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At least 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Influence of strong Coulomb coupling on diffusion in atmospheric pressure plasmas

Ion diffusion in atmospheric pressure plasmas is examined and particular attention is paid to the fact that ion–ion interactions can be influenced by strong Coulomb coupling. Three regimes are identified. At low ionization fractions (x i ≲ 10 —6 ), standard weakly correlated ion-neutral interactions set the diffusion rate. At moderate ionization fractions (10 —6 ≲ x i ≲ 10 —2 ) there is a transition from ion-neutral to ion–ion collisions setting the diffusion rate. In this regime, the effect of strong Coulomb coupling in ion–ion collisions is accounted for by applying the mean force kinetic theory. Since both ion-neutral and ion–ion interactions contribute a comparable amount to the total diffusion rate, models (such as particle-in-cell or fluid) must account for both contributions. At high ionization fractions (x i ≳ 10 —2 ), strongly correlated ion–ion collisions dominate and the plasma is heated substantially by a disorder-induced heating (DIH) process associated with strong correlations. The temperature increase due to DIH strongly influences the ion diffusion rate. This effect becomes even more important, and occurs at lower ionization fractions, as the pressure increases above atmospheric pressure. In addition to ion diffusion, DIH affects the neutral gas temperature, therefore influencing the neutral diffusion rate. Model predictions are tested using molecular dynamics simulations, which included a Monte Carlo collision routine to simulate the effect of ion-neutral collisions at the lowest ionization fractions. The model and simulations show good agreement over a broad range of ionization fractions. Importantly, the results provide a model for ion diffusion, on a wide range of ionization fractions and pressures, solely considering the elastic contribution to the diffusion coefficient—as an illustration of how strong Coulomb coupling influences diffusion processes in general.

fast neutral gas heating↗
DOE OSTI2024

Lamination of >21% Efficient Perovskite Solar Cells with Independent Process Control of Transport Layers and Interfaces

Transport layer and interface optimization is critical for improving the performance and stability of perovskite solar cells (PSCs) but is restricted by the conventional fabrication approach of sequential layer deposition. While the bottom transport layer is processed with minimum constraints, the narrow thermal and chemical stability window of the halide perovskite (HP) layer severely restricts the choice of top transport layer and its processing conditions. To overcome these limitations, we demonstrate lamination of HPs—where two transport layer-perovskite half-stacks are independently processed and diffusion-bonded at the HP-HP interface—as an alternative fabrication strategy that enables self-encapsulated solar cells. Power conversion efficiencies (PCE) of >21% are realized using cells that incorporate a novel transport layer combination along with dual-interface passivation via self-assembled monolayers, both of which are uniquely enabled by the lamination approach. This is the highest reported PCE for any laminated PSC encapsulated between glass substrates. We further show that this approach expands the processing window beyond traditional fabrication processes and is adaptable for different transport layer compositions. The laminated PSCs retained >75% of their initial PCE after 1000 h of 1-sun illumination at 40 °C in air using an all-inorganic transport layer configuration without additional encapsulation. Furthermore, a laminated 1 cm 2 device maintained a V oc of 1.16 V. Finally, the scalable lamination strategy in this study enables the implementation of new transport layers and interfacial engineering approaches for improving performance and stability.

14 SOLAR ENERGY↗
DOE OSTI2018

Reactivity of heterogeneous surfaces: Modeling precursor–surface interaction using absorbing Markov chains

Heterogeneous reactive surfaces involving a spatial distribution of reactive sites are ubiquitous in thin film growth, from defect nucleation to step flow growth. In this work, the interaction of gas phase species with heterogeneous reactive surfaces was explored using a model combining absorbing Markov chains and local balance equations. Through this model, single particle statistics can be extracted of the adsorption-diffusion-desorption/reaction process even beyond the transport-limited regime, where the surface coverage of adsorbates, and hence adsorbate-adsorbate interaction, is not negligible, and local rates can be connected with macroscopic quantities, such as the sticking probability and desorption rates. In the transport-limited regime, a similarity law was identified for the sticking probability for both step flow growth and nucleation on randomly distributed reactive sites in which the sticking probability is a function of the product of the local diffusion and reaction probabilities. Lastly, the model can be applied to extract local reactivity maps providing the probability that a particle adsorbing on a given site reacts with the surface. This allows one to explore the development of capture zones and the impact of site-blocking and desorption on the local sticking probabilities.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Local and Global Sensitivity Analysis of a Reactive Transport Model Simulating Floodplain Redox Cycling

Reactive transport models (RTMs) are essential tools that simulate the coupling of advective, diffusive, and reactive processes in the subsurface, but their complexity makes them difficult to understand, develop and improve without accompanying statistical analyses. Although global sensitivity analysis (SA) can address these issues, the computational cost associated with most global SA techniques limits their use with RTMs. In this study, we apply distance-based generalized sensitivity analysis (DGSA), a novel and computationally efficient method of global SA, to a floodplain-scale RTM and compare DGSA results to those from local SA. Our test case focuses on the impact of 17 uncertain environmental parameters on spatially and temporally variable redox conditions within a floodplain aquifer. The input parameters considered include flow and diffusion rates, geochemical reaction rates, and the spatial distribution of sediment facies. Sensitivity was evaluated for three distinct components of the model response, encompassing both multidimensional and categorical output. Parameter rankings differ between local SA and DGSA, due to nonlinear effects of individual parameters and interaction effects between parameters. DGSA results show that fluid residence time, which is controlled by aquifer permeability, generally exerts a stronger control on redox conditions than do geochemical reaction rates. Sensitivity indices also demonstrate that sulfate reduction is key for establishing and maintaining reducing conditions throughout the aquifer. Furthermore, these results provide insights into the key drivers of heterogeneous redox processes within floodplain aquifers, as well as the main sources of uncertainty when modeling complex subsurface systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Understanding chemical and physical mechanisms in atomic layer deposition

Atomic layer deposition (ALD) is a powerful tool for achieving atomic level control in the deposition of thin films. However, several physical and chemical phenomena can occur which cause deviation from “ideal” film growth during ALD. Understanding the underlying mechanisms that cause these deviations is important to achieving even better control over the growth of the deposited material. Herein, we review several precursor chemisorption mechanisms and the effect of chemisorption on ALD growth. We then follow with a discussion on diffusion and its impact on film growth during ALD. Together, these two fundamental processes of chemisorption and diffusion underlie the majority of mechanisms which contribute to material growth during a given ALD process, and the recognition of their role allows for more rational design of ALD parameters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Irreversible reactions and diffusive escape: Stationary properties

We study three basic diffusion-controlled reaction processes—annihilation, coalescence, and aggregation. We examine the evolution starting with the most natural inhomogeneous initial configuration where a half-line is uniformly filled by particles, while the complementary half-line is empty. We show that the total number of particles that infiltrate the initially empty half-line is finite and has a stationary distribution. We determine the evolution of the average density from which we derive the average total number N of particles in the initially empty half-line; e.g. for annihilation $\langle N\rangle = \frac{3}{16}+\frac{1}{4\π}$ . For the coalescence process, we devise a procedure that in principle allows one to compute P(N), the probability to find exactly N particles in the initially empty half-line; we complete the calculations in the first non-trivial case (N = 1). As a by-product we derive the distance distribution between the two leading particles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Collective Summary of sCO2 Materials Development Part II: High-Temperature Alloy Corrosion Behavior within Compact Heat Exchangers.

Materials compatibility is a major concern for the design and operation of supercritical carbon dioxide (sCO2) power cycles. Two areas were recently identified for which very little prior knowledge was available. These were the behavior of polymer materials in low-temperature sCO2 environments as well as the high-temperature corrosion behavior for alloys that have been fabricated into compact heat exchangers. A critical need exists to increase understanding in both areas. As such, the Sandia sCO2 Materials Development program initiated a series of experiments for both areas in FY19. The progress that has been made in understanding the behavior of polymers in sCO2 was summarized in the Part I report, while this Part II report describes progress in the area of compact heat exchanger corrosion. For the compact heat exchangers being developed for use in supercritical CO2 power cycles, alloy corrosion is important to understand as it may lead to reduced flow path area, reduced heat transfer, and blocked flow channels. The fabrication of these heat exchangers involve thermal processes such as brazing or diffusion bonding, where the influence of these processes on the corrosion behavior of the alloys is unknown. Candidate alloys for these heat exchangers are typically evaluated for corrosion behavior as witness coupons, without being subjected to these thermal processes. To close this gap in understanding, a series of experiments were completed that utilized small heat exchanger samples subjected to flowing CO2 for 500 hours at 750°C. Small sections of the heat exchanger samples were characterized before and after the 500 hour exposure in order to characterize the oxide growth in the channels as well as the hardness of the alloys. Results are compared to witness coupons of the same alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Reaction-diffusive dynamics of number-conserving dissipative quantum state preparation

The use of dissipation for the controlled creation of nontrivial quantum many-body correlated states is of much fundamental and practical interest. What is the result of imposing number conservation, which, in closed system, gives rise to diffusive spreading? For this work, we investigate this question for a paradigmatic model of a two-band system, with dissipative dynamics aiming to empty one band and to populate the other, which had been introduced before for the dissipative stabilization of topological states. Going beyond the mean-field treatment of the dissipative dynamics, we demonstrate the emergence of a diffusive regime for the particle and hole density modes at intermediate length- and timescales, which, interestingly, can only be excited in nonlinear response to external fields. We also identify processes that limit the diffusive behavior of this mode at the longest length- and timescales. Strikingly, we find that these processes lead to a reaction-diffusion dynamics governed by the Fisher-Kolmogorov-Petrovsky-Piskunov equation, making the designed dark state unstable towards a state with a finite particle and hole density.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Explosive nucleation and growth of Pb islands on Ge(111) below room temperature via collective diffusion

Nucleation is a fundamental process in nature controlling phase transitions and pattern formation. Classical nucleation is based on the gradual aggregation of diffusing atoms after a critical cluster size is reached. Contrary to these expectations, we have observed in real time the formation of perfect Pb(111) islands with more than 10 5 atoms emerging out of the compressed wetting layer within a few seconds during growth of Pb on Ge(111) below room temperature. Pb deposited on Ge(111) in a temperature range between −30 °C and 10 °C exhibited explosive nucleation of height-selected islands upon reaching a critical coverage of 1.33 ± 0.07 ML with respect to Ge(111). Island nucleation was fueled by the 2% compression of the Pb wetting layer at the critical coverage. The island areas grew linearly with time, exhibiting collective diffusion, where thousands of atoms follow correlated, non-random walk diffusion. The total growth rate was higher with increasing temperature. Density functional theory simulations of the chemical potential and binding sites of the Pb/Ge(111) system give insight into the role of the compression of the wetting layer and the strain within the growing Pb layers, which explain this nonclassical behavior of the system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Morphogenic Growth 3D Printing

Inspired by nature's morphogenesis, a new 3D printing process –growth printing (GP)– takes advantage of a self‐propagating curing front to produce 3D polymeric parts following a growth‐like development plan. The propagation of the curing front is driven by the exothermic polymerization of dicyclopentadiene (DCPD), which transforms the liquid resin into a stiff polymer as it propagates at 1 mm s −1 . GP is triggered when a heated initiator contacts the uncured liquid resin in an open container. The initiator nucleates the frontal polymerization reaction and the isotropic radial propagation of the growth front. Simultaneously, the initiator is moved up across the free surface of the resin, pulling the cured object out of the uncured resin. The motion trajectory of the initiator with respect to the free resin surface controls the growth morphology of the 3D part. An inverse design algorithm is developed to produce 3D parts by modeling the reaction‐diffusion‐driven solidification process. This process has substantial energy savings and high printing speeds.

3D printing↗
DOE OSTI2024

Tunable Growth of Layered Double Hydroxide Nanosheets through Hydrothermal Conversion of Atomic Layer Deposition Seed Layers

To enable the design and manufacturing of hierarchical nanomaterial architectures, there is a need for synthesis and processing methods that can enable tunable geometric control at the nanoscale while maintaining conformality on complex 3-D templates. Here, in this study, we explore the programmable control of vertically oriented Zn-Al layered double hydroxide (LDH) nanosheet arrays using atomic layer deposition (ALD) to deposit a seed layer of Al 2 O 3 , which is subsequently consumed and converted into the LDH phase under hydrothermal growth conditions. We demonstrate tunable control over the spacing and length of the nanosheets by varying the thickness of the initial ALD seed layer with subnanometer precision. This can be viewed as a nanoscale titration reaction, where Al acts as the limiting reagent during the hydrothermal synthesis of the nanosheets. Elemental mapping demonstrates the dynamic evolution of the resulting morphology, which is driven by surface diffusion and nucleation processes. The conformal nature of ALD allows for hierarchical growth of nanosheets on the surface of a variety of nonplanar substrate geometries, including microposts, paper fibers, and porous ceramic supports. This illustrates the power of ALD to enable bottom-up growth of 3-D nanoarchitectures with tunable geometries by controlling nucleation and growth in subsequent solution reactions.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Sensing of molecules using quantum dynamics

Significance We explore the viability of using intrinsically quantum phenomena for molecular sensing. We formulate a theory for coherent sensing by combining the full analytical description of electronic relaxation processes with mass diffusion and charge transport models. This theory produces molecular-scale design criteria for sensors with responses rooted in quantum mechanical coherence phenomena. For example, the sensitivity of the detector can increase with decreased coupling between the molecular binding sites and the sensor substrate. Exploiting quantum properties of the analyte and the sensing element (e.g., electronic affinity, polarizability, etc.) enables enhanced discrimination among multiple analytes.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Chemical explosive mode analysis of lean blowout in a gas turbine combustor

In this study, stabilization and lean blowout (LBO) mechanisms in a gas turbine combustor are numerically studied based on large eddy simulation (LES) data and the chemical explosive mode analysis (CEMA). Three CEMA-based local combustion modes, that is, auto-ignition, diffusion-assisted ignition, and extinction, are employed to quantify interactions between local diffusion and chemical processes in complex turbulent fields. The capability of CEMA-based local modes in extinction detection is first demonstrated in a one-dimensional non-premixed flamelet undergoing transient extinction. Flame structure and dynamics in the gas turbine combustor are then examined in detail using CEMA and the local combustion modes for both the stably burning and lean blowout conditions. Local structure comprised of all the three modes are identified, and each mode is found to play an important role in determining the overall burning rate. The heat release rate attributed to each local mode remains nearly constant at the stably burning condition. In contrast, the flame during LBO shows a two-stage extinction behavior: at the initial stage, the extinction mode is largely enhanced and becomes dominant over the assisted-ignition model; at the second stage, all three modes are suppressed, signifying global extinction. It is therefore suggested that the excessive local extinction mode, due to an increased amount of heat and radical losses through diffusion, finally leads to lean flame blowout.

chemical explosive mode↗
DOE OSTI2014

Growth and nucleation regimes in boron doped silicon by dynamical x-ray diffraction

The oxygen precipitation of highly (17.5 mΩ cm) and moderately (4.5 Ω cm) boron (B) doped silicon (Si) crystals at 780 °C is investigated by following in-situ the evolution of diffraction Pendellösung oscillations. All samples show an initial diffusion-driven growth process which may change over into Ostwald ripening. For the highly doped sample and involving a nucleation step at 450 °C for 30 h, the precipitate density ρ is enhanced by a factor of 8 as compared to the moderately doped sample. The influence of a high B concentration on ρ is dramatically higher for the samples directly heated to 780 °C, where an enhancement factor of 80 is found. Considering Ostwald ripening as a second growth regime reveals consistent ripening rates and surface energies σ with those found at 900 °C in a previous publication.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

CaloScore v2: single-shot calorimeter shower simulation with diffusion models

Diffusion generative models are promising alternatives for fast surrogate models, producing high-fidelity physics simulations. However, the generation time often requires an expensive denoising process with hundreds of function evaluations, restricting the current applicability of these models in a realistic setting. In this work, we report updates on the CaloScorearchitecture, detailing the changes in the diffusion process, which produces higher quality samples, and the use of progressive distillation, resulting in a diffusion model capable of generating new samples with a single function evaluation. Here we demonstrate these improvements using the Calorimeter Simulation Challenge 2022 dataset.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Effect of lithium diffusion into Ga 2 O 3 thin films

The integration of lithium based compounds (e.g., Li:NiO/Ga 2 O 3 , LiGa 5 O 8 /Ga 2 O 3 ) in Ga 2 O 3 based pn-heterojunctions raises concerns about interface stability, i.e., Li diffusion effects on Ga 2 O 3 properties. In this work the ex-situ diffusion of Li is investigated in three different Ga 2 O 3 epilayers systems [(001) κ-Ga 2 O 3 and (−201) β-Ga2O3 heteroepitaxy on (001) α-Al 2 O 3 , and (010) β-Ga 2 O 3 homoepitaxy] at relevant temperatures for the synthesis / processing of Li-based epilayers. It is here experimentally demonstrated and quantified the Li diffusion in all the investigated Ga 2 O 3 epilayers systems and Li bulk (D Li,bulk ) and 2D defects (D Li,2D ) diffusion coefficients are provided. In the case of the (010) β-Ga 2 O 3 homoepitaxial layer (nominally free of structural defects), hybrid functional theory calculations foresee a diffusion mechanism mediated by Ga vacancies (VGa). Moreover, in the (010) β-Ga 2 O 3 homo-layer a significant effect on its functional properties (e.g., additional Raman vibrational modes, induced conductivity in an otherwise insulating sample) upon the Li-diffusion process is experimentally highlighted and tentatively related to the passivation of acceptor defects (i.e., formation of V Ga -nLi complexes).

Defects↗
DOE OSTI2021

Advanced analysis of laser-driven pulsed magnetic diffusion based on quantum molecular dynamics simulation

Magnetic diffusion plays an important role in inertial confinement fusion with strong magnetic fields. In this paper, we improve a previous analysis of the generation and diffusion of the magnetic field [Morita et al., Phys. Plasmas 25, 094505 (2018)]. For the generation process, we calculate the temporal evolution of the coil current using a self-consistent circuit model. The results show that the peak of the calculated magnetic field is delayed by 1.2 ns compared with that of the incident laser pulse. For the diffusion process, we evaluate the electrical conductivity of warm dense gold over a wide temperature range (300 K–100 eV) by combining the Kubo–Greenwood formula based on a quantum molecular dynamics simulation with the modified Spitzer model. Our simulation shows that the maximum magnetic field (530 T) that penetrates the cone is delayed by 2.5 ns compared with the laser peak. This result is consistent with experiments [Sakata et al., Nat. Commun. 9, 3937 (2018)] that showed that applying a strong magnetic field improved the heating efficiency of fusion fuel.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Source and seed populations for relativistic electrons: Their roles in radiation belt changes

Strong enhancements of outer Van Allen belt electrons have been shown to have a clear dependence on solar wind speed and on the duration of southward interplanetary magnetic field. However, individual case study analyses also have demonstrated that many geomagnetic storms produce little in the way of outer belt enhancements and, in fact, may produce substantial losses of relativistic electrons. In this study, focused upon a key period in August–September 2014, we use GOES geostationary orbit electron flux data and Van Allen Probes particle and fields data to study the process of radiation belt electron acceleration. One particular interval, 13–22 September, initiated by a short-lived geomagnetic storm and characterized by a long period of primarily northward interplanetary magnetic field (IMF), showed strong depletion of relativistic electrons (including an unprecedented observation of long-lasting depletion at geostationary orbit) while an immediately preceding, and another immediately subsequent, storm showed strong radiation belt enhancement. We demonstrate with these data that two distinct electron populations resulting from magnetospheric substorm activity are crucial elements in the ultimate acceleration of highly relativistic electrons in the outer belt: the source population (tens of keV) that give rise to VLF wave growth and the seed population (hundreds of keV) that are, in turn, accelerated through VLF wave interactions to much higher energies. ULF waves may also play a role by either inhibiting or enhancing this process through radial diffusion effects. Furthermore, if any components of the inner magnetospheric accelerator happen to be absent, the relativistic radiation belt enhancement fails to materialize.

58 GEOSCIENCES↗