Search NASA⌕ Search

SEARCH · Search NASA

Results for “Jump Process”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Length Scale of Leidenfrost Ratchet Switches Droplet Directionality

Arrays of tilted pillars with characteristic heights spanning from hundreds of nanometers to tens of micrometers were created using wafer level processing and used as Leidenfrost ratchets to control droplet directionality. Dynamic Leidenfrost droplets on the ratchets with nanoscale features were found to move in the direction of the pillar tilt while the opposite directionality was observed on the microscale ratchets. This remarkable switch in the droplet directionality can be explained by varying contributions from the two distinct mechanisms controlling droplet motion on Leidenfrost ratchets with nanoscale and microscale features. In particular, asymmetric wettability of dynamic Leidenfrost droplets upon initial impact appears to be the dominant mechanism determining their directionality on tilted nanoscale pillar arrays. By contrast, asymmetric wetting does not provide a strong enough driving force compared to the forces induced by asymmetric vapour flow on arrays of much taller tilted microscale pillars. Furthermore, asymmetric wetting plays a role only in the dynamic Leidenfrost regime, for instance when droplets repeatedly jump after their initial impact. The point of crossover between the two mechanisms coincides with the pillar heights comparable to the values of the thinnest vapor layers still capable of cushioning Leidenfrost droplets upon their initial impact. The proposed model of the length scale dependent interplay between the two mechanisms points to the previously unexplored ability to bias movement of dynamic Leidenfrost droplets and even switch their directionality.

Agapov, Rebecca L↗
DOE OSTI2020

New self-consistent homogenization for thermo-elastic polycrystals with imperfect interfaces

Here we present a new thermo-elastic self-consistent formulation to calculate the thermo-mechanical response of polycrystalline aggregates with imperfect interfaces. The new model is based on an improved treatment of the effect of imperfect interfaces on the micromechanical response of the grains compared to pre-existing models. New expressions/algorithms are derived for the effective elastic and thermal properties, localization relations, and calculation of intragranular field fluctuations. In addition, derivation of a novel integral equation for the strain field in a heterogeneous elastic medium subjected to arbitrary thermal strain field and displacement jumps is presented. The new model is applied to study the effective thermo-elastic properties and average field fluctuations as a function of the interface properties for imperfectly-bonded triaminotrinitrobenzene (TATB) polycrystalline granular aggregates. The proposed formulation is general in the sense that it can be extended to other material systems and deformation regimes that require a proper consideration of the effect of imperfect interface properties on the material's thermo-mechanical response.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Direct writing of PVBVA/Ti 3 C 2 T x (MXene) triboelectric nanogenerators for energy harvesting and sensing applications

Triboelectric nanogenerators (TENGs) have gained recognition for their potential to convert mechanical energy into electrical energy, making them attractive for applications in healthcare, robotics, and human-device interfaces. However, many TENG devices rely on fluorinated polymers for high charge generation and involve complex fabrication processes, which limit their practicality and environmental sustainability. Here, we developed an eco-friendly composite of poly (vinyl butyral-co-vinyl alcohol-co-vinyl acetate) (PVBVA) and Ti 3 C 2 T x MXene for extrusion printing onto aluminum foil substrates, enabling the additive manufacturing of TENGs. Experimental results indicate that integrating 5.5 mg mL -1 of MXene (P-MX 5.5) into PVBVA resulted in a power density of 760 mW·m -2 , with simultaneous improvements in open-circuit voltage (129 %) and short-circuit current (250 %), demonstrating enhanced charge transfer efficiency. Beyond aluminum foil-based devices, we further explored the fully printed P-MX 5.5 TENG by utilizing silver ink electrodes, eliminating the need for aluminum foil. This fully printed, flexible TENG was successfully used for real-time human motion sensing, demonstrating its ability to detect activities such as walking, running, knee bending, and jumping. Collectively, our additively manufactured and sustainable PVBVA-MXene TENG composites, including both aluminum-based and fully printed versions, show promise for future energy harvesters, sensors, wearable electronics, healthcare, and robotic applications.

Additive manufacturing↗
DOE OSTI2014

Jumping-droplet electrostatic energy harvesting

Micro- and nanoscale wetting phenomena have been an active area of research due to its potential for improving engineered system performance involving phase change. With the recent advancements in micro/nanofabrication techniques, structured surfaces can now be designed to allow condensing coalesced droplets to spontaneously jump off the surface due to the conversion of excess surface energy into kinetic energy. In addition to being removed at micrometric length scales (~10 μm), jumping water droplets also attain a positive electrostatic charge (~10–100 fC) from the hydrophobic coating/condensate interaction. In this work, we take advantage of this droplet charging to demonstrate jumping-droplet electrostatic energy harvesting. The charged droplets jump between superhydrophobic copper oxide and hydrophilic copper surfaces to create an electrostatic potential and generate power during formation of atmospheric dew. We demonstrated power densities of ~15 pW/cm 2 , which, in the near term, can be improved to ~1 $μ$W/cm 2 . This work demonstrates a surface engineered platform that promises to be low cost and scalable for atmospheric energy harvesting and electric power generation.

42 ENGINEERING↗
DOE OSTI2014

Disk-loss and disk-renewal phases in classical Be stars. II. Contrasting with stable and variable disks

Recent observational and theoretical studies of classical Be stars have established the utility of polarization color diagrams (PCDs) in helping to constrain the time-dependent mass decretion rates of these systems. We expand on our pilot observational study of this phenomenon, and report the detailed analysis of a long-term (1989-2004) spectropolarimetric survey of nine additional classical Be stars, including systems exhibiting evidence of partial disk-loss/disk-growth episodes as well as systems exhibiting long-term stable disks. After carefully characterizing and removing the interstellar polarization along the line of sight to each of these targets, we analyze their intrinsic polarization behavior. We find that many steady-state Be disks pause at the top of the PCD, as predicted by theory. We also observe sharp declines in the Balmer jump polarization for later spectral type, near edge-on steady-state disks, again as recently predicted by theory, likely caused when the base density of the disk is very high, and the outer region of the edge-on disk starts to self absorb a significant number of Balmer jump photons. The intrinsic V-band polarization and polarization position angle of γ Cas exhibits variations that seem to phase with the orbital period of a known one-armed density structure in this disk, similar to the theoretical predictions of Halonen and Jones. We also observe stochastic jumps in the intrinsic polarization across the Balmer jump of several known Be+sdO systems, and speculate that the thermal inflation of part of the outer region of these disks could be responsible for producing this observational phenomenon. Finally, we estimate the base densities of this sample of stars to be between ≈8 × 10{sup –11} and ≈4 × 10{sup –12} g cm{sup –3} during quasi steady state periods given there maximum observed polarization.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Stochastic resonance in a generalized Von Foerster population growth model

The stochastic dynamics of a population growth model, similar to the Von Foerster model for human population, is studied. The influence of fluctuating environment on the carrying capacity is modeled as a multiplicative dichotomous noise. It is established that an interplay between nonlinearity and environmental fluctuations can cause single unidirectional discontinuous transitions of the mean population size versus the noise amplitude, i.e., an increase of noise amplitude can induce a jump from a state with a moderate number of individuals to that with a very large number, while by decreasing the noise amplitude an opposite transition cannot be effected. An analytical expression of the mean escape time for such transitions is found. Particularly, it is shown that the mean transition time exhibits a strong minimum at intermediate values of noise correlation time, i.e., the phenomenon of stochastic resonance occurs. Applications of the results in ecology are also discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

H{sub ∞} memory feedback control for uncertain singular Markov jump systems with time-varying delay and input saturation

This paper concerns with the H{sub ∞} robust exponential stability and memory state feedback stabilization of singular Markov jump systems with time-delay and input saturation. Linear matrix inequality conditions are given to guarantee regularity, impulse-freeness and exponential stability for the singular Markov jump system. Moreover, sufficient conditions are presented to ensure the H{sub ∞} disturbance attenuation level, and the design method of memory feedback controller is developed by solving linear matrix inequalities optimization problem without any decompositions of system matrices and equivalent transformation. Furthermore, the function in the proof procedure belongs to multiple Lyapunov-like functions whose advantage lies in their flexibility. Finally, numerical examples are employed to verify the effectiveness of the proposed methods and to illustrate the significant improvement on the conservativeness of some reported results in the literature.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Computational framework for behind-the-meter DER techno-economic modeling and optimization: REopt Lite

The energy system is undergoing a major transformation with the global emphasis on decarbonization. Distributed generation is projected to play a significant role in the new energy system, and energy models are informing how distributed generation can be integrated reliably and economically. In this work, we present an end-to-end computational framework for distributed energy resource (DER) modeling, REopt Lite™, which captures the interface of technology, economics, and policy in the energy modeling process. We describe the problem space, the building blocks of the model, the scaling capabilities of the design, the optimization formulation, and the extensibility of the model. We present a framework for accelerating the techno-economic analysis of behind-the-meter distributed energy resources to enable rapid planning and decision-making, thereby enabling greater renewable energy deployment. This computation framework is open-sourced to facilitate transparency, flexibility, and wider collaboration opportunities within the worldwide energy modeling community.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

High-Temperature Creep Behavior of Thin-Walled FeCrAl Alloy Tubes

This report summarizes measured creep properties for FeCrAl alloy C26M measured using subsized specimens machined from prototypic thin-walled tubes. A representative tube fabricated in a previous large batch production effort was machined into dual-gauge axial specimens using electrical-discharge machining. Creep tests, comprising strain-rate jump tests (SRJ), jump stress (JS) and constant-stress (CS) tests, were conducted at temperatures ranging from 600-900ºC to determine creep mechanisms (elucidated from stress exponents) and activation energies to compare with prior data available in the literature at temperatures up to 650ºC. It was found that the results from the SRJ tests indicated that the highest stress exponent of 5.8 occurred at 600ºC, which decreased to the lowest stress exponent of 2.5 at 700ºC. At higher temperatures, the stress exponents increased slightly to a range of 2.9 to 4.3 between 750ºC and 900ºC. The high stress exponent value of 5.8 suggested dislocation glide creep mechanisms dominated creep deformation at 600ºC since high stress values were measured. The low stress exponent of 2.5 at 700ºC suggested diffusional creep mechanisms start to occur that aid in dislocation cross-slip and climb mechanisms. The slightly higher stress exponents of 2.9 to 3.9 may suggest different contributions of creep deformation mechanisms based on diffusional processes associated with Nabarro-Herring and Coble creep and dislocation creep that involve thermally activated cross-slip and climb mechanisms. These deformation mechanisms could have also been affected by the development of recovery and/or recrystallization processes in the microstructure of the C26M2 specimens. From the SJ and single CS tests, two sets of creep activation energies were calculated. The steady state creep values obtained from the SJ tests showed several abnormalities especially with the data at 850ºC. The comparison of the creep activation energies between the data from the SJ and CS tests showed higher creep rates for the SJ tests than the CS tests, indicating microstructure softening occurred in the C26M2 specimens during the SJ tests that led to the higher creep rates at stresses above the initial stress of 10 MPa. For the CS tests, the results showed steady increases in MCR with increasing temperature at each stress. The best linear fit to the MCR values at each stress was with data obtained at 800ºC, 850ºC and 900ºC. The lowest Q c value of 130.8 KJ/mole was observed with the highest stress of 25 MPa. As stress was lowered, the Q c values increased continuously to the highest value of 188.2 KJ/mole at 10 MPa. This trend suggests that the dominant creep mechanism is diffusional based dislocation climb since the decreasing activation energies with increasing stress promotes easier dislocation climb around obstacles. The comparison between the SJ and CS tests indicates that the best type of creep test performed on FeCrAl alloys such as C26M2 is the single CS test.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Thermal properties and phase transition in the fluoride, (NH{sub 4}){sub 3}SnF{sub 7}

Calorimetric, dilatometric and differential thermal analysis studies were performed on (NH{sub 4}){sub 3}SnF{sub 7} for a wide range of temperatures and pressures. Large entropy (δS{sub 0}=22 J/mol K) and elastic deformation (δ(ΔV/V){sub 0}=0.89%) jumps have proven that the Pa-3↔Pm-3m phase transition is a strong first order structural transformation. A total entropy change of ΔS{sub 0}=32.5 J/mol K is characteristic for the order–disorder phase transition, and is equal to the sum of entropy changes in the related material, (NH{sub 4}){sub 3}TiF{sub 7}, undergoing transformation between the two cubic phases through the intermediate phases. Hydrostatic pressure decreases the stability of the high temperature Pm-3m phase in (NH{sub 4}){sub 3}SnF{sub 7}, contrary to (NH{sub 4}){sub 3}TiF{sub 7}, characterised by a negative baric coefficient. The effect of experimental conditions on the chemical stability of (NH{sub 4}){sub 3}SnF{sub 7} was observed. - Graphical abstract: Strong first order structural transformation Pa-3↔Pm-3m in (NH{sub 4}){sub 3}SnF{sub 7} is associated with very large total entropy change of ΔS{sub 0}=32.5 J/mol K characteristic for the ordering processes and equal to the sum of entropy changes in the related (NH{sub 4}){sub 3}TiF{sub 7} undergoing transformation between the same two cubic phases through the intermediate phases. - Highlights: • (NH{sub 4}){sub 3}SnF{sub 7} undergoes strong first order Pa-3↔Pm-3m phase transition. • Anomalous behaviour of ΔC{sub p} and ΔV/V exists far below phase transition temperature. • Structural distortions are accompanied by huge total entropy change ΔS≈Rln50. • High pressure strongly increases the stability of Pa-3 phase in (NH{sub 4}){sub 3}SnF{sub 7}. • Entropy of the Pa-3↔Pm-3m phase transition does not depend on pressure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Berry phase jumps and giant nonreciprocity in Dirac quantum dots

In this work we predict that a strong nonreciprocity in the resonance spectra of Dirac quantum dots can be induced by the Berry phase. The nonreciprocity arises in relatively weak magnetic fields and is manifest in anomalously large field-induced splittings of quantum dot resonances which are degenerate at $B$ = 0 due to time-reversal symmetry. This exotic behavior, which is governed by field-induced jumps in the Berry phase of confined electronic states, is unique to quantum dots in Dirac materials and is absent in conventional quantum dots. The effect is strong for gapless Dirac particles and can overwhelm the $B$ -induced orbital and Zeeman splittings. A finite Dirac mass suppresses the effect. The nonreciprocity, predicted for generic two-dimensional Dirac materials, is accessible through Faraday and Kerr optical rotation measurements and scanning tunneling spectroscopy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

MPC4CLR (Model-Predictive-Control-for-Critical-Load-Restoration-in-Power-Distribution-Systems) [SWR-22-24]

Model predictive control (MPC) is a system or process control technique for making decisions under uncertainty via rolling look-ahead optimizations at each control step where only the current step decisions are applied, and the rest are discarded. In this work, we developed an MPC for a critical load restoration (CLR) in power distribution systems to recover system service (electricity delivery) following an extreme event-triggered substation outage. The method considers the problem of controlling distributed energy resources (DERs) of the distribution system with the objective of achieving maximum load pick up while satisfying distribution network flow and voltage constraints. A linearized optimal power flow (OPF) model is employed to represent the physics of the network. The problem formulation is augmented with a ramping (up) reserve product for the DERs to ensure improved and upward monotonic load restoration as time evolves. Simulation analysis and performance tests are performed using a modified IEEE 13-bus test feeder integrated with wind, solar, microturbine, and energy storage battery. The software is developed using various software packages in Julia and Python. The MPC model is implemented using the JuMP optimization language in Julia while the data analytics including renewable generation and load demand forecasts, running the MPC simulation and visualizations is performed in Python.

Eseye, Abinet Tesfaye↗
DOE OSTI2025

Data-driven equation-free dynamics applied to many-protein complexes: The microtubule tip relaxation

Microtubules (MTs) constitute the largest components of the eukaryotic cytoskeleton and play crucial roles in various cellular processes, including mitosis and intracellular transport. The property allowing MTs to cater to such diverse roles is attributed to dynamic instability, which is coupled to the hydrolysis of GTP (guanosine-5'-triphosphate) to GDP (guanosine-5'-diphosphate) within the β-tubulin monomers. Understanding the equilibrium dynamics and the structural features of both GDP- and GTP-complexed MT tips, especially at an all-atom level, remains challenging for both experimental and computational methods because of their dynamic nature and the prohibitive computational demands of simulating large, many-protein systems. This study employs the “equation-free” multiscale computational method to accelerate the relaxation of all-atom simulations of MT tips toward their putative equilibrium conformation. Using large MT lattice systems (14 protofilaments × 8 heterodimers) comprising ~21-38 million atoms, we applied this multiscale approach to leapfrog through time and nearly double the computational efficiency in realizing relaxed all-atom conformations of GDP- and GTP-complexed MT tips. Commencing from an initial 4 μs unbiased all-atom simulation, we interleave coarse projective “equation-free” jumps with short bursts of all-atom molecular dynamics simulation to realize an additional effective simulation time of 1.875 μs. Our 5.875 μs of effective simulation trajectories for each system expose the subtle yet essential differences in the structures of MT tips as a function of whether β-tubulin monomer is complexed with GDP or GTP, as well as the lateral interactions within the MT tip, offering a refined understanding of features underlying MT dynamic instability. Furthermore, the approach presents a robust and generalizable framework for future explorations of large biomolecular systems at atomic resolution.

Wu, Jiangbo [University of Chicago, IL (United Sta↗
DOE OSTI2024

Stochastic modal velocity field in rough-wall turbulence

Stochastically generated instantaneous velocity profiles are used to reproduce the outer region of rough-wall turbulent boundary layers in a range of Reynolds numbers extending from the wind tunnel to field conditions. Each profile consists in a sequence of steps, defined by the modal velocities and representing uniform momentum zones (UMZs), separated by velocity jumps representing the internal shear layers. Height-dependent UMZ is described by a minimal set of attributes: thickness, mid-height elevation, and streamwise (modal) and vertical velocities. These are informed by experimental observations and reproducing the statistical behaviour of rough-wall turbulence and attached eddy scaling, consistent with the corresponding experimental datasets. Sets of independently generated profiles are reorganized in the streamwise direction to form a spatially consistent modal velocity field, starting from any randomly selected profile. The operation allows one to stretch or compress the velocity field in space, increases the size of the domain and adjusts the size of the largest emerging structures to the Reynolds number of the simulated flow. By imposing the autocorrelation function of the modal velocity field to be anchored on the experimental measurements, we obtain a physically based spatial resolution, which is employed in the computation of the velocity spectrum, and second-order structure functions. The results reproduce the Kolmogorov inertial range extending from the UMZ and their attached-eddy vertical organization to the very-large-scale motions (VLSMs) introduced with the reordering process. The dynamic role of VLSM is confirmed in the –u'w' co-spectra and in their vertical derivative, representing a scale-dependent pressure gradient contribution.

42 ENGINEERING↗
DOE OSTI2019

Complete Status Report Documenting the Processing, Microstructure and High-Temperature Mechanical Properties of the Nanostructured Ferritic Alloy OFRAC

This report provides a summary of the new nanostructured ferritic alloy, OFRAC (Oak Ridge Fast Reactor Advanced Fuel Cladding), that was developed for the advanced sodium fast reactor fuel cladding and core internals. The composition of OFRAC, which is Fe-12Cr-1Mo-03.Ti-0.3Nb + 0.3Y2O3 (wt. %), was chosen to achieve high temperature strength as well as high temperature creep performance and swelling resistance requirements that past structural materials such as austenitic stainless steels and ferritic/martensitic steels, i.e. HT-9, are not suitable as SFR cladding materials. The mechanical alloying procedures were described for producing OFRAC and the detailed characterization studies revealed uniformly distributed, high concentration of Y-Ti-O enriched oxide particles, or nanoclusters. The Nb addition that was intended to sequester interstitial C and N that are commonly introduced as contamination during ball milling of powder was found to be very effective in forming coarse size Nb carbonitrides along with excess Ti that removes these interstitial elements from the bcc-Fe matrix of OFRAC. The tensile tests on the OFRAC in the extruded condition showed excellent balance in strength and ductility from room temperature to 800°C. Both the microstructure and tensile properties were not significantly degraded after annealing the extruded OFRAC samples for 8 h at 1050°C and 1150°C. The latter temperature is ~76% of the melting point of OFRAC. These results demonstrated the stability of the microstructure and tensile properties to extremely high temperatures. The thermal creep resistance at elevated temperatures and stresses was investigated using strain rate jump testing. The results showed that OFRAC possessed high stress exponents at high stresses and temperatures of 550°C, 600°C, 700ºC and 800°C. This thermal dependence of minimum creep rate indicates that OFRAC will show quite low creep rates at higher temperatures and stresses compared to HT-9 and stainless steels. These significant improvements indicate that the NFA OFRAC alloy is a compelling and viable choice for sodium fast reactor fuel cladding.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

Extended quantum jump description of vibronic two-dimensional spectroscopy

We calculate two-dimensional (2D) vibronic spectra for a model system involving two electronic molecular states. The influence of a bath is simulated using a quantum-jump approach. We use a method introduced by Makarov and Metiu [J. Chem. Phys. 111, 10126 (1999)] which includes an explicit treatment of dephasing. In this way it is possible to characterize the influence of dissipation and dephasing on the 2D-spectra, using a wave function based method. The latter scales with the number of stochastic runs and the number of system eigenstates included in the expansion of the wave-packets to be propagated with the stochastic method and provides an efficient method for the calculation of the 2D-spectra.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Fast-RF-Shimming: Accelerate RF shimming in 7T MRI using deep learning

Ultrahigh field (UHF) Magnetic Resonance Imaging (MRI) offers an elevated signal-to-noise ratio (SNR), enabling exceptionally high spatial resolution that benefits both clinical diagnostics and advanced research. However, the jump to higher fields introduces complications, particularly transmit radiofrequency (RF) field ($B^{+}_{1}$) inhomogeneities, manifesting as uneven flip angles and image intensity irregularities. These artifacts can degrade image quality and impede broader clinical adoption. Traditional RF shimming methods, such as Magnitude Least Squares (MLS) optimization, effectively mitigate $B^{+}_{1}$ inhomogeneity, but remain time-consuming. Recent machine learning approaches, including RF Shim Prediction by Iteratively Projected Ridge Regression and other deep learning architectures, suggest alternative pathways. Although these approaches show promise, challenges such as extensive training periods, limited network complexity, and practical data requirements persist. In this paper, we introduce a holistic learning-based framework called Fast-RF-Shimming, which achieves a 5000 ​× ​speed-up compared to the traditional MLS method. In the initial phase, we employ random-initialized Adaptive Moment Estimation (Adam) to derive the desired reference shimming weights from multi-channel $B^{+}_{1}$ fields. Next, we train a Residual Network (ResNet) to map $B^{+}_{1}$ fields directly to the ultimate RF shimming outputs, incorporating the confidence parameter into its loss function. Finally, we design Non-uniformity Field Detector (NFD), an optional post-processing step, to ensure the extreme non-uniform outcomes are identified. Comparative evaluations with standard MLS optimization underscore notable gains in both processing speed and predictive accuracy, which indicates that our technique shows a promising solution for addressing persistent inhomogeneity challenges.

Deep learning↗
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↗