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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Ab initio determination of the instability growth rate of warm dense beryllium-deuterium interface

Accurate knowledge about the interfacial unstable growth is of great importance in inertial confinement fusion. During implosions, the deuterium-tritium capsule is driven by laser beams or X-rays to access the strongly coupled and partially degenerated warm dense matter regime. At this stage, the effects of dissipative processes, such as diffusion and viscosity, have significant impact on the instability growth rates. Here, we present ab initio molecular dynamics simulations to determine the equations of state and the transport coefficients. Several models are used to estimate the reduction in the growth rate dispersion curves of Rayleigh-Taylor and Richtmyer-Meshkov instabilities with considering the presence of these dissipative effects. We show that these instability growth rates are effectively reduced when considering diffusion. The findings provide significant insights into the microscopic mechanism of the instability growth at the ablator-fuel interface and will refine the models used in the laser-driven hydrodynamic instability experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Identification of the dominant photochemical pathways and mechanistic insights to the ultrafast ligand exchange of Fe(CO) 5 to Fe(CO) 4 EtOH

We utilized femtosecond time-resolved resonant inelastic X-ray scattering and ab initio theory to study the transient electronic structure and the photoinduced molecular dynamics of a model metal carbonyl photocatalyst Fe(CO) 5 in ethanol solution. We propose mechanistic explanation for the parallel ultrafast intra-molecular spin crossover and ligation of the Fe(CO) 4 which are observed following a charge transfer photoexcitation of Fe(CO) 5 as reported in our previous study [Wernet et al., Nature 520, 78 (2015)]. We find that branching of the reaction pathway likely happens in the 1 A 1 state of Fe(CO) 4 . A sub-picosecond time constant of the spin crossover from 1 B 2 to 3 B 2 is rationalized by the proposed 1 B 2 → 1 A 1 → 3 B 2 mechanism. Ultrafast ligation of the 1 B 2 Fe(CO) 4 state is significantly faster than the spin-forbidden and diffusion limited ligation process occurring from the 3 B 2 Fe(CO) 4 ground state that has been observed in the previous studies. We propose that the ultrafast ligation occurs via 1 B 2 → 1 A 1 → 1 A' Fe(CO) 4 EtOH pathway and the time scale of the 1 A 1 Fe(CO) 4 state ligation is governed by the solute-solvent collision frequency. In conclusion, our study emphasizes the importance of understanding the interaction of molecular excited states with the surrounding environment to explain the relaxation pathways of photoexcited metal carbonyls in solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

NuSTAR study of hard X-ray morphology and spectroscopy of PWN G21.5–0.9

We present NuSTAR high-energy X-ray observations of the pulsar wind nebula (PWN)/supernova remnant G21.5–0.9. We detect integrated emission from the nebula up to ∼40 keV, and resolve individual spatial features over a broad X-ray band for the first time. The morphology seen by NuSTAR agrees well with that seen by XMM-Newton and Chandra below 10 keV. At high energies, NuSTAR clearly detects non-thermal emission up to ∼20 keV that extends along the eastern and northern rim of the supernova shell. The broadband images clearly demonstrate that X-ray emission from the North Spur and Eastern Limb results predominantly from non-thermal processes. We detect a break in the spatially integrated X-ray spectrum at ∼9 keV that cannot be reproduced by current spectral energy distribution models, implying either a more complex electron injection spectrum or an additional process such as diffusion compared to what has been considered in previous work. We use spatially resolved maps to derive an energy-dependent cooling length scale, L(E)∝E{sup m} with m = –0.21 ± 0.01. We find this to be inconsistent with the model for the morphological evolution with energy described by Kennel and Coroniti. This value, along with the observed steepening in power-law index between radio and X-ray, can be quantitatively explained as an energy-loss spectral break in the simple scaling model of Reynolds, assuming particle advection dominates over diffusion. This interpretation requires a substantial departure from spherical magnetohydrodynamic, magnetic-flux-conserving outflow, most plausibly in the form of turbulent magnetic-field amplification.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Mitigation of the internal p-n junction in CoS 2 -contacted FeS 2 single crystals: Accessing bulk semiconducting transport

Pyrite FeS 2 is an outstanding candidate for a low-cost, nontoxic, sustainable photovoltaic material, but efficient pyrite-based solar cells are yet to materialize. Recent studies of single crystals have shed much light on this by uncovering a p-type surface inversion layer on n-type (S-vacancy doped) crystals, and the resulting internal p-n junction. This leaky internal junction likely plays a key role in limiting efficiency in pyrite-based photovoltaic devices, also obscuring the true bulk semiconducting transport properties of pyrite crystals. Here, we demonstrate complete mitigation of the internal p-n junction in FeS 2 crystals by fabricating metallic CoS 2 contacts via a process that simultaneously diffuses Co (a shallow donor) into the crystal, the resulting heavy n doping yielding direct Ohmic contact to the interior. Low-temperature bulk transport studies of controllably Co- and S-vacancy doped semiconducting crystals then enable a host of previously inaccessible observations and measurements, including determination of donor activation energies (which are as low as 5 meV for Co), observation of an unexpected second activated transport regime, realization of electron mobility up to 2100 cm 2 V –1 s –1 , elucidation of very different mobilities in Co- and S-vacancy-doped cases, and observation of an abrupt temperaturedependent crossover to bulk Efros-Shklovskii variable-range hopping, accompanied by an unusual form of nonlinear Hall effect. Aspects of the results are interpreted with the aid of first-principles electronic structure calculations on both Co- and S-vacancy-doped FeS 2 . Furthermore, this work thus demonstrates unequivocal mitigation of the internal p-n junction in pyrite single crystals, with important implications for both future fundamental studies and photovoltaic devices

36 MATERIALS SCIENCE↗
DOE OSTI2022

Phase transformation and growth mechanism of RF sputtered ferroelectric lead scandium tantalate (PbSc 0.5 Ta 0.5 O 3 ) films

Lead scandium tantalate (PbSc 0.5 Ta 0.5 O 3 , PST), an order/disorder ferroelectric, is a potential candidate for electrocaloric cooling and pyroelectric infrared (IR) detector. In this work, we report the phase transformation kinetics from two series of samples containing pure amorphous and mixture of amorphous and pyrochlore to desired perovskite phase using postdeposition rapid thermal processing (RTP) as well as growth mechanism of RF sputtered PST thin films using excess lead target on platinized silicon (Pt/Ti/SiO 2 /Si) substrates. We find that small changes in the temperature ramp have a large effect on the degree of perovskite conversion (ferroelectric phase), orientation (crystallographic texture), and long-range order parameter (< S 111 >). Through isothermal annealing, we obtained optimal perovskite phase at ≥700°C temperature. The phase transformation is characterized by spontaneous formation of center-type in-plane radial rosette-like structures revealed by scanning electron microscopy. The PST perovskite crystallites were found to coexist with pyrochlore in RTP annealed films. The volume fractions for perovskite and pyrochlore phase were obtained from the analysis of “rosettes” and respective X-ray diffraction intensities which helped to determine various parameters associated with phase kinetics (n, k, and activation energy, Ea) and accompanying growth. The effective activation energies of perovskite transition and growth were found to be 332 ± 11 kJ/mol (345 ± 11 kJ/mol) and 114 ± 10 kJ/mol (122 ± 10 kJ/mol), respectively, for pure amorphous only (and mixed amorphous and pyrochlore) phase following nucleation-growth controlled Avrami's equation. A linear growth rate (n~1) for the perovskite phase indicates predominant interface-controlled process and diffusion-limited phenomena thus inhibiting rosette size owing to reactant depletion and soft impingement at the grain boundary. However, the growth behavior is isotropic in two-dimension parallel to the plane of the substrates for both sample series. Furthermore, lead loss was severe for in-situ growth and RTP combined with conventional furnace annealing than those of RTP only films, which were closer to stoichiometric albeit with excess lead and marginal oxygen vacancies (V o ).

36 MATERIALS SCIENCE↗
DOE OSTI2020

Analytical Investigation of the Role of Lateral Mixing in the Evolution of Nonprecipitating Cumulus. Part I: Developing Clouds

Evolution of nonprecipitating cumulus clouds (Cu) at the developing stage under the influence of lateral entrainment and mixing is studied analytically using a minimalistic analytical model. We present a model of an ascending cloud volume (a model of developing Cu) whose structure is determined by the processes of droplet diffusion growth/evaporation and entrainment mixing in the horizontal direction. Spatial and time changes of liquid water content, the adiabatic fraction, droplet concentration, and the mean volume droplet radius are calculated. It is shown that the existence of a nondiluted core in a growing cumulus cloud significantly depends on the cloud width and vertical velocity. While at the updraft velocity of 2 m s −1 the core of a 400-m-wide cloud becomes diluted at distances of a few hundred meters above cloud base, the core of a cloud of 1000-m width remains nondiluted at distances up to 1500 m above cloud base. The explanation of this result is simple: the increase in cloud width and the decrease in the updraft velocity increase the time during which the cloud is diluted due to mixing. Since lateral mixing synchronously decreases both the cloud water content and droplet concentration, the variation of the mean volume droplet radius is low inside the cloud. The approximate quantitative condition for cloud formation in updraft is derived. It is shown that a cloud can arise when its vertical velocity exceeds a critical value. To produce clouds, narrow turbulent plumes should ascend at higher velocity as compared to wider plumes. High humidity of the environment air is favorable for formation of clouds from plumes. The comparison of the obtained results with previously published observational data indicates a reasonable agreement. The results can be useful for parameterization purposes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Temperature, rf field, and frequency dependence performance evaluation of superconducting niobium half-wave coaxial cavity

Recent advancement in superconducting radio frequency cavity processing techniques, with diffusion of impurities within the RF penetration depth, resulted in high quality factor with increase in quality factor with increasing accelerating gradient. The increase in quality factor is the result of a decrease in the surface resistance as a result of nonmagnetic impurities doping and change in electronic density of states. The fundamental understanding of the dependence of surface resistance on frequency and surface preparation is still an active area of research. Here, we present the result of RF measurements of the TEM modes in a coaxial half-wave niobium cavity resonating at frequencies between 0.3 ? 1.3 GHz. The temperature dependence of the surface resistance was measured between 4.2 K and 1.6 K. The field dependence of the surface resistance was measured at 2.0 K. The baseline measurements were made after standard surface preparation by buffered chemical polishing.

Dhakal, P.↗
DOE OSTI2017

Verifying mixing in dilution tunnels How to ensure cookstove emissions samples are unbiased

A well-mixed diluted sample is essential for unbiased measurement of cookstove emissions. Most cookstove testing labs employ a dilution tunnel, also referred to as a “duct,” to mix clean dilution air with cookstove emissions before sampling. It is important that the emissions be well-mixed and unbiased at the sampling port so that instruments can take representative samples of the emission plume. Some groups have employed mixing baffles to ensure the gaseous and aerosol emissions from cookstoves are well-mixed before reaching the sampling location [2, 4]. The goal of these baffles is to to dilute and mix the emissions stream with the room air entering the fume hood by creating a local zone of high turbulence. However, potential drawbacks of mixing baffles include increased flow resistance (larger blowers needed for the same exhaust flow), nuisance cleaning of baffles as soot collects, and, importantly, the potential for loss of PM2.5 particles on the baffles themselves, thus biasing results. A cookstove emission monitoring system with baffles will collect particles faster than the duct’s walls alone. This is mostly driven by the available surface area for deposition by processes of Brownian diffusion (through the boundary layer) and turbophoresis (i.e. impaction). The greater the surface area available for diffusive and advection-driven deposition to occur, the greater the particle loss will be at the sampling port. As a layer of larger particle “fuzz” builds on the mixing baffles, even greater PM2.5 loss could occur. The micro structure of the deposited aerosol will lead to increased rates of particle loss by interception and a tendency for smaller particles to deposit due to impaction on small features of the micro structure. If the flow stream could be well-mixed without the need for baffles, these drawbacks could be avoided and the cookstove emissions sampling system would be more robust.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

Radionuclide Waste Disposal: Development of Multi-scale Experimental and Modeling Capabilities (Final Report)

The DOE EPSCoR Implementation project “Radioactive waste management: Development of multi-scale experimental and modeling capabilities” helped to develop a team of scientists and engineers from Clemson University, South Carolina State University, and the University of South Carolina to address the disposition of nuclear wastes and study the transport of radioisotopes from a waste repository in the near and far field. The project involved 20 faculty from the three institutions as well as 13 postdoctoral fellows, 32 graduate students, and 32 undergraduate students and was active from 2014-2019. Additionally, we forged new collaborations with nine researchers from DOE laboratories SRNL, LLNL, and ANL as well as the University of Manchester and the China Academy of Engineering Physics. The overarching goal of the project was to understand the conditions under which important classes of co-reactants, ranging from counter ions in crystal lattices to dissolved oxygen in pores, control the chemistry and transport characteristics of radionuclides in engineered waste forms and natural soils. Our approach was to characterize the time and length scales over which non-equilibrium states are maintained by rate-limiting, or rate-enhancing, reactions between radionuclides and co-reactants due to interactions between physical mass-transfer processes (i.e., advection, diffusion) and (biogeo) chemical reactions. We have focused our project on three specific classes of reactions relevant to radionuclide transport at DOE legacy sites: ion exchange/substitution, ligand complexation, and redox-mediated reactions. Understanding radionuclide migration requires detailed knowledge of how changes to a system – whether engineered or natural – drive the behavior of co-reactants, which in turn provide the geochemical context controlling radionuclide transport. Student engagement and training were a primary focus of the project in order to create a pipeline of researchers who could work in the area of nuclear waste disposition to support the state and the nation. Over the duration of the project we worked with 32 undergraduate, graduated 18 M.S. students and 14 Ph.D. students, and advised 13 postdoctoral fellows. The Ph.D students and postdocs have primarily taken positions at DOE laboratories, academia, and industry. Through our collaborative team, numerous follow on projects have been started with over $5M in sponsored research. Additionally, thus far the team has published 53 peer reviewed papers and given over 75 technical presentations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

Kelvin Probe Force Microscopy in liquid using Electrochemical Force Microscopy

Conventional closed loop-Kelvin probe force microscopy (KPFM) has emerged as a powerful technique for probing electric and transport phenomena at the solid-gas interface. The extension of KPFM capabilities to probe electrostatic and electrochemical phenomena at the solid–liquid interface is of interest for a broad range of applications from energy storage to biological systems. However, the operation of KPFM implicitly relies on the presence of a linear lossless dielectric in the probe-sample gap, a condition which is violated for ionically-active liquids (e.g., when diffuse charge dynamics are present). Here, electrostatic and electrochemical measurements are demonstrated in ionically-active (polar isopropanol, milli-Q water and aqueous NaCl) and ionically-inactive (non-polar decane) liquids by electrochemical force microscopy (EcFM), a multidimensional (i.e., bias- and time-resolved) spectroscopy method. In the absence of mobile charges (ambient and non-polar liquids), KPFM and EcFM are both feasible, yielding comparable contact potential difference (CPD) values. In ionically-active liquids, KPFM is not possible and EcFM can be used to measure the dynamic CPD and a rich spectrum of information pertaining to charge screening, ion diffusion, and electrochemical processes (e.g., Faradaic reactions). EcFM measurements conducted in isopropanol and milli-Q water over Au and highly ordered pyrolytic graphite electrodes demonstrate both sample- and solvent-dependent features. Finally, the feasibility of using EcFM as a local force-based mapping technique of material-dependent electrostatic and electrochemical response is investigated. The resultant high dimensional dataset is visualized using a purely statistical approach that does not require a priori physical models, allowing for qualitative mapping of electrostatic and electrochemical material properties at the solid–liquid interface.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

SMALL-SCALE MAGNETIC ISLANDS IN THE SOLAR WIND AND THEIR ROLE IN PARTICLE ACCELERATION. II. PARTICLE ENERGIZATION INSIDE MAGNETICALLY CONFINED CAVITIES

We explore the role of heliospheric magnetic field configurations and conditions that favor the generation and confinement of small-scale magnetic islands associated with atypical energetic particle events (AEPEs) in the solar wind. Some AEPEs do not align with standard particle acceleration mechanisms, such as flare-related or simple diffusive shock acceleration processes related to interplanetary coronal mass ejections (ICMEs) and corotating interaction regions (CIRs). As we have shown recently, energetic particle flux enhancements may well originate locally and can be explained by particle acceleration in regions filled with small-scale magnetic islands with a typical width of ∼0.01 au or less, which is often observed near the heliospheric current sheet (HCS). The particle energization is a consequence of magnetic reconnection-related processes in islands experiencing either merging or contraction, observed, for example, in HCS ripples. Here we provide more observations that support the idea and the theory of particle energization produced by small-scale-flux-rope dynamics (Zank et al. and Le Roux et al.). If the particles are pre-accelerated to keV energies via classical mechanisms, they may be additionally accelerated up to 1–1.5 MeV inside magnetically confined cavities of various origins. The magnetic cavities, formed by current sheets, may occur at the interface of different streams such as CIRs and ICMEs or ICMEs and coronal hole flows. They may also form during the HCS interaction with interplanetary shocks (ISs) or CIRs/ICMEs. Particle acceleration inside magnetic cavities may explain puzzling AEPEs occurring far beyond ISs, within ICMEs, before approaching CIRs as well as between CIRs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Observations of the Ultraviolet-bright Star Y453 in the Globular Cluster M4 (NGC 6121)

We present a spectral analysis of the UV-bright star Y453 in M4. Model fits to the star’s optical spectrum yield T{sub eff} ∼ 56,000 K. Fits to the star’s FUV spectrum, obtained with the Cosmic Origins Spectrograph on board the Hubble Space Telescope, reveal it to be considerably hotter, with T{sub eff} ∼ 72,000 K. We adopt T{sub eff} = 72,000 ± 2000 K and logg = 5.7 ± 0.2 as our best-fit parameters. Scaling the model spectrum to match the star’s optical and near-infrared magnitudes, we derive a mass M{sub ∗}=0.53±0.24 M{sub ⊙} and luminosity logL/L{sub ⊙}=2.84±0.05, consistent with the values expected of an evolved star in a globular cluster. Comparing the star with post-horizontal-branch evolutionary tracks, we conclude that it most likely evolved from the blue horizontal branch, departing the asymptotic giant branch before third dredge-up. It should thus exhibit the abundance pattern (O-poor and Na-rich) characteristic of the second-generation (SG) stars in M4. We derive the star’s photospheric abundances of He, C, N, O, Si, S, Ti, Cr, Fe, and Ni. CNO abundances are roughly 0.25 dex greater than those of the cluster’s SG stars, while the Si and S abundances match the cluster values. Abundances of the iron-peak elements (except for iron itself) are enhanced by 1–3 dex. Rather than revealing the star’s origin and evolution, this pattern reflects the combined effects of diffusive and mechanical processes in the stellar atmosphere.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Soil physical and thermal properties from soil samples at multiple locations at Teller Road Site, Seward Peninsula, Alaska, 2019

This dataset contains results of the laboratory analysis of soil samples collected across the watershed located at miles #27 along the Teller road, near Nome, AK. The dataset includes 124 soil samples retrieved from 52 locations during the first week of August 2019. The soil samples were collected in the top 1.2 m of soil with volume known samples, analyzed with a thermal analyser to infer thermal parameters (thermal conductivity, volumetric heat capacity and thermal diffusivity), and then processed in a lab for estimation of their bulk density, water content, carbon and nitrogen content, soil texture, and elemental fractions. This dataset has one csv file and one pdf file.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research.The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska.Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Advances in Westinghouse fuel rod design technology (PAD5)

The Westinghouse Performance Analysis and Design (PAD) code for light-water reactors has been recently updated to version PAD5 and submitted to NRC for review. PAD5 incorporates extensive updates in fuel performance and material property models, including fuel thermal conductivity, pellet fragment relocation, fission gas release, fission gas swelling, and cladding creep and growth. Advances in thermal models are mainly in pellet fragment relocation, radial power distribution within the pellet, and the changes in fuel thermal conductivity due to changes in temperature, burnup and fuel porosity. The PAD5 thermal fission gas release model is a phenomenological model based on the irradiation dependence of the gas release from mechanistic processes for the diffusion of the fission gas generated in the fuel grains to the grain boundaries, formation of fission gas bubbles on the grain boundaries and release of the fission gas when these grain boundary bubbles inter-link. The PAD5 cladding creep model is predominantly a combination of the following mechanisms: thermal creep, irradiation induced creep, and irradiation enhanced creep. The fuel performance database used for the development, calibration and testing of the PAD5 code covers a broad range of both commercial irradiation data and test rod data and requires continuously additional data focusing on the latest development of the PAD5 code. Test programs are also included in the database. These data are checked and stored in a hierarchical database structure that supports the automation of model development and calibration. New data, once incorporated into the database, can be quickly evaluated with respect to key fuel and cladding performance models to confirm expected trends or to evaluate potential model improvements. This automated calibration system has been integrated with state-of-the-art optimization packages in DAKOTA Analysis Kit to provide for advanced statistical assessments and model coefficient optimization. Calibration results are automatically tabulated and plotted to provide easy assessment of trends or new behaviors.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Corrosion Kinetics of Stainless Steel by Hydrogen Measurement under Deep Geological Repository Condition - 16047

Spent fuel assemblies consisting of stainless steels are expected to be disposed of in a deep underground repository. The radionuclides release and gas generation from activated metallic wastes in a disposal system will be controlled by the corrosion reaction. Most studies on stainless steel corrosion have been investigated under corrosion rates around several μm.a{sup -1}. A recent study has revealed that the corrosion rate of stainless steel is extremely slow-less than nm.a{sup -1} at 303 K. In the present study, corrosion kinetics at different temperatures up to 353 K were evaluated from the oxidation reaction by hydrogen gas measurement using 18Cr-8Ni austenitic stainless steel in a deoxygenated glass ampoule filled with a dilute NaOH solution of pH 12.5 for 24 months. Uniform corrosion and a reaction of 3Fe + 4H{sub 2}O → Fe{sub 3}O{sub 4} + 4H{sub 2} were assumed. After 24 months, the corrosion rates, which decreased with time but increased with rising temperature, were on average 7.80 x 10{sup -4}, 2.65 x 10{sup -3}, and 7.62 x 10{sup -3} μm.a{sup -1} at 303 K, 323 K, and 353 K, respectively. The corrosion kinetics were found to follow a parabolic rate law, which suggests the corrosion process is under diffusion control. The activation energy evaluated by the Arrhenius relationship of the parabolic rate constants has been determined to be 82.5 ± 6.2 kJ/mol, which corresponds to the values at high temperatures down to 423 K. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Atomic scale understanding of organic anion separations using ion-exchange resins

A combination of ab initio and classical molecular dynamic simulations was used to explore the adsorption/desorption and diffusion characteristics of ion-exchange resins for extraction of organic anions in electrically-driven separation processes. We considered two classes of carboxylate mixtures that are commonly encountered in bioprocessing separations: a short chain fatty acid mixture (acetate/butyrate) and an aromatic mixture (ferulate/coumarate). The suitability of several resin materials including PFC100E, IRC86, PFA444 and IRA67 was interrogated. The decomposition of the interaction energies by the symmetry-adapted perturbation theory and the classical molecular dynamic simulations of organic diffusion together reveal that the geometries of the organic anions and the functional groups of the resins, as well as their Columbic interactions, are the controlling factors in the diffusion process of the organic compounds in these resins. Additionally, classical simulations also show that modifying the functionality of resin beads, the magnitude of electric fields, and the ratio of organic mixtures may provide an effective way to control the diffusion rate and obtain selective separation of these organic mixtures. Finally, a general suggestion for favorable separation conditions is summarized.

36 MATERIALS SCIENCE↗
DOE OSTI2019

A Comprehensive Methodology to Evaluate Losses and Process Variations in Silicon Solar Cell Manufacturing

Novel, high-throughput metrology methods are used in this paper for detailed performance loss analysis of approximately 400 industrial crystalline silicon solar cells, all coming from the same production line. The characterization sequence combines traditional global cell measurements (e.g., current-voltage, Suns-VOC) with camera-based cell imaging of voltage distribution and power dissipation from photoluminescence and lock-in thermography, respectively. Spatial variations in current collection are visualized using a high-speed external quantum efficiency and reflectance measurement technique. A nondestructive transfer length method (TLM) measurement technique is also implemented, featuring circular TLM structures hidden within the busbars of the cells. The variance of individual loss parameters and their impact on cell performance are quantified for this large group of cells. Based on correlations performed across parameters, recombination losses in the bulk and rear surface of the cell are shown to be the primary limiting factor for the cell efficiency. The nature of these distributions and correlations provide important insights about loss mechanisms in industrial solar cells, helping to prioritize efforts for optimizing the performance of the production line. Additionally, many of the parameters extracted from these techniques can be tied back to incoming material quality issues (e.g., poor bulk carrier lifetime, nonuniform wafer doping) and to individual unit processes (e.g., texturing, phosphorus diffusion, silicon nitride deposition, metallization), allowing the data to be used directly for process control in manufacturing. All of the datasets are made available for download.

14 SOLAR ENERGY↗
DOE OSTI2014

Two-dimensional numerical simulation of boron diffusion for pyramidally textured silicon

Multidimensional numerical simulation of boron diffusion is of great relevance for the improvement of industrial n-type crystalline silicon wafer solar cells. However, surface passivation of boron diffused area is typically studied in one dimension on planar lifetime samples. This approach neglects the effects of the solar cell pyramidal texture on the boron doping process and resulting doping profile. In this work, we present a theoretical study using a two-dimensional surface morphology for pyramidally textured samples. The boron diffusivity and segregation coefficient between oxide and silicon in simulation are determined by reproducing measured one-dimensional boron depth profiles prepared using different boron diffusion recipes on planar samples. The established parameters are subsequently used to simulate the boron diffusion process on textured samples. The simulated junction depth is found to agree quantitatively well with electron beam induced current measurements. Finally, chemical passivation on planar and textured samples is compared in device simulation. Particularly, a two-dimensional approach is adopted for textured samples to evaluate chemical passivation. The intrinsic emitter saturation current density, which is only related to Auger and radiative recombination, is also simulated for both planar and textured samples. The differences between planar and textured samples are discussed.

36 MATERIALS SCIENCE↗