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DOE OSTI2022

Role of Sr doping and external strain on relieving bottleneck of oxygen diffusion in La 2- x Sr x CuO 4-δ

In many complex oxides, the oxygen vacancy formation is a promising route to modify the material properties such as a superconductivity and an oxygen diffusivity. Cation substitutions and external strain have been utilized to control the concentration and diffusion of oxygen vacancies, but the mechanisms behind the controls are not fully understood. Using first-principles calculations, we find how Sr doping and external strain greatly enhances the diffusivity of oxygen vacancies in La 2-x Sr x CuO 4-δ (LSCO) in the atomic level. In hole-doped case (2x > δ), the formation energy of an apical vacancy in the LaO layer is larger than its equatorial counterpart by 0.2 eV that the bottleneck of diffusion process is for oxygen vacancies to escape equatorial sites. Such an energy difference can be reduced and even reversed by either small strain (< 1.5%) or short-range attraction between Sr and oxygen vacancy, and in turn, the oxygen diffusivity is greatly enhanced. For fully compensated hole case (2x ≦ δ), the formation energy of an apical vacancy becomes too high that most oxygen vacancies cannot move but would be trapped at equatorial sites. From our electronic structure analysis, we found that the contrasting change in the formation energy by Sr doping and external strain is originated from the different localization natures of electron carrier from both types of oxygen vacancies.

25 ENERGY STORAGE↗

DOE OSTI2017

Kinematics of Magnetic Bright Features in the Solar Photosphere

Convective flows are known as the prime means of transporting magnetic fields on the solar surface. Thus, small magnetic structures are good tracers of turbulent flows. We study the migration and dispersal of magnetic bright features (MBFs) in intergranular areas observed at high spatial resolution with Sunrise/IMaX. We describe the flux dispersal of individual MBFs as a diffusion process whose parameters are computed for various areas in the quiet-Sun and the vicinity of active regions from seeing-free data. We find that magnetic concentrations are best described as random walkers close to network areas (diffusion index, γ=1.0), travelers with constant speeds over a supergranule (γ=1.9--2.0), and decelerating movers in the vicinity of flux emergence and/or within active regions (γ=1.4--1.5). The three types of regions host MBFs with mean diffusion coefficients of 130 km{sup 2} s{sup −1}, 80–90 km{sup 2} s{sup −1}, and 25–70 km{sup 2} s{sup −1}, respectively. The MBFs in these three types of regions are found to display a distinct kinematic behavior at a confidence level in excess of 95%.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Microstructural and infiltration properties of woven preforms during chemical vapor infiltration

Interface-resolved direct numerical simulations (DNSs) of chemical vapor infiltration (CVI) have been performed over a range of furnace-operating conditions (Thiele moduli) and for practical woven preform geometries. A level-set method is used to resolve the geometry of the initial preform at tow scale. The interface between the vapor and solid phase is then evolved in time through the entire CVI densification cycle, fully resolving the time-varying topology between the two phases. In contrast to previous level-set methods for CVI simulation, the physical reaction and diffusion processes govern the level-set movement in the current approach. The surface deposition kinetics is described by the usual one-step model. In this paper, the DNS data are used to study the evolving porosity, surface-to-volume ratio, and flow infiltration properties (permeability and effective diffusivities). Additionally, comparisons are made to popularly-assumed structure functions and the standard, Kozeny–Carmen porous media model commonly employed in modeled CFD simulations of CVI. The virtual DNS experiments reveal a Thiele modulus and preform geometry (fabric layup) dependence which the existing microstructural and infiltration models are not able to describe throughout the entire densification process. The DNS-based, woven geometry-specific correlations can be applied directly to mean-field, furnace-scale CFD simulations.

36 MATERIALS SCIENCE↗

DOE OSTI2019

A phase-field model for hydride formation in polycrystalline metals: Application to δ-hydride in zirconium alloys

We report a phase-field model for simulating metal hydride formation involving large volume expansion in single- and polycrystals. As an example, we consider δ-hydride formation in α-zirconium (Zr), which involves both displacive crystallographic structural change and hydrogen diffusion process. Thermodynamic Gibbs energy functions are extracted from the available thermodynamic database based on the sublattice model for the interstitial solid solutions. Solute-grain boundary interactions and inhomogeneous elasticity of polycrystals are taken into consideration within the context of diffuse-interface description. The stress-free transformation strains of multiple variants for hcp -Zr (α) to fcc -hydride (δ) transformation are derived based on the well-established orientation relationship between the α and δ phases as well as the corresponding temperature-dependent lattice parameters. In particular, to account for the large volume expansion, we introduced the mixed interfacial coherency concept between those phases—basal planes are coherent and prismatic planes are semi-coherent in computing the strain energy contribution to the thermodynamics. We analyzed the morphological characteristics of hydrides involving multiple structural variants and their interactions with grain boundaries. Moreover, our simulation study allows for the exploration of the possible hydride re-orientation mechanisms when precipitating under applied tensile load, taking into account the variation in the interfacial coherency between hydrides and matrix, their elastic interactions with the applied stress, as well as their morphology-dependent interactions with grain boundaries. Here, the phase-field model presented here is generally applicable to hydride formation in any binary metal–hydrogen systems.

36 MATERIALS SCIENCE↗

NASA NTRS1983

Comparative ionospheres. I - The inner planets. II - The outer planets

A description is given first of the fundamental physical and chemical processes controlling the thermospheres and ionospheres of the inner planets, Venus and Mars. A comparison is made between the neutral composition and temperature structure of Venus and Mars and those of the earth. Consideration is then given to the chemical and diffusion processes in the ionosphere. After a brief treatment of the ionospheric energetics and heat sources, the mechanisms underlying the maintenance of the nightside ionosphere of Venus are reviewed. A description is then given of the upper atmospheres and ionospheres of the major planets, Jupiter and Saturn. The treatment of the temperature structure and composition of the thermospheres of the major planets includes a description of the physical and chemical processes controlling the hydrocarbons and atomic hydrogen. A comparison is then made between the ionospheres of the major planets and those of the inner planets. It is noted that Io and Titan also have atmospheres and ionospheres, and these are treated briefly. Even though comets cannot be classed as planets, they have atmospheres and ionospheres that are not gravitationally confined.

Cravens, T. E.↗

DOE OSTI2018

Nanoparticle transport in cellular blood flow

In this paper, the biotransport of the intravascular nanoparticle (NP) is influenced by both the complex cellular flow environment and the NP characteristics. Being able to computationally simulate such intricate transport phenomenon with high efficiency is of far-reaching significance to the development of nanotherapeutics, yet challenging due to large length-scale discrepancies between NP and red blood cell (RBC) as well as the complexity of nanoscale particle dynamics. Recently, a lattice-Boltzmann (LB) based multiscale simulation method has been developed to capture both NP–scale and cell–level transport phenomenon at high efficiency. The basic components of this method include the LB treatment for the fluid phase, a spectrin-link method for RBCs, and a Langevin dynamics (LD) approach to capturing the motion of the suspended NPs. Comprehensive two-way coupling schemes are established to capture accurate interactions between each component. The accuracy and robustness of the LB–LD coupling method are demonstrated through the relaxation of a single NP with initial momentum and self-diffusion of NPs. This approach is then applied to study the migration of NPs in micro-vessels under physiological conditions. It is shown that Brownian motion is most significant for the NP distribution in 20 μm venules. For 1 ~ 100 nm particles, the Brownian diffusion is the dominant radial diffusive mechanism compared to the RBC-enhanced diffusion. For ~500 nm particles, the Brownian diffusion and RBC-enhanced diffusion are comparable drivers for the particle radial diffusion process.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

NASA NTRS1974

Study of glass preforms for glass fiber optics applications (study of space processing of ceramic materials)

The feasibility, and technical and economic desirability was studied of space processing of glass preforms for optical fiber transmission applications. The results indicate that space processing can produce glass preforms of equal quality at lower cost than earth bound production, and can produce diameter modulation in the glass preform which promotes mode coupling and lowers the dispersion. The glass composition can be modified through the evaporative and diffusion processes, and graded refractive index profiles can be produced. A brief summary of the state of the art in optical fiber transmission is included.

Wang, F. F. Y.↗

DOE OSTI2025

Energy-momentum-conserving stochastic differential equations and algorithms for the nonlinear Landau-Fokker-Planck equation

Coulomb collision is a fundamental diffusion process in plasmas that can be described by the Landau-Fokker-Planck (LFP) equation or the stochastic differential equation (SDE). While energy and momentum are conserved exactly in the LFP equation, they are conserved only on average by the conventional corresponding SDEs, suggesting that the underlying stochastic process may not be well defined by such SDEs. Here, in this study, we derive new SDEs with exact energy-momentum conservation for the Coulomb collision by factorizing the collective effect of field particles into individual particles and enforcing Newton's third law. These SDEs, when interpreted in the Stratonovich sense, have a particularly simple form that represents pure diffusion between particles without drag. To demonstrate that the new SDEs correspond to the LFP equation, we develop numerical algorithms that converge to the SDEs and preserve discrete conservation laws. Simulation results are presented in a benchmark of various relaxation processes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Understanding the structure and mechanism of Na + diffusion in NASICON solid-state electrolytes and the effect of Sc- and Al/Y-substitution

NASICON (sodium superionic conductor) based ceramics are one of the most promising classes of solid-state electrolytes for all-solid-state batteries. However, the mechanism of sodium ion diffusion is not understood in great detail since there is still a discrepancy between reported average structure models, local structures, and the number and position of sodium sites. To close this gap, we investigate the underlying diffusion mechanism and structural changes governing the Na + transport in Na 3.4 Zr 2 Si 2.4 P 0.6 O 12 using quasielastic neutron scattering (QENS) and powder X-ray diffraction (XRD). In the temperature range from 298 K to 640 K, the correlations between structural changes of a monoclinic C2/c to rhombohedral R $\bar{3}$c phase transition and the result of ion diffusion are investigated. The analysis of the quasielastic neutron scattering data reveals two quasielastic components corresponding to the Chudley-Elliott jump-diffusion model. It clearly shows two different Na + diffusion processes, local and long-range, on two different time and length scales and allows calculations of their corresponding activation energies. Additionally, the effects of Sc 3+ and Al 3+ /Y 3+ aliovalent substitution of Zr 4+ ions on the crystal structure and Na + diffusion are also studied. We can distinguish a local, chain, and cross-chain diffusion mechanism based on correlated QENS and XRD comparison of relevant nearest crystallographic Na–Na distances. The results reveal that the Na + diffusion in these NASICONs is three-dimensional and can provide guidelines on how dopants and changes in the crystal structure can affect the Na + conductivity.

25 ENERGY STORAGE↗

DOE OSTI2024

Exploring Mixed Ionic–Electronic-Conducting PVA/PEDOT:PSS Hydrogels as Channel Materials for Organic Electrochemical Transistors

Here, we report the preparation and evaluation of PVA/PEDOT:PSS-conducting hydrogels working as channel materials for OECT applications, focusing on the understanding of their charge transport and transfer properties. Our conducting hydrogels are based on crosslinked PVA with PEDOT:PSS interacting via hydrogen bonding and exhibit an excellent swelling ratio of ~180–200% w/w. Our electrochemical impedance studies indicate that the charge transport and transfer processes at the channel material based on conducting hydrogels are not trivial compared to conducting polymeric films. The most relevant feature is that the ionic transport through the swollen hydrogel is clearly different from the transport through the solution, and the charge transfer and diffusion processes govern the low-frequency regime. In addition, we have performed in operando Raman spectroscopy analyses in the OECT devices supported by first-principle computational simulations corroborating the doping/de-doping processes under different applied gate voltages. The maximum transconductance (gm~1.05 μS) and maximum volumetric capacitance (C*~2.3 F.cm -3 ) values indicate that these conducting hydrogels can be promising candidates as channel materials for OECT devices.

36 MATERIALS SCIENCE↗

NASA NTRS1993

Opposed-Flow Flame Spreading in Reduced Gravity

Experimental results obtained in drop towers and in Space Shuttle based experiments coupled with modelling efforts are beginning to provide information that is allowing an understanding to be developed of the physics of opposed-flow flame spread at reduced gravity where the spread rate and flow velocity are comparable and of the role played by radiative and diffusive processes in flame spreading in microgravity. Here we describe one Space Shuttle based experiment on flame spreading in a quiescent environment, the Solid Surface Combustion Experiment, SSCE, one planned microgravity experiment on flame spreading in a radiatively-controlled, forced opposing flow environment, the Diffusive and Radiative Transport in Fires Experiment, DARTFire, modelling efforts to support these experiments, and some results obtained to date.

Altenkirch, Robert A.↗

DOE OSTI2018

Neoclassical Diffusion of Radiation-Belt Electrons Across Very Low L -shells

In the presence of drift-shell splitting intrinsic to the IGRF magnetic field model, pitch-angle scattering from Coulomb collisions experienced by radiation-belt electrons in the upper atmosphere and ionosphere produces extra radial diffusion, a form of neoclassical diffusion. The strength of the neoclassical radial diffusion at L < 1.2 exceeds that expected there from radial-diffusion mechanisms traditionally considered, and decreases with increasing L-shell. In this study we construct a numerical model for this coupled (radial and pitch-angle) collisional diffusion process and apply it to simulate raw count-rate data observed aboard the Gemini spacecraft for several years after the 1962 Starfish nuclear detonation. The data show apparent lifetimes 10-100 times as long as would have been expected from collisional pitch-angle diffusion and Coulomb drag alone. Our model reproduces apparent lifetimes for >0.5-MeV electrons in the region 1.14 < L < 1.26 to within a factor of two (comparable to the uncertainty quoted for the observations). We conclude that neoclassical radial diffusion (resulting from drift-shell splitting intrinsic to IGRF's azimuthal asymmetries) mitigates the decay expected from collisional pitch-angle diffusion and inelastic energy loss alone and thus contributes importantly to the long apparent lifetimes observed at these low L-shells.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

Relaxation near Supermassive Black Holes Driven by Nuclear Spiral Arms: Anisotropic Hypervelocity Stars, S-stars, and Tidal Disruption Events

Nuclear spiral arms are small-scale transient spiral structures found in the centers of galaxies. Similarly to their galactic-scale counterparts, nuclear spiral arms can perturb the orbits of stars. In the case of the Galactic center (GC), these perturbations can affect the orbits of stars and binaries in a region extending to several hundred parsecs around the supermassive black hole (SMBH), causing diffusion in orbital energy and angular momentum. This diffusion process can drive stars and binaries to close approaches with the SMBH, disrupting single stars in tidal disruption events (TDEs), or disrupting binaries, leaving a star tightly bound to the SMBH and an unbound star escaping the galaxy, i.e., a hypervelocity star (HVS). Here, we consider diffusion by nuclear spiral arms in galactic nuclei, specifically the Milky Way GC. We determine nuclear-spiral-arm-driven diffusion rates using test-particle integrations and compute disruption rates. Our TDE rates are up to 20% higher compared to relaxation by single stars. For binaries, the enhancement is up to a factor of ∼100, and our rates are comparable to the observed numbers of HVSs and S-stars. Our scenario is complementary to relaxation driven by massive perturbers. In addition, our rates depend on the inclination of the binary with respect to the Galactic plane. Therefore, our scenario provides a novel potential source for the observed anisotropic distribution of HVSs. Nuclear spiral arms may also be important for accelerating the coalescence of binary SMBHs and for supplying nuclear star clusters with stars and gas.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Sorbmatech{sup R}Cs, an Innovative Highly Selective Cs Sorbent for Wastewater Decontamination - 20065

The treatment of radioactive wastewater from the operating nuclear industry (energy production, reprocessing of spent fuel, decommissioning of shut-down facilities, etc.) or in case of incidental or accidental situation (such as Fukushima Daichii NPP accident) is an important issue requiring constant improvement of the technologies and techniques used to prevent radioactive releases into the environment and/or to reduce the production of secondary waste. CEA, Orano and CTI are collaborating since 2014, with the support of the French government's program 'investments for the future', to develop Sorbmatech{sup R}Cs, an innovative and patented selective sorbent (Grandjean and Barre 2014) to deal with the removal of radioactive {sup 137}Cs, one of the most hazardous isotope to be managed in nuclear waste, highly efficient either in agitated reactor or in column process. Sorbmatech{sup R}Cs sorbent consists of mesoporous silica particles loaded with potassium-copper hexacyanoferrate nanoparticles (KCu-HCF). This peculiar structure enables much faster sorption kinetics compared to denser crystalline structures, such as Silicotitanate or Zeolite sorbents, whose drawback consists in hindering the diffusion process through the material, and whose larger sorbent particles slow down the ion exchange process. The equilibrium of Sorbmatech{sup R}Cs is reached in few minutes, even at high flow rates in a fixed-bed column process (up to 10 m.h{sup -1} Darcy velocity) with low drop pressure. Moreover, Sorbmatech{sup R}Cs can be used over a wide pH range from 2 to 10 and has a very high selectivity towards {sup 137}Cs even in brine solution (saline, mineral or sea water). This new sorbent also has a K{sub d} higher than 10{sup 5} mL.g{sup -1} depending on the salinity of the wastewater, enabling a highly efficient removal of Cs trace in radioactive wastewater compared to Cs selective sorbent such as Zeolites and Silicotitanates. Its radiological resistance enables the treatment of high, medium and low activity wastewater. The CEA-Orano-CTI/ALSYS partnership leads to the development of a simple and low-cost synthetic route, which demonstrated large-scale manufacturing of the product on a batch of 100 kg. Two products have been developed and are ready for short run market introduction so far with grain size well adapted either for column processes or agitated reactors.. Finally, the industrial implementation has been studied and largely benefits from the properties of the sorbent. Indeed, its high sorption kinetics enable high flow rates resulting in a decrease of operation times, unit sizes, and volumes of secondary waste produced. Moreover, Sorbmatech{sup R}Cs is designed to be combined into a full and integrated solution, ranging from preliminary optimization of operating conditions through numerical dimensioning model, industrial implementation and treatment of the wastewater (through cartridge or preconditioned columns systems developed thanks to Orano's extensive expertise), to long-term stabilization of generated waste (under progress). (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2023

Social network structure and the spread of complex contagions from a population genetics perspective

Ideas, behaviors, and opinions spread through social networks. If the probability of spreading to a new individual is a non-linear function of the fraction of the individuals’ affected neighbors, such a spreading process becomes a “complex contagion”. This non-linearity does not typically appear with physically spreading infections, but instead can emerge when the concept that is spreading is subject to game theoretical considerations (e.g. for choices of strategy or behavior) or psychological effects such as social reinforcement and other forms of peer influence (e.g. for ideas, preferences, or opinions). Here we study how the stochastic dynamics of such complex contagions are affected by the underlying network structure. Motivated by simulations of complex contagions on real social networks, we present a framework for analyzing the statistics of contagions with arbitrary non-linear adoption probabilities based on the mathematical tools of population genetics. The central idea is to use an effective lower-dimensional diffusion process to approximate the statistics of the contagion. This leads to a tradeoff between the effects of ”selection” (microscopic tendencies for an idea to spread or die out), random drift, and network structure. Our framework illustrates intuitively several key properties of complex contagions: stronger community structure and network sparsity can significantly enhance the spread, while broad degree distributions dampen the effect of selection compared to random drift. Finally, we show that some structural features can exhibit critical values that demarcate regimes where global contagions become possible for networks of arbitrary size. Our results draw parallels between the competition of genes in a population and memes in a world of minds and ideas. Our tools provide insight into the spread of information, behaviors, and ideas via social influence, and highlight the role of macroscopic network structure in determining their fate.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

Mobility of tungsten clusters on tungsten surfaces

It is reported on an accelerated molecular dynamics investigation of surface transport mechanisms on W surfaces. These mechanisms likely influence the formation of nano-fuzz in fusion plasma-facing conditions. The simulations use an embedded-atom potential to investigate the diffusion mechanisms of W clusters (W n , n = 2–9) on W(1 1 0) and W(1 0 0) surfaces at 1000 K, reaching timescales beyond 10 microseconds. A number of fast moving adatom species, W n (n = 2–6), were observed. In contrast, slightly larger clusters W n (n = 7–9), especially W 8 , exhibit significantly lower diffusivities. The diffusion mechanisms of W n clusters on the W(1 1 0) surface are complex, with the most common elementary steps involving hops of monomers and dimers. Moreover, we observe tetramer hopping in the diffusion processes of W n (n = 4–7), trimer hopping in W n (n = 5, 6, 8), and pentamer hopping in W 5 on the W(1 1 0) surface. W n (n ≤ 3) and metastable W n (n > 3) clusters on the W(1 0 0) surface diffuse predominantly through monomer exchange with surface atoms. However, W clusters containing square tetramers are essentially immobile on the W(1 0 0) surface at 1000 K.

Instruments & Instrumentation↗

DOE OSTI2019

Interaction of magnesia-carbon refractory with metallic iron under flash ironmaking conditions

The interaction of a magnesia-carbon refractory with iron under flash ironmaking conditions has been investigated in this work. Oxidation of carbon from the magnesia-carbon refractory took place and the formation of magnesiowustite (Mg x Fe 1-x O) solid solution occurred as a result of the interaction between magnesia (MgO) in the refractory with iron (Fe). A kinetics model for the growth of magnesiowustite (Mg x Fe 1-x O) was developed based on the counterdiffusion of Fe 2+ and Mg 2+ cations through it. Experiments were conducted with iron powder and magnesia-carbon refractory in the temperature range 1200–1400 °C under gas atmospheres relevant to flash ironmaking and analyses of reacted samples using SEM-EDX and EPMA techniques confirmed the formation of magnesiowustite (Mg x Fe 1-x O). Using the kinetics model and the composition profiles determined with EPMA, the values of interdiffusion coefficient ( D ¯ F e - M g ), averaged over the composition range, were calculated. The activation energy ( E a ) for the solid-state diffusion process was determined to be 377 kJ/mol.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Fast Na diffusion and anharmonic phonon dynamics in superionic Na 3 PS 4

The design of new solid electrolytes (SEs) hinges on identifying and tuning relevant descriptors. Phonons describe the atomic dynamics in crystalline materials and provide a basis to encode possible minimum energy pathways for ion migration, but anharmonic effects can be large in SEs. Identifying and controlling the pertinent phonon modes coupled most strongly with ionic conductivity, and assessing the role of anharmonicity, could therefore pave the way for discovering and designing new SEs via phonon engineering. In this work, we investigate phonons in Na 3 PS 4 and their coupling to fast Na diffusion, using a combination of neutron scattering, ab initio molecular dynamics (AIMD), and extended molecular dynamics based on machine-learned potentials. We identify that anharmonic soft-modes at the Brillouin zone boundary of the anharmonically stabilized cubic phase constitute key phonon modes that control the Na diffusion process in Na 3 PS 4 . We demonstrate how these strongly anharmonic phonon modes enable Na-ions to hop along the minimum energy pathways. Further, the quasi-elastic neutron scattering (QENS) measurements, supplemented with ab initio and machine-learned molecular dynamics simulations, probe the Na diffusivity and diffusion mechanism. These results offer detailed microscopic insights into the dynamic mechanism of fast Na diffusion and provide an avenue to search for further Na solid electrolytes.

42 ENGINEERING↗