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DOE OSTI2023

Topology driven and soft phonon mode enabled Na-ion diffusion in quaternary chalcogenides, Na 3 ZnGaX 4 (X = S, and Se)

The compounds Na 3 ZnGaX 4 (X = S, Se) are potential solid electrolyte materials in sodium-based batteries, which have certain advantages over oxide materials and have shown significant ionic conductivity at ambient temperature. In this paper, we bring out atomic-level features of the diffusion process in these new materials using the microscopic techniques of inelastic neutron scattering (INS), quasielastic neutron scattering (QENS), and ab initio molecular dynamics (AIMD) simulations. The insights obtained from these techniques are unique and not available from other macroscopic experiments. Neutron scattering experiments have been performed at temperatures from 100 to 700 K. The simulations have been carried out up to 900 K. We have calculated the phonon spectra and the space–time correlation functions and found good agreement with the results of the neutron scattering experiments. The simulations enable detailed analysis of the atomic-site dependent dynamical information. We observe low-energy phonon modes of ~6 meV involving the vibrations of certain Na atoms in the lattice. This reveals that the Na at 32g Wyckoff sites (Na2) has sufficiently shallow potential among the two available crystallographic sites. This shallow potential facilitates diffusion. Furthermore, the specific structural topology of the network of interconnected zig-zag chains of the Na2 atomic sites provides the low-barrier energy pathways for diffusion. A small fraction of vacancy defects appears essential for diffusion. We further observe that the Na2 atoms undergo jump-like diffusion to the vacant next or the 2nd next neighbour sites at ~4 Å. While the QENS experiments reveal the jump-like diffusion and its time scale, detailed analysis of the AIMD simulations shows that the jumps appear mostly along zig-zag chains of the Na2 sites in the tetragonal ab-plane, as well as between the chains along the c-axis. In conclusion, the net diffusion is essentially 3-dimensional, with little anisotropy despite the anisotropy of the tetragonal crystal structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Detecting Thermal Cloaks via Transient Effects

Recent research on the development of a thermal cloak has concentrated on engineering an inhomogeneous thermal conductivity and an approximate, homogeneous volumetric heat capacity. While the perfect cloak of inhomogeneous κ and inhomogeneous ρc p is known to be exact (no signals scattering and only mean values penetrating to the cloak’s interior), the sensitivity of diffusive cloaks to defects and approximations has not been analyzed. We analytically demonstrate that these approximate cloaks are detectable. Although they work as perfect cloaks in the steady-state, their transient (time-dependent) response is imperfect and a small amount of heat is scattered. This is sufficient to determine the presence of a cloak and any heat source it contains, but the material composition hidden within the cloak is not detectable in practice. To demonstrate the feasibility of this technique, we constructed a cloak with similar approximation and directly detected its presence using these transient temperature deviations outside the cloak. Due to limitations in the range of experimentally accessible volumetric specific heats, our detection scheme should allow us to find any realizable cloak, assuming a sufficiently large temperature difference.

Science & Technology - Other Topics↗

DOE OSTI2017

A Volcanic Hydrogen Habitable Zone

The classical habitable zone (HZ) is the circular region around a star in which liquid water could exist on the surface of a rocky planet. The outer edge of the traditional N{sub 2}–CO{sub 2}–H{sub 2}O HZ extends out to nearly ∼1.7 au in our solar system, beyond which condensation and scattering by CO{sub 2} outstrips its greenhouse capacity. Here, we show that volcanic outgassing of atmospheric H{sub 2} can extend the outer edge of the HZ to ∼2.4 au in our solar system. This wider volcanic-hydrogen HZ (N{sub 2}–CO{sub 2}–H{sub 2}O–H{sub 2}) can be sustained as long as volcanic H{sub 2} output offsets its escape from the top of the atmosphere. We use a single-column radiative-convective climate model to compute the HZ limits of this volcanic hydrogen HZ for hydrogen concentrations between 1% and 50%, assuming diffusion-limited atmospheric escape. At a hydrogen concentration of 50%, the effective stellar flux required to support the outer edge decreases by ∼35%–60% for M–A stars. The corresponding orbital distances increase by ∼30%–60%. The inner edge of this HZ only moves out ∼0.1%–4% relative to the classical HZ because H{sub 2} warming is reduced in dense H{sub 2}O atmospheres. The atmospheric scale heights of such volcanic H{sub 2} atmospheres near the outer edge of the HZ also increase, facilitating remote detection of atmospheric signatures.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Phonon diffraction and dimensionality crossover in phonon-interface scattering

Abstract Thermal resistance at interfaces and grain boundaries is important in a range of fields from microelectronics to energy materials. Standard models treat interfaces as structureless even though at the nanoscale they are often better described as arrays of linear defects. Here, we examine several characteristics of heat transport that arise when considering such a structure at the interface. When heat carrying phonons scatter off linear defect arrays, diffraction of phonons occurs. Furthermore, a dimensionality crossover is observed in diffusive transport. Phonons transition from seeing a structureless planar defect when their wavelength is longer than the defect spacing, $$\lambda \gtrsim D$$ λ ≳ D , to seeing the interface as a collection of independently scattering linear defects when $$\lambda \lesssim D$$ λ ≲ D . By applying this theory to grain boundary strain-field scattering, we show that this dimensionality crossover can explain the frequency dependence of grain boundary scattering and transmissivity, which results in the T 2 temperature dependence observed in the low- T thermal conductivity of poly/nanocrystalline materials.

Hanus, Riley↗

DOE OSTI2017

Scatter broadening of pulsars and implications on the interstellar medium turbulence

Observations reveal a uniform Kolmogorov turbulence throughout the diffuse ionized interstellar medium (ISM) and supersonic turbulence preferentially located in the Galactic plane. Correspondingly, we consider the Galactic distribution of electron density fluctuations consisting of not only a Kolmogorov density spectrum but also a short-wave-dominated density spectrum with the density structure formed at small scales due to shocks. The resulting dependence of the scatter broadening time on the dispersion measure (DM) naturally interprets the existing observational data for both low- and high-DM pulsars. According to the criteria that we derive for a quantitative determination of scattering regimes over wide ranges of DMs and frequencies ν, we find that the pulsars with low DMs are primarily scattered by the Kolmogorov turbulence, while those at low Galactic latitudes with high DMs undergo more enhanced scattering dominated by the supersonic turbulence, where the corresponding density spectrum has a spectral index of ≈2.6. Furthermore, by considering a volume filling factor of the density structures with the dependence on ν as ∝ν{sup 1.4} in the supersonic turbulence, our model can also explain the observed shallower ν scaling of the scattering time than the Kolmogorov scaling for the pulsars with relatively large DMs. The comparison between our analytical results and the scattering measurements of pulsars in turn makes a useful probe of the properties of the large-scale ISM turbulence, e.g., an injection scale of ∼100 pc, and also characteristics of small-scale density structures.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Diffuse auroral precipitation driven by lower-band chorus second harmonics

Diffuse aurora at the Earth’s high latitude regions is mainly caused by the low-energy (0.1–30 keV) electron precipitation which carries the major energy flux into the nightside upper atmosphere. Previous studies have demonstrated that combined scattering by the upper- and lower- band chorus waves acts as the dominant cause of diffuse auroral precipitation, but that is not necessarily the case as these two types of waves do not always occur simultaneously, with the lower-band more often. Here we report that the lower-band chorus satisfying the preferred condition can generate their second harmonics so as to trigger the diffuse auroral electron precipitation. We find that the lower-band chorus alone can only cause the precipitation of electrons greater than 4 keV, while the self-consistently generated second harmonic is weak but still able to result in the electron precipitation below 4 keV. The combined effect of those modes results in the observed pancake electron distributions and the diffuse aurora. Our results clearly demonstrate an alternative but universal mechanism of chorus-driven diffuse aurora in the Earth, which may also apply to the auroral formation in other planetary magnetospheres.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Anharmonic lattice dynamics and superionic transition in AgCrSe 2

Intrinsically low lattice thermal conductivity ( κ l a t ) in superionic conductors is of great interest for energy conversion applications in thermoelectrics. Yet, the complex atomic dynamics leading to superionicity and ultralow thermal conductivity remain poorly understood. Here, we report a comprehensive study of the lattice dynamics and superionic diffusion in A g C r S e 2 from energy- and momentum-resolved neutron and X-ray scattering techniques, combined with first-principles calculations. Our results settle unresolved questions about the lattice dynamics and thermal conduction mechanism in A g C r S e 2 . We find that the heat-carrying long-wavelength transverse acoustic (TA) phonons coexist with the ultrafast diffusion of Ag ions in the superionic phase, while the short-wavelength nondispersive TA phonons break down. Strong scattering of phonon quasiparticles by anharmonicity and Ag disorder are the origin of intrinsically low κ l a t . The breakdown of short-wavelength TA phonons is directly related to the Ag diffusion, with the vibrational spectral weight associated to Ag oscillations evolving into stochastic decaying fluctuations. Furthermore, the origin of fast ionic diffusion is shown to arise from extended flat basins in the energy landscape and collective hopping behavior facilitated by strong repulsion between Ag ions. These results provide fundamental insights into the complex atomic dynamics of superionic conductors.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Bidirectional reflection of semitransparent polytetrafluoroethylene (PTFE) sheets on a silver film

In our recent work, record-high solar reflectance (exceeding 99%) has been demonstrated by placing a layer of highly scattering, semitransparent polytetrafluoroethylene (PTFE) sheet on top of a silver film. This can significantly improve the performance of daytime radiative cooling system. Although a PTFE slab of 10-mm thick acts as an excellent diffuse reflector, it is unclear how this dual-layer structure made of a thin PTFE on a mirror-like reflector will alter the bidirectional reflection. Here, we report measurements of the bidirectional reflectance distribution function (BRDF) of the dual-layer structure using a laser scatterometer at the wavelength of 635 nm. Measurements of the BRDF and the bidirectional transmittance distribution function (BTDF) of free-standing PTFE sheets are also performed. The measured BRDF for a PTFE sheet as thin as 236 μm on Ag is essentially diffuse except at large incidence angles. A Monte Carlo ray-tracing method incorporating both surface scattering and volumetric scattering is developed to theoretically model the BRDF in order to elucidate the underlying mechanisms. Finally, the numerical model captures the main features and can be used to study the bidirectional properties for PTFE sheets thinner than what is experimentally available.

42 ENGINEERING↗

DOE OSTI2014

Facile Directed Assembly of Hollow Polymer Nanocapsules within Spontaneously Formed Catanionic Surfactant Vesicles

Surfactant vesicles containing monomers in the interior of the bilayer were used to template hollow polymer nanocapsules. This study investigated the formation of surfactant/monomer assemblies by two loading methods, concurrent loading and diffusion loading. The assembly process and the resulting aggregates were investigated with dynamic light scattering, small angle neutron scattering, and small-angle X-ray scattering. Acrylic monomers formed vesicles with a mixture of cationic and anionic surfactants in a broad range of surfactant ratios. Regions with predominant formation of vesicles were broader for compositions containing acrylic monomers compared with blank surfactants. This observation supports the stabilization of the vesicular structure by acrylic monomers. Diffusion loading produced monomer-loaded vesicles unless vesicles were composed from surfactants at the ratios close to the boundary of a vesicular phase region on a phase diagram. Both concurrent-loaded and diffusion-loaded surfactant/monomer vesicles produced hollow polymer nanocapsules upon the polymerization of monomers in the bilayer followed by removal of surfactant scaffolds.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2020

Modeling the dynamics of phospholipids in the fluid phase of liposomes

Here, we present the derivation of a new model to describe neutron spin echo spectroscopy and quasi-elastic neutron scattering data on liposomes. We compare the new model with existing approaches and benchmark it with experimental data. The analysis indicates the importance of including all major contributions in the modeling of the intermediate scattering function. Simultaneous analysis of the experimental data on lipids with full contrast and tail contrast matched samples reveals highly confined lipid tail motion. A comparison of their dynamics demonstrates the statistical independence of tail-motion and height–height correlation of the membrane. A more detailed analysis indicates that the lipid tail relaxation is confined to a potential with cylindrical symmetry, in addition to the undulation and diffusive motion of the liposome. Despite substantial differences in the chemistry of the fatty acid tails, the observation indicates a universal behavior. The analysis of partially deuterated systems confirms the strong contribution of the lipid tail to the intermediate scattering function. Within the time range from 5 to 100 ns, the intermediate scattering function can be described by the height–height correlation function. The existence of the fast-localized tail motion and the contribution of slow translational diffusion of liposomes determine the intermediate scattering function for t < 5 ns and t > 100 ns, respectively. Taking into account the limited time window lowers the bending moduli by a factor of 1.3 (DOPC) to 2 (DMPC) compared to the full range.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Distortions in IR Spectra Related to Registration Conditions: II. The Influence of Scattering

We consider distortions of the shapes of absorption bands of strongly scattering samples in the spectra of molecules adsorbed on the surface of dispersed solids. We show that the influence of the scattering on IR spectra of dispersed samples is not reduced merely to a weakening of the intensity of the transmitted light, but, rather, the scattering affects the contour of a spectral band due to changes in the refractive index of the substance in the range of the absorption band. Using carbon dioxide adsorbed on a NaX zeolite as an example, we demonstrate two methods for taking into account the contribution of the scattering to the spectra of surface compounds: the registration of the “diffuse-transmission” spectrum and placing a sample into an immersion liquid, for which liquid oxygen is used. The obtained spectra indicate that, if the zeolite is saturated with the adsorbate, the band of the antisymmetric stretching vibration of CO{sub 2} molecules broadens and reveals a complex structure as a result of the resonant dipole–dipole interaction between adsorbed molecules.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Dynamics of water confined in lyotropic liquid crystals: Molecular dynamics simulations of the dynamic structure factor

The properties of water under confinement are of practical and fundamental interest. Here in this work we study the properties of water in the self-assembled lyotropic phases of gemini surfactants with a focus on testing the standard analysis of quasi-elastic neutron scattering (QENS) experiments. In QENS experiments the dynamic structure factor is measured and fit to models to extract the translational diffusion constant, D T , and rotational relaxation time, τ R . We test this procedure by using simulation results for the dynamic structure factor, extracting the dynamic parameters from the fit as is typically done in experiments, and comparing the values to those directly measured in the simulations. We find that the decoupling approximation, where the intermediate scattering function is assumed to be a product of translational and rotational contributions, is quite accurate. The jump-diffusion and isotropic rotation models, however, are not accurate when the degree of confinement is high. In particular, the exponential approximations for the intermediate scattering function fail for highly confined water and the values of D T and τ R can differ from the measured value by as much as a factor of two. Other models have more fit parameters, however, and with the range of energies and wave-vectors accessible to QENS, the typical analysis appears to be the best choice. In the most confined lamellar phase, the dynamics are sufficiently slow that QENS does not access a large enough time scale and neutron spin echo measurements would be a valuable technique in addition to QENS.

36 MATERIALS SCIENCE↗

DOE OSTI2012

MAGNETIC VARIANCES AND PITCH-ANGLE SCATTERING TIMES UPSTREAM OF INTERPLANETARY SHOCKS

Recent observations of power-law time profiles of energetic particles accelerated at interplanetary shocks have shown the possibility of anomalous, superdiffusive transport for energetic particles throughout the heliosphere. Those findings call for an accurate investigation of the magnetic field fluctuation properties at the resonance frequencies upstream of the shock's fronts. Normalized magnetic field variances, indeed, play a crucial role in the determination of the pitch-angle scattering times and then of the transport regime. The present analysis investigates the time behavior of the normalized variances of the magnetic field fluctuations, measured by the Ulysses spacecraft upstream of corotating interaction region (CIR) shocks, for those events which exhibit superdiffusion for energetic electrons. We find a quasi-constant value for the normalized magnetic field variances from about 10 hr to 100 hr from the shock front. This rules out the presence of a varying diffusion coefficient and confirms the possibility of superdiffusion for energetic electrons. A statistical analysis of the scattering times obtained from the magnetic fluctuations upstream of the CIR events has also been performed; the resulting power-law distributions of scattering times imply long range correlations and weak pitch-angle scattering, and the power-law slopes are in qualitative agreement with superdiffusive processes described by a Levy random walk.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2012

Revised methods for few-group cross sections generation in the Serpent Monte Carlo code

This paper presents new calculation methods, recently implemented in the Serpent Monte Carlo code, and related to the production of homogenized few-group constants for deterministic 3D core analysis. The new methods fall under three topics: 1) Improved treatment of neutron-multiplying scattering reactions, 2) Group constant generation in reflectors and other non-fissile regions and 3) Homogenization in leakage-corrected criticality spectrum. The methodology is demonstrated by a numerical example, comparing a deterministic nodal diffusion calculation using Serpent-generated cross sections to a reference full-core Monte Carlo simulation. It is concluded that the new methodology improves the results of the deterministic calculation, and paves the way for Monte Carlo based group constant generation. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2026

Surface Reordering During Layer‐by‐Layer Growth on SrTiO 3

With the development of layer‐by‐layer growth techniques such as molecular beam epitaxy (MBE), it is now possible to construct materials with atomic‐level precision, with the layer sequence primarily determined by the growth recipe. However, materials can still restructure in the high‐temperature growth environment with surface thermodynamics strongly influencing growth behavior. Here, we demonstrate that growth on ${\rm SrTiO}_{3}$ (001), the principal platform for oxide electronics, does not occur in a layer‐by‐layer fashion but follows a more complex process in which a ${\rm TiO}_{2}$ plane continually diffuses toward the growth surface. Employing in situ synchrotron X‐ray scattering combined with ab initio thermodynamic calculations, we discover the existence of a stable ${\rm TiO}_{2}$ double‐layer structure on the pristine substrate and the occurrence of dynamic layer rearrangement during homoepitaxial growth by oxide MBE. Our findings suggest that the current methods used to precisely control ${\rm SrTiO}_{3}$ surfaces are limited, as well as our ability to dictate the composition of ultrathin films, resulting in important ramifications regarding the surface reactivity of perovskite materials grown on ${\rm SrTiO}_{3}$.

Coherent Bragg Rod Analysis↗

DOE OSTI2018

Influence of molecular shape on self-diffusion under severe confinement: A molecular dynamics study

In this study, we have investigated the effect of molecular shape and charge asymmetry on the translation dynamics of confined hydrocarbon molecules having different shapes but similar kinetic diameters, inside ZSM-5 pores using molecular dynamics simulations. The mean square displacement of propane, acetonitrile, acetaldehyde, and acetone in ZSM-5 exhibit two different regimes – ballistic and diffusive/sub-diffusive. All the molecules except propane exhibit sub-diffusive motion at time scales greater than 1 ps. The intermediate scattering functions reveal that there is a considerable rotational-translational coupling in the motion of all the molecules, due to the strong geometrical restriction imposed by ZSM-5. Overall the difference in shape and asymmetry in charge imposes severe restriction inside the ZSM-5 channels for all the molecules to different extents. Additionally, the behavior of molecules confined in ZSM-5 in the present study, quantified wherever possible, is compared to their behavior in bulk or in other porous media reported in literature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Monophasic zircon-type tetragonal Eu{sub 1−x}Bi{sub x}VO{sub 4} solid-solution: synthesis, characterization, and optical properties

Highlights: • Complete Eu{sub 1−x}Bi{sub x}VO{sub 4} with zircon-type structure was successfully synthesized. • The band gap of the samples could be adjusted and controlled by bismuth content. • Eu{sub 1−x}Bi{sub x}VO{sub 4} show strong red emission under both near UV and visible-light excitation. - Abstract: By combining the methods of co-precipitation and hydrothermal synthesis methods, the complete solid-solution of Eu{sub 1−x}Bi{sub x}VO{sub 4} with monophasic zircon-type structure was successfully synthesized. The zircon-type structure was determined by X-ray diffractometer and Raman scattering, and the optical properties were characterized by ultraviolet-visible diffuse reflectance and photoluminescence spectrophotometer. The results indicate that the band gap of Eu{sub 1−x}Bi{sub x}VO{sub 4} could be adjusted and controlled by bismuth content in the range of x = 0–0.9. Meanwhile, the Eu{sub 1−x}Bi{sub x}VO{sub 4} solid-solution phosphors show strong red light emission was shown in 619 nm under both near UV-light and visible-light excitation. Notably, the emission intensity of Eu{sub 1−x}Bi{sub x}VO{sub 4} (x = 0.4) is the strongest in all samples.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Facile synthesis of epoxide-co-propylene sulphide polymers with compositional and architectural control

Here, we present a facile method to produce propylene sulphide (PS) homopolymers up to 100 kg mol -1 and PS-epoxide statistical, block, and ABA copolymers using inexpensive and versatile thio-aluminium (SAl) based initiators. Homopolymerizations of PS with SAl initiators are living and controlled, with number averaged molecular weights ($\bar M$ n ) up to 100 kg mol -1 while maintaining narrow polydispersity (Ð < 1.4). Statistical and block copolymers of PS and epichlorohydrin (ECH) or propylene oxide (PO) are synthesized and characterized by size-exclusion chromatography (SEC), differential scanning calorimetry (DSC), 1 H and 13 C NMR spectroscopy, diffusion ordered spectroscopy (DOSY), and small-angle X-ray scattering (SAXS). This work represents the first statistical copolymerization of PS and epoxides with similar reactivity ratios, allowing fine control over composition. Block-copolymers of PS and epoxides are synthesized by sequential addition, without intermediate preparative steps. Polymer architecture is controlled through modification of the initiator; we synthesized a di-functional (d-H) SAl initiator to produce ABA tri-block-copolymers. Finally, poly(ethylene glycol) (PEG) was used as a macroinitiator to create PEG-b-PPS block copolymers and characterized by 1 H, 13 C NMR spectroscopy, DOSY, DSC, and SEC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗