibility of a single step HIP process to make the zirconium alloy clad tungsten spallation volumes.

Lee, Yong Joong↗

DOE OSTI2013

Predictive modeling of reactive wetting and metal joining.

The performance, reproducibility and reliability of metal joints are complex functions of the detailed history of physical processes involved in their creation. Prediction and control of these processes constitutes an intrinsically challenging multi-physics problem involving heating and melting a metal alloy and reactive wetting. Understanding this process requires coupling strong molecularscale chemistry at the interface with microscopic (diffusion) and macroscopic mass transport (flow) inside the liquid followed by subsequent cooling and solidification of the new metal mixture. The final joint displays compositional heterogeneity and its resulting microstructure largely determines the success or failure of the entire component. At present there exists no computational tool at Sandia that can predict the formation and success of a braze joint, as current capabilities lack the ability to capture surface/interface reactions and their effect on interface properties. This situation precludes us from implementing a proactive strategy to deal with joining problems. Here, we describe what is needed to arrive at a predictive modeling and simulation capability for multicomponent metals with complicated phase diagrams for melting and solidification, incorporating dissolutive and composition-dependent wetting.

van Swol, Frank B.↗

DOE OSTI2015

Atomization and dense-fluid breakup regimes in liquid rocket engines

Until recently, modern theory has lacked a fundamentally based model to predict the operating pressures where classical sprays transition to dense-fluid mixing with diminished surface tension. In this paper, such a model is presented to quantify this transition for liquid-oxygen–hydrogen and n-decane–gaseous-oxygen injection processes. The analysis reveals that respective molecular interfaces break down not necessarily because of vanishing surface tension forces but instead because of the combination of broadened interfaces and a reduction in mean free molecular path. When this occurs, the interfacial structure itself enters the continuum regime, where transport processes rather than intermolecular forces dominate. Using this model, regime diagrams for the respective systems are constructed that show the range of operating pressures and temperatures where this transition occurs. The analysis also reveals the conditions where classical spray dynamics persists even at high supercritical pressures. As a result, it demonstrates that, depending on the composition and temperature of the injected fluids, the injection process can exhibit either classical spray atomization, dense-fluid diffusion-dominated mixing, or supercritical mixing phenomena at chamber pressures encountered in state-of-the-art liquid rocket engines.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2021

Microwave-Assisted Preparation of Luminescent Inorganic Materials: A Fast Route to Light Conversion and Storage Phosphors

Luminescent inorganic materials are used in several technological applications such as light-emitting displays, white LEDs for illumination, bioimaging, and photodynamic therapy. Usually, inorganic phosphors (e.g., complex oxides, silicates) need high temperatures and, in some cases, specific atmospheres to be formed or to obtain a homogeneous composition. Low ionic diffusion and high melting points of the precursors lead to long processing times in these solid-state syntheses with a cost in energy consumption when conventional heating methods are applied. Microwave-assisted synthesis relies on selective, volumetric heating attributed to the electromagnetic radiation interaction with the matter. The microwave heating allows for rapid heating rates and small temperature gradients yielding homogeneous, well-formed materials swiftly. Luminescent inorganic materials can benefit significantly from the microwave-assisted synthesis for high homogeneity, diverse morphology, and rapid screening of different compositions. The rapid screening allows for fast material investigation, whereas the benefits of enhanced homogeneity include improvement in the optical properties such as quantum yields and storage capacity.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2016

KINETIC SIMULATIONS OF THE LOWEST-ORDER UNSTABLE MODE OF RELATIVISTIC MAGNETOSTATIC EQUILIBRIA

We present the results of particle-in-cell numerical pair plasma simulations of relativistic two-dimensional magnetostatic equilibria known as the “Arnold–Beltrami–Childress” fields. In particular, we focus on the lowest-order unstable configuration consisting of two minima and two maxima of the magnetic vector potential. Breaking of the initial symmetry leads to exponential growth of the electric energy and to the formation of two current layers, which is consistent with the picture of “X-point collapse” first described by Syrovatskii. Magnetic reconnection within the layers heats a fraction of particles to very high energies. After the saturation of the linear instability, the current layers are disrupted and the system evolves chaotically, diffusing the particle energies in a stochastic second-order Fermi process, leading to the formation of power-law energy distributions. The power-law slopes harden with the increasing mean magnetization, but they are significantly softer than those produced in simulations initiated from Harris-type layers. The maximum particle energy is proportional to the mean magnetization, which is attributed partly to the increase of the effective electric field and partly to the increase of the acceleration timescale. We describe in detail the evolving structure of the dynamical current layers and report on the conservation of magnetic helicity. These results can be applied to highly magnetized astrophysical environments, where ideal plasma instabilities trigger rapid magnetic dissipation with efficient particle acceleration and flares of high-energy radiation.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

An efficient approach for treating composition-dependent diffusion within organic particles

Mounting evidence demonstrates that under certain conditions the rate of component partitioning between the gas and particle phase in atmospheric organic aerosol is limited by particle-phase diffusion. To date, however, particle-phase diffusion has not been incorporated into regional atmospheric models. An analytical rather than numerical solution to diffusion through organic particulate matter is desirable because of its comparatively small computational expense in regional models. Current analytical models assume diffusion to be independent of composition and therefore use a constant diffusion coefficient. To realistically model diffusion, however, it should be composition-dependent (e.g. due to the partitioning of components that plasticise, vitrify or solidify). This study assesses the modelling capability of an analytical solution to diffusion corrected to account for composition dependence against a numerical solution. Results show reasonable agreement when the gas-phase saturation ratio of a partitioning component is constant and particle-phase diffusion limits partitioning rate (<10% discrepancy in estimated radius change). However, when the saturation ratio of the partitioning component varies, a generally applicable correction cannot be found, indicating that existing methodologies are incapable of deriving a general solution. Until such time as a general solution is found, caution should be given to sensitivity studies that assume constant diffusivity. Furthermore, the correction was implemented in the polydisperse, multi-process Model for Simulating Aerosol Interactions and Chemistry (MOSAIC) and is used to illustrate how the evolution of number size distribution may be accelerated by condensation of a plasticising component onto viscous organic particles.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Investigation of Rare Earth Elements Mobility Using Molecular Dynamics

Rare Earth Elements (REE) are critical many applications such as electronics, permanent magnets, agricultural etc. Effective separation of REEs is a challenge due to their similarities in chemical and physical properties. Current separation processes are costly and environmentally detrimental. Therefore, research on REEs mobility in water-based solvents is necessary to design effective separation processes. In this research, the key kinetic and thermodynamic parameters, including diffusion coefficient and hydration shell are determined under the influence of external electric field. The diffusion coefficient of metal ions increases due to electric field in pure water.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2022

Investigation of Rare Earth Elements Mobility Using Molecular Dynamics

99 GENERAL AND MISCELLANEOUS↗