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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 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Spatial Resolution Versus Data Acquisition Efficiency in Mapping an Inhomogeneous System with Species Diffusion

Traditionally, spatially-resolved photoluminescence (PL) has been performed using a point-by-point scan mode with both excitation and detection occurring at the same spatial location. But with the availability of high quality detector arrays like CCDs, an imaging mode has become popular for performing spatially-resolved PL. By illuminating the entire area of interest and collecting the data simultaneously from all spatial locations, the measurement efficiency can be greatly improved. However, this new approach has proceeded under the implicit assumption of comparable spatial resolution. We show here that when carrier diffusion is present, the spatial resolution can actually differ substantially between the two modes, with the less efficient scan mode being far superior. We apply both techniques in investigation of defects in a GaAs epilayer – where isolated singlet and doublet dislocations can be identified. A superposition principle is developed for solving the diffusion equation to extract the intrinsic carrier diffusion length, which can be applied to a system with arbitrarily distributed defects. The understanding derived from this work is significant for a broad range of problems in physics and beyond (for instance biology) – whenever the dynamics of generation, diffusion, and annihilation of species can be probed with either measurement mode.

14 SOLAR ENERGY↗
DOE OSTI2013

Predictions of particle size and lattice diffusion pathway requirements for sodium-ion anodes using eta-Cu6Sn5 thin films as a model system

Geometrically well-defined Cu6Sn5 thin films were used as model systems to estimate the diffusion depth and diffusion pathway requirements of Li and Na ions in alloy anodes. eta-Cu6Sn5 anodes have an initial reversible capacity towards Li of 545 mAh g-1 (Li3.96Sn or 19.8 Li/Cu6Sn5) and a very low initial irreversible capacity of 1.6 Li/Cu6Sn5. In contrast, the reaction with Na is limited with a reversible capacity of 160 mAh g-1 compared to the expected 516 mAh g-1. The potential profile is analogous to that of pure Sn with an average potential of 0.3 V. X-ray diffraction and 119Sn-M ssbauer measurements show that this limited capacity is likely resulting from the limited diffusion of Na into the anode particles not the formation of a low Na-content phase. This is substantiated by the analysis of the structure of eta-Cu6Sn5 which revealed zig-zag and tunnel diffusion pathways with spherical voids with a diameter very close to that of Na+. Moreover, our results also indicate that an alloy of eta-Cu6Sn5 should have optimized particle sizes of about 10 nm in diameter to increase the Na-capacity significantly. An alternative system consisting of a mixture of Cu6Sn5 and Sn of nominal composition Cu6Sn10 has been studied as possible Na-ion anode material possessing higher storage capacity than pure Cu6Sn5. Indeed this mixture of phase delivers a larger initial reversible storage capacity up to 400 mAh g-1. Finally, we have evidenced that the presence of Cu in Cu6Sn5 and in Cu6Sn10 suppresses the anomalous electrolyte decomposition normally measured for pure Sn at 1.2 V during discharge.

119Sn M ssbauer spectroscopy↗
DOE OSTI2014

Simulations of singlet exciton diffusion in organic semiconductors: a review

Our review describes the various aspects of simulation strategies for exciton diffusion in condensed phase thin films of organic semiconductors. Several methods for calculating energy transfer rate constants are discussed along with procedures for how to account for energetic disorder. Exciton diffusion can be modelled by using kinetic Monte-Carlo methods or master equations. Recent literature on simulation efforts for estimating exciton diffusion lengths of various conjugated polymers and small molecules are introduced. Moreover, these studies are discussed in the context of the effects of morphology on exciton diffusion and the necessity of accurate treatment of disorder for comparison of simulation results with those of experiment.

14 SOLAR ENERGY↗
DOE OSTI2016

Chemical instability leads to unusual chemical-potential-independent defect formation and diffusion in perovskite solar cell material CH 3 NH 3 PbI 3

Methylammonium (MA) lead triiodide (MAPbI 3 ) has recently emerged as a promising solar cell material. But, MAPbI3 is known to have chemical instability, i.e., MAPbI3 is prone to decomposition into MAI and PbI 2 even at moderate temperatures (e.g. 330 K). Here, we show that the chemical instability, as reflected by the calculated negligible enthalpy of formation of MAPbI 3 (with respect to MAI and PbI 2 ), has an unusual and important consequence for defect properties, i.e., defect formation energies in low-carrier-density MAPbI 3 are nearly independent of the chemical potentials of constituent elements and thus can be uniquely determined. This allows straightforward calculations of defect concentrations and the activation energy of ionic conductivity (the sum of the formation energy and the diffusion barrier of the charged mobile defect) in MAPbI 3 . Furthermore, the calculated activation energy for ionic conductivity due to V$+\atop{1}$ diffusion is in excellent agreement with the experimental values, which demonstrates unambiguously that V$+\atop{1}$ is the dominant diffusing defect and is responsible for the observed ion migration and device polarization in MAPbI3 solar cells. The calculated low formation energy of a Frenkel pair (V$+\atop{1}$ -I$-\atop{i}$ and low diffusion barriers of V$+\atop{1}$ and Image I$-\atop{i}$ suggest that the iodine ion migration and the resulting device polarization may occur even in single-crystal devices and grain-boundary-passivated polycrystalline thin film devices (which were previously suggested to be free from ion-migration-induced device polarization), leading to device degradation. Moreover, the device polarization due to the Frenkel pair (which has a relatively low concentration) may take a long time to develop and thus may avoid the appearance of the current–voltage hysteresis at typical scan rates.

14 SOLAR ENERGY↗
DOE OSTI2017

Diffusive confinement of free radical intermediates in the OH radical oxidation of semisolid aerosols

Multiphase chemical reactions (gas + solid/liquid) involve a complex interplay between bulk and interface chemistry, diffusion, evaporation, and condensation. Reactions of atmospheric aerosols are an important example of this type of chemistry: the rich array of particle phase states and multiphase transformation pathways produce diverse but poorly understood interactions between chemistry and transport. Their chemistry is of intrinsic interest because of their role in controlling climate. Their characteristics also make them useful models for the study of principles of reactivity of condensed materials under confined conditions. Previously, we have reported a computational study of the oxidation chemistry of a liquid aliphatic aerosol. In this study, we extend the calculations to investigate nearly the same reactions at a semisolid gas-aerosol interface. A reaction-diffusion model for heterogeneous oxidation of triacontane by hydroxyl radicals (OH) is described, and its predictions are compared to measurements of aerosol size and composition, which evolve continuously during oxidation. Our results are also explicitly compared to those obtained for the corresponding liquid system, squalane, to pinpoint salient elements controlling reactivity. The diffusive confinement of the free radical intermediates at the interface results in enhanced importance of a few specific chemical processes such as the involvement of aldehydes in fragmentation and evaporation, and a significant role of radical-radical reactions in product formation. The simulations show that under typical laboratory conditions semisolid aerosols have highly oxidized nanometer-scale interfaces that encapsulate an unreacted core and may confer distinct optical properties and enhanced hygroscopicity. This highly oxidized layer dynamically evolves with reaction, which we propose to result in plasticization. The validated model is used to predict chemistry under atmospheric conditions, where the OH radical concentration is much lower. The oxidation reactions are more strongly influenced by diffusion in the particle, resulting in a more liquid-like character.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Hybrid DFT investigation of the energetics of Mg ion diffusion in α-MoO 3

We report that rechargeable batteries that utilize divalent Mg ions as the charge carrier species can in principle achieve substantially greater volumetric energy densities than conventional Li-ion batteries. One significant impediment to the development of commercially viable Mg-ion batteries is the slow rate of Mg ion diffusion through otherwise promising cathode materials. Accurate prediction of the activation energies associated with this diffusion process using density functional theory (DFT) is especially challenging due to self-interaction errors intrinsic to DFT that lead to over-delocalization of the d-electrons. One effective but highly computationally demanding approach to reducing self-interaction errors is the use of hybrid functionals, which incorporate a fraction of exact Hartree–Fock exchange. In this work, we assess the effects of exact exchange on computed activation energies for ion diffusion in one potential cathode material, α-MoO 3 . In contrast to previous studies that primarily utilize non-hybrid functionals, we perform nudged elastic band calculations in which the nuclear coordinates are fully converged using both hybrid functionals and k-point sampling. Additionally, it is found that while non-hybrid functionals indicate the existence of thermodynamically accessible channels for bulk Mg ion diffusion in all three dimensions, hybrid functionals predict that some of these channels are largely inaccessible under typical charge/discharge conditions. Furthermore, it is demonstrated that certain commonly used approximations for incorporating the effects of Hartree–Fock exchange are inadequate for this system, including DFT+U calculations and the use of single-point hybrid calculations using atomic positions obtained using non-hybrid functionals.

25 ENERGY STORAGE↗
DOE OSTI2019

Diffusive ferromagnetic roller gas

An ensemble of actively rotating ferromagnetic particles is used to realize an active roller gas. Here, we investigate the diffusive properties of such a gas in experiments and simulations. We reveal that ferromagnetic rollers demonstrate a normal (Fickian) diffusion with a characteristic linear growth of the mean-squared displacement, while statistics of displacements stay non-Gaussian. At short times the system has a bimodal distribution of the displacements that transitions with time to a quasi-Gaussian distribution (Gaussian core with overpopulated tails) for a range of studied particle number densities. Inert particles introduced into the active roller gas exhibit similar diffusive behavior. Here, the results provide insights into diffusive properties of active colloidal systems with activity originating from spinning degrees of freedom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Diffusion characteristics of water molecules in a lamellar structure formed by triblock copolymers

The distribution and diffusion of water molecules are playing important roles in determining self-assembly and transport properties of polymeric systems. Small-angle neutron scattering (SANS) experiments and molecular dynamics (MD) simulation have been applied to understand the distribution of water molecules and their dynamics in the lamellar membrane formed by Pluronic L62 block copolymers. Penetration of water molecules into the polyethylene oxide (PEO) layers of the membranes has been estimated using scattering length density (SLD) profiles obtained from SANS measurements, which agree well with the molecular distribution observed from MD simulations. The water diffusion coefficient at different regions of the lamellar membrane was further investigated using MD simulation. The diffusion characteristic shows a transition from normal to anomalous diffusion as the position of the water molecule changes from the bulk to PEO and to the polypropylene oxide (PPO) layer. Here we find that water molecules within the PEO or PPO layers follow subdiffusive dynamics, which can be interpreted by the model of fractional Brownian motion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Planck intermediate results. XII: Diffuse Galactic components in the Gould Belt system

We perform here an analysis of the diffuse low-frequency Galactic components in the southern part of the Gould Belt system (130° ≤ l ≤ 230° and -50° ≤ b ≤ -10°). Strong ultra-violet flux coming from the Gould Belt super-association is responsible for bright diffuse foregrounds that we observe from our position inside the system and that can help us improve our knowledge of the Galactic emission. Free-free emission and anomalous microwave emission (AME) are the dominant components at low frequencies (ν < 40 GHz), while synchrotron emission is very smooth and faint. We separated diffuse free-free emission and AME from synchrotron emission and thermal dust emission by using Planck data, complemented by ancillary data, using the correlated component analysis (CCA) component-separation method and we compared our results with the results of cross-correlation of foreground templates with the frequency maps. We estimated the electron temperature T e from Hα and free-free emission using two methods (temperature-temperature plot and cross-correlation) and obtained T e ranging from 3100 to 5200K for an effective fraction of absorbing dust along the line of sight of 30% (f d = 0.3). We estimated the frequency spectrum of the diffuse AME and recovered a peak frequency (in flux density units) of 25.5 ± 1.5 GHz. We verified the reliability of this result with realistic simulations that include biases in the spectral model for the AME and in the free-free template. By combining physical models for vibrational and rotational dust emission and adding the constraints from the thermal dust spectrum from Planck and IRAS, we are able to present a good description of the AME frequency spectrum for plausible values of the local density and radiation field.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Oxygen diffusion and reactivity at low temperature on bare amorphous olivine-type silicate

The mobility of O atoms at very low temperatures is not generally taken into account, despite O diffusion would add to a series of processes leading to the observed rich molecular diversity in space. We present a study of the mobility and reactivity of O atoms on an amorphous silicate surface. Our results are in the form of reflection absorption infrared spectroscopy and temperature-programmed desorption spectra of O{sub 2} and O{sub 3} produced via two pathways: O + O and O{sub 2} + O, investigated in a submonolayer regime and in the range of temperature between 6.5 and 30 K. All the experiments show that ozone is formed efficiently on silicate at any surface temperature between 6.5 and 30 K. The derived upper limit for the activation barriers of O + O and O{sub 2} + O reactions is ∼150 K/k{sub b}. Ozone formation at low temperatures indicates that fast diffusion of O atoms is at play even at 6.5 K. Through a series of rate equations included in our model, we also address the reaction mechanisms and show that neither the Eley–Rideal nor the hot atom mechanisms alone can explain the experimental values. The rate of diffusion of O atoms, based on modeling results, is much higher than the one generally expected, and the diffusive process proceeds via the Langmuir-Hinshelwood mechanism enhanced by tunnelling. In fact, quantum effects turn out to be a key factor that cannot be neglected in our simulations. Astrophysically, efficient O{sub 3} formation on interstellar dust grains would imply the presence of huge reservoirs of oxygen atoms. Since O{sub 3} is a reservoir of elementary oxygen, and also of OH via its hydrogenation, it could explain the observed concomitance of CO{sub 2} and H{sub 2}O in the ices.

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

Diffusive and quantum effects of water properties in different states of matter

The enthalpy, entropy, and free energy of water are important physical quantities for understanding many interesting phenomena in biological systems. However, conventional approaches require different treatments to incorporate quantum and diffusive effects of water in different states of matter. In this work, we demonstrate the use of the two-phase thermodynamic (2PT) model as a unified approach to obtain the properties of water over the whole phase region of water from short (∼20 ps) classical molecular dynamics trajectories. The 2PT model provides an effective way to separate the diffusive modes (gas-like component) from the harmonic vibrational modes (solid-like component) in the vibrational density of states (DoS). Therefore, both diffusive and quantum effect can be properly accounted for water by applying suitable statistical mechanical weighting functions to the DoS components. We applied the 2PT model to systematically examine the enthalpy, entropy, and their temperature dependence of five commonly used rigid water models. The 2PT results are found to be consistent with those obtained from more sophisticated calculations. While the thermodynamic properties determined from different water models are largely similar, the phase boundary determined from the equality of free energy is very sensitive to the small inaccuracy in the values of enthalpy and absolute entropy. The enthalpy, entropy, and diffusivity of water are strongly interrelated, which challenge further improvement of rigid water model via parameter fitting. Our results show that the 2PT is an efficient method for studying the properties of water under various chemical and biological environments.

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

A comparison of molecular dynamics and diffuse interface model predictions of Lennard-Jones fluid evaporation

The unsteady evaporation of a thin planar liquid film is studied by molecular dynamics simulations of Lennard-Jones fluid. The obtained results are compared with the predictions of a diffuse interface model in which capillary Korteweg contributions are added to hydrodynamic equations, in order to obtain a unified description of the liquid bulk, liquid-vapor interface and vapor region. Particular care has been taken in constructing a diffuse interface model matching the thermodynamic and transport properties of the Lennard-Jones fluid. The comparison of diffuse interface model and molecular dynamics results shows that, although good agreement is obtained in equilibrium conditions, remarkable deviations of diffuse interface model predictions from the reference molecular dynamics results are observed in the simulation of liquid film evaporation. It is also observed that molecular dynamics results are in good agreement with preliminary results obtained from a composite model which describes the liquid film by a standard hydrodynamic model and the vapor by the Boltzmann equation. The two mathematical model models are connected by kinetic boundary conditions assuming unit evaporation coefficient.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

CH{sup +} and SH{sup +} in the diffuse interstellar medium: Tracers of turbulent dissipation

Absorption spectroscopy performed with Herschel/HIFI against the dust continuum emission of bright galactic star-forming regions has allowed the detection of the ground-state transitions of several hydride cations, CH{sup +}, OH{sup +}, H{sub 2}O{sup +}, and SH{sup +} in the intervening diffuse medium. These hydrides, that need H{sub 2} to form but are also destroyed by H{sub 2}, appear to be most sensitive tracers of a poorly known component of the interstellar medium (ISM): molecular gas weakly shielded from UV radiation. Among them, because their formation routes are so highly endoenergic, the CH{sup +} and SH{sup +} cations are proposed to be specific tracers of turbulent dissipation occurring in diffuse gas. Their elusive origin in the diffuse ISM is therefore much more than a chemical riddle: it is rooted in the physics of the diffuse ISM, its turbulent dissipation rate and connects with the far broader issue of galaxy evolution. The Herschel/HIFI observations of CH{sup +} and SH{sup +} are compared with the predictions of chemical models that include the non-equilibrium effects of turbulent dissipation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Passivating boron silicate glasses for co-diffused high-efficiency n-type silicon solar cell application

Doping layers commonly have but one function: supplying the dopants to form a doped region within a substrate. This work presents B doping layers/stacks, which at the same time supply dopant atoms, passivate the B-doped crystalline Si surface sufficiently well (j{sub 0E} < 50 fA/cm{sup 2}), and show optical properties suitable for anti-reflective coating. Furthermore, these boron silicate glasses can act as a barrier against parasitic P in-diffusion during a co-diffusion step. The boron emitters diffused from the inductively coupled plasma plasma-enhanced chemical vapor-deposited B containing SiO{sub x} layers are investigated and optimized concerning passivation quality and contact properties for high-efficiency n-type solar Si cell designs. It is shown that even 10 nm thin SiO{sub x}:B films already allow for suitable emitter sheet resistance for screen-printed contacts. Furthermore, SiO{sub x}:B layers presented here allow for iV{sub OC} values of 675 mV and contact resistivity of 1 mΩcm{sup 2} for commercial Ag instead of Ag/Al pastes on the diffused boron emitter passivated with the SiO{sub x}:B layer supporting the contact formation. All of these properties can be achieved within one single B doping layer/stack.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

First-principles study of hydrogen-enhanced phosphorus diffusion in silicon

We present a first-principles study on the interstitial-mediated diffusion process of neutral phosphorus (P) atoms in a silicon crystal with the presence of mono-atomic hydrogen (H). By relaxing initial Si structures containing a P atom and an H atom, we derived four low-energy P-H-Si defect complexes whose formation energies are significantly lower than those of P-Si defect complexes. These four defect complexes are classified into two groups. In group A, an H atom is located near a Si atom, whereas in group B, an H atom is close to a P atom. We found that the H atom pairs with P or Si atom and changes the nature bonding between P and Si atoms from out-of-phase conjugation to in-phase conjugation. This fact results in the lower formation energies compare to the cases without H atom. For the migration of defect complexes, we have found that P-H-Si defect complexes can migrate with low barrier energies if an H atom sticks to either P or Si atom. Group B complexes can migrate from one lattice site to another with an H atom staying close to a P atom. Group A complexes cannot migrate from one lattice site to another without a transfer of an H atom from one Si atom to another Si atom. A change in the structure of defect complexes between groups A and B during the migration results in a transfer of an H atom between P and Si atoms. The results for diffusion of group B complexes show that the presence of mono-atomic H significantly reduces the activation energy of P diffusion in a Si crystal, which is considered as a summation of formation energy and migration barrier energy, leading to the enhancement of diffusion of P atoms at low temperatures, which has been suggested by recent experimental studies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Diffusion mechanisms in Li{sub 0.5}CoO{sub 2}—A computational study

An atomistic study of the order-effect occurring in Li{sub x}CoO{sub 2} at x = 0.5 is presented, and an explanation for the experimentally observed dip in the Li diffusivity is proposed. Configurations where a single half-filled Li-layer arranged in either a linear or a zig-zag pattern are simulated. It is found that the lowest energy phase is the zig-zag pattern rather than the linear arrangement that is currently assumed to be of lowest energy. Atomic interactions are modeled at the density-functional theory level of accuracy, and energy barriers for Li-ion diffusion are determined from searches for first order saddle points on the resulting potential energy surface. The determined saddle points reveal that the barriers for diffusion parallel and perpendicular to the zig-zag phase differ significantly and explain the observed dip in diffusivity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Asymptotic neutron scattering laws for anomalously diffusing quantum particles

The paper deals with a model-free approach to the analysis of quasielastic neutron scattering intensities from anomalously diffusing quantum particles. All quantities are inferred from the asymptotic form of their time-dependent mean square displacements which grow ∝t{sup α}, with 0 ≤ α < 2. Confined diffusion (α = 0) is here explicitly included. We discuss in particular the intermediate scattering function for long times and the Fourier spectrum of the velocity autocorrelation function for small frequencies. Quantum effects enter in both cases through the general symmetry properties of quantum time correlation functions. It is shown that the fractional diffusion constant can be expressed by a Green-Kubo type relation involving the real part of the velocity autocorrelation function. The theory is exact in the diffusive regime and at moderate momentum transfers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Communication: Diverse nanoscale cluster dynamics: Diffusion of 2D epitaxial clusters

The dynamics of nanoscale clusters can be distinct from macroscale behavior described by continuum formalisms. For diffusion of 2D clusters of N atoms in homoepitaxial systems mediated by edge atom hopping, macroscale theory predicts simple monotonic size scaling of the diffusion coefficient, D N ~ N –β , with β = 3/2. However, modeling for nanoclusters on metal(100) surfaces reveals that slow nucleation-mediated diffusion displaying weak size scaling β < 1 occurs for “perfect” sizes N p = L 2 and L(L+1) for integer L = 3,4,… (with unique square or near-square ground state shapes), and also for N p +3, N p +4,…. In contrast, fast facile nucleation-free diffusion displaying strong size scaling β ≈ 2.5 occurs for sizes N p +1 and N p +2. D N versus N oscillates strongly between the slowest branch (for N p +3) and the fastest branch (for N p +1). All branches merge for N = O(10 2 ), but macroscale behavior is only achieved for much larger N = O(10 3 ). Here, this analysis reveals the unprecedented diversity of behavior on the nanoscale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗