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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Neural Network Enhanced RKPM for Electrochemical-Mechanical Coupled Damage Modeling of Energy Storage Materials

Energy storage materials undergo significant charge cycling, which makes understanding their reliability and durability fundamental in predicting performance and service life. Strong electrochemical-mechanical coupling and highly anisotropic material properties contribute to the formation and propagation of micro-cracking, largely along material interfaces and grain boundaries. For Li-ion batteries, for example, lithium moving between electrodes during charging and discharging process causes expansion and contraction of grains, and the strongly anisotropic and nonlinearly [Li]-dependent grain material properties can cause grains to expand into and contract away from each other, leading to chemo-mechanical cracking. In the first part of this work, a RKPM based computational framework for solving the coupled solid-phase lithium conservation with Fickian diffusion and the lithium concentration dependent anisotropic mechanical problem subjected to a highly nonlinear Butler-Volmer boundary condition is introduced. The choice of RKPM completeness conditions for lithium concentration and mechanical deformation fields, and the variational consistency condition for the domain integration of the coupled problem is first determined. In the second part of this work, a neural network-enhanced reproducing kernel particle method (NN-RKPM) [1] is leveraged to accurately capture damage and crack propagation throughout the material, by learning the location, orientation, and sharpness of discontinuity while allowing for a coarser nodal distribution than that is necessary for capturing sharp solution transitions using traditional mesh-based methods. NN-RKPM is used to inform how crack opening and closure in turn affect the coupled chemical equations and material microstructure.

damage modeling↗
DOE OSTI2023

Neural Network-Enhanced Reproducing Kernel Particle Method for Image-Based Multiphysics Damage Modeling of Energy Storage Materials

Energy storage materials undergo significant stresses during charge/discharge cycling, which makes understanding their reliability and durability fundamental in predicting performance and service life. Strong electrochemical-mechanical coupling and highly anisotropic material properties contribute to the formation and propagation of micro-cracking, largely along material interfaces and grain boundaries. With microstructural images supplied by the National Renewable Energy Laboratory (NREL), image-based modeling techniques are used to represent the complex material microstructures that dictate the coupled physics of these systems. Traditional electrochemical-mechanical models rely on mesh-based finite element methods, which can lead to difficulties in capturing crack propagation due to mesh dependency. Additionally, commonly used damage models, such as the continuous damage model and the cohesive zone model, often have steep tradeoffs between discontinuous field accuracy and computational expense. In this work, a neural network-enhanced reproducing kernel particle method (NN-RKPM) [1] is leveraged to accurately capture damage and crack propagation throughout the material by learning the location, orientation, and sharpness of discontinuity while allowing for a coarser nodal distribution than that necessary for capturing sharp solution transitions using traditional mesh-based methods. NN-RKPM is used to inform how crack opening and closure in turn affect the coupled chemical equations and material microstructure. Reference: [1] Baek, J., Chen, J. S., Susuki, K., "Neural Network enhanced Reproducing Kernel Particle Method for Modeling Localizations," International Journal for Numerical Methods in Engineering, Vol. 123, pp 4422-4454, https://doi.org/10.1002/nme.7040, 2022.

damage modeling↗
NASA NTRS1991

Laser transit anemometer and Pitot probe comparative measurements in a sharp cone boundary layer at Mach 4

Laser transit anemometer (LTA) measurements of a 7 degree sharp cone boundary layer were conducted in the Air Force/AEDC Supersonic Tunnel A Mach 4 flow field. These measurements are compared with Pitot probe measurements and tricone theory provided by AEDC staff. Measurements were made both in laminar and turbulent boundary layers of the model. Comparison of LTA measurements with theory showed agreement to better than 1 percent for the laminar boundary layer cases. This level of agreement was obtained after small position corrections, 0.01 to 0.6 mm, were applied to the experimental data sets. Pitot probe data when compared with theory also showed small positioning errors. The Pitot data value was also limited due to probe interference with the flow near the model. The LTA turbulent boundary layer data indicated a power law dependence of 6.3 to 6.9. The LTA data was analyzed in the time (Tau) domain in which it was obtained and in the velocity domain. No significant differences were noted between Tau and velocity domain results except in one turbulent boundary layer case.

Hunter, W. W., Jr.↗
DOE OSTI2017

Morin-like spin canting in the magnetic CaFe{sub 5}O{sub 7} ferrite: A combined neutron and Mössbauer study

Magnetic structure of CaFe{sub 5}O{sub 7} ferrite has been studied jointly from neutron powder diffraction data and spectroscopic Mössbauer measurements in the thermal range from 5 to 500 K. This coupled work highlights three distinct magnetic domains around two specific temperatures: T{sub M}=125 K and T{sub N}=360 K. The latter corroborates the structural monoclinic-orthorhombic transition previously reported by transmission electron microscopy techniques and X-ray thermodiffractometry. Complementary heat capacity measurements have confirmed this first order transition with a sharp peak at 360 K. Interestingly, this large study has revealed a second magnetic transition associated to a spin rotation at 125 K similar to this one reported by Morin in α-Fe{sub 2}O{sub 3} hematite at T{sub M}=260 K. - Graphical abstract: Magnetic structure of CaFe{sub 5}O{sub 7} ferrite has been studied jointly from neutron powder diffraction data and spectroscopic Mössbauer measurements in the thermal range from 5 to 500 K. This coupled work highlights three distinct magnetic domains around two specific temperatures: T{sub M}=125 K and T{sub N}=360 K. Interestingly, this large study has revealed a magnetic transition associated to a spin rotation at 125 K similar to this one reported by Morin in α-Fe{sub 2}O{sub 3} hematite at T{sub M}=260 K.

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

Communication: Molecular dynamics and {sup 1}H NMR of n-hexane in liquid crystals

The NMR spectrum of n-hexane orientationally ordered in the nematic liquid crystal ZLI-1132 is analysed using covariance matrix adaptation evolution strategy (CMA-ES). The spectrum contains over 150 000 transitions, with many sharp features appearing above a broad, underlying background signal that results from the plethora of overlapping transitions from the n-hexane as well as from the liquid crystal. The CMA-ES requires initial search ranges for NMR spectral parameters, notably the direct dipolar couplings. Several sets of such ranges were utilized, including three from MD simulations and others from the modified chord model that is specifically designed to predict hydrocarbon-chain dipolar couplings. In the end, only inaccurate dipolar couplings from an earlier study utilizing proton-proton double quantum 2D-NMR techniques on partially deuterated n-hexane provided the necessary estimates. The precise set of dipolar couplings obtained can now be used to investigate conformational averaging of n-hexane in a nematic environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

ROSSBY WAVE INSTABILITY AT DEAD ZONE BOUNDARIES IN THREE-DIMENSIONAL RESISTIVE MAGNETOHYDRODYNAMICAL GLOBAL MODELS OF PROTOPLANETARY DISKS

It has been suggested that the transition between magnetorotationally active and dead zones in protoplanetary disks should be prone to the excitation of vortices via Rossby wave instability (RWI). However, the only numerical evidence for this has come from alpha disk models, where the magnetic field evolution is not followed, and the effect of turbulence is parameterized by Laplacian viscosity. We aim to establish the phenomenology of the flow in the transition in three-dimensional resistive-magnetohydrodynamical models. We model the transition by a sharp jump in resistivity, as expected in the inner dead zone boundary, using the PENCIL CODE to simulate the flow. We find that vortices are readily excited in the dead side of the transition. We measure the mass accretion rate finding similar levels of Reynolds stress at the dead and active zones, at the {alpha} Almost-Equal-To 10{sup -2} level. The vortex sits in a pressure maximum and does not migrate, surviving until the end of the simulation. A pressure maximum in the active zone also triggers the RWI. The magnetized vortex that results should be disrupted by parasitical magneto-elliptic instabilities, yet it subsists in high resolution. This suggests that either the parasitic modes are still numerically damped or that the RWI supplies vorticity faster than they can destroy it. We conclude that the resistive transition between the active and dead zones in the inner regions of protoplanetary disks, if sharp enough, can indeed excite vortices via RWI. Our results lend credence to previous works that relied on the alpha-disk approximation, and caution against the use of overly reduced azimuthal coverage on modeling this transition.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Structure, magnetism, specific heat, and dielectric properties of Eu{sub 2}Ta{sub 2}O{sub 7}

Polycrystalline Eu{sub 2}Ta{sub 2}O{sub 7} containing layered perovskite slabs was prepared and analyzed. Eu{sub 2}Ta{sub 2}O{sub 7} crystallizes in the orthorhombic centrosymmetric Cmcm space group (with unit cell: a = 3.95156(9), b = 27.0775(6), and c = 5.68279(13) Å) isomorphous with high-temperature Sr{sub 2}Ta{sub 2}O{sub 7}. Dielectric measurements reveal that, in contrast to Sr{sub 2}Ta{sub 2}O{sub 7} which is ferroelectric below 166 K, Eu{sub 2}Ta{sub 2}O{sub 7} remains paraelectric down to at least 0.45 K and shows no magneto-dielectric coupling. Magnetic data in the 2–400 K range indicate an antiferromagnetic phase transition with a sharp susceptibility peak at 2.71(5) K. Further analysis using specific heat measurements reveals that the second magnetic phase transition occurs at 1.10(5) K and dominates the spin entropy of the Eu{sup 2+} 4f{sup 7} ions. The possible origin of the two successive magnetic phase transitions in Eu{sub 2}Ta{sub 2}O{sub 7} requires further studies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Determining a hopping polaron's bandwidth from its Seebeck coefficient: Measuring the disorder energy of a non-crystalline semiconductor

Charge carriers that execute multi-phonon hopping generally interact strongly enough with phonons to form polarons. A polaron's sluggish motion is linked to slowly shifting atomic displacements that severely reduce the intrinsic width of its transport band. Here a means to estimate hopping polarons' bandwidths from Seebeck-coefficient measurements is described. The magnitudes of semiconductors' Seebeck coefficients are usually quite large (>k/|q| = 86 μV/K) near room temperature. However, in accord with the third law of thermodynamics, Seebeck coefficients must vanish at absolute zero. Here, the transition of the Seebeck coefficient of hopping polarons to its low-temperature regime is investigated. The temperature and sharpness of this transition depend on the concentration of carriers and on the width of their transport band. This feature provides a means of estimating the width of a polaron's transport band. Since the intrinsic broadening of polaron bands is very small, less than the characteristic phonon energy, the net widths of polaron transport bands in disordered semiconductors approach the energetic disorder experienced by their hopping carriers, their disorder energy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Local features with large spiky non-Gaussianities during inflation

We provide a dynamical mechanism to generate localized features during inflation. The local feature is due to a sharp waterfall phase transition which is coupled to the inflaton field. The key effect is the contributions of waterfall quantum fluctuations which induce a sharp peak on the curvature perturbation which can be as large as the background curvature perturbation from inflaton field. Due to non-Gaussian nature of waterfall quantum fluctuations a large spike non-Gaussianity is produced which is narrowly peaked at modes which leave the Hubble radius at the time of phase transition. The large localized peaks in power spectrum and bispectrum can have interesting consequences on CMB anisotropies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Differential rotation in magnetized and non-magnetized stars

The effects of magnetic field on stellar differential rotation (DR) are studied by comparing magnetohydrodynamic (MHD) models and their hydrodynamic (HD) counterparts in the broad range of rotation rates and across varying initial rotation profiles. Fully compressible MHD simulations of rotating penetrative convection are performed in a full-spherical shell geometry. Critical conditions for the transition of the DR between a faster equator (solar type) and a slower equator (anti-solar type) are explored by focusing on the “Rossby number (Ro)” and the “convective Rossby number (Ro{sub conv}).” It is confirmed that the transition is more gradual and the critical value for it is higher in the MHD model than in the HD model in view of the Ro{sub conv} dependence. As observed in earlier studies, the rotation profile shows a bistability near the transition in the HD model, whereas it disappears when allowing the growth of magnetic fields except in the model taking the anti-solar-type solution as the initial condition. We find that the transition occurs at Ro≃1 both in the MHD and HD models independently of the hysteresis. Not only the critical value but also the sharpness of the transition is similar between the two models in view of the Ro dependence. The influences of the dynamo-generated magnetic field and/or the hysteresis on convective motion are reflected by Ro. This is why the transition is unified in view of the Ro dependence. We also discuss the Ro dependence of magnetic dynamo activities with emphasis on their possible relation to the kinetic helicity profile.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1985

Metastability of the midgap level EL 2 in GaAs - Relationship with the As antisite defect

It is found that the rate of the photoinduced transition of the GaAs midgap level EL 2 to its metastable state increases as its occupation increases. High-resolution optical spectra of this transition exhibit a sharp peak very similar to the no-phonon line of the intracenter absorption of the As antisite defect. These findings show that the transition to the metastable state is initiated from the ground state 1A1, and it is finalized via the excited state 1T2 of the neutral As antisite defect. They thus provide a new basis for the critical assessment of the EL 2 metastability models and further confirmation of the association of EL 2 with the isolated As antisite defect.

Skowronski, M.↗
DOE OSTI2019

Quantum Fluctuations in Fe{sub x}Mn{sub 1 –} {sub x}Si with Inclusion of the LDA + U + SO Calculations of the Electronic Structure

Quantum spin fluctuations are studied in chiral helicoidal Fe{sub x}Mn{sub 1 –} {sub x}Si ferromagnets on the basis of the direct calculations of the electronic structure. The disappearance of the helicoidal long-range order is shown to be accompanied by the appearance of the crossover of the thermodynamic and quantum transitions with a sharp decrease in the local magnetization and the zero fluctuation amplitude. Suppression of the local magnetization by quantum spin fluctuations leads to the concentration–temperature magnetic transition with the disappearance of the helicoidal short-range order. The calculations of the magnetization of the Fe{sub x}Mn{sub 1 –} {sub x}Si compositions show that at 0.12 < x < 0.20 the magnetic state in the thermodynamic limit is characterized by the short-range (not long-range) helicoidal order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1984

Effects of streamwise variations in noise levels and spectra on supersonic boundary-layer transition

Transition data for sharp cones in two quiet wind tunnels at Mach numbers 3.5 and 5.0 have been correlated in terms of noise parameters with data from several conventional wind tunnels and from the flight data for the AEDC transition cone. The noise parameters were developed to account for the large axial variations of the rms stream noise and the high frequency noise spectra that occurred in the quiet tunnels for some test conditions. The correlation results indicated transition in the quiet tunnels was dominated by the local stream noise that was incident on the cone boundary layer upstream of the neutral stability point. The correlation results also suggested that the energy in high frequency components of the quiet tunnel noise spectra had significant adverse effects on transition when the noise was incident on the boundary layer both upstream and downstream of the neutral stability point.

Chen, F.-J.↗
NASA NTRS1984

Correlations of supersonic boundary-layer transition on cones including effects of large axial variations in wind-tunnel noise

Transition data on sharp tip cones in two pilot low disturbance wind tunnels at Mach numbers of 3.5 and 5 were correlated in terms of noise parameters with data from several conventional wind tunnels and with data from supersonic flight tests on a transition cone. The noise parameters were developed to account for the large axial variations of the free stream noise and the very high frequency noise spectra that occurred in the low disturbance tunnels for some test conditions. The noise could be varied in these tunnels from high levels, approaching those in conventional tunnels, to extremely low levels. The correlations indicated that transition in the low disturbance tunnels was dominated by the local stream noise that was incident on the cone boundary layer unstream of the neutral stability point. The correlation results also suggested that high frequency components of the low disturbance tunnel noise spectra had significant effects on transition when the noise was incident on the boundary layer both upstream and downstream of the neutral stability point.

Chen, F. J.↗
DOE OSTI2023

Controllable superconducting to semiconducting phase transition in topological superconductor 2M-WS 2

The investigation of exotic properties in two-dimensional (2D) topological superconductors has garnered increasing attention in condensed matter physics, particularly for applications in topological qubits. Despite this interest, a reliable way of fabricating topological Josephson junctions (JJs) utilizing topological superconductors has yet to be demonstrated. Controllable structural phase transition presents a unique approach to achieving topological JJs in atomically thin 2D topological superconductors. In this work, we report the pioneering demonstration of a structural phase transition from the superconducting to the semiconducting phase in the 2D topological superconductor 2M-WS 2 . We reveal that the metastable 2M phase of WS 2 remains stable in ambient conditions but transitions to the 2H phase when subjected to temperatures above 150°C. We further locally induced the 2H phase within 2M-WS 2 nanolayers using laser irradiation. Notably, the 2H phase region exhibits a hexagonal shape, and scanning tunneling microscopy (STM) uncovers an atomically sharp crystal structural transition between the 2H and 2M phase regions. Moreover, the 2M to 2H phase transition can be induced at the nanometer scale by a 200 keV electron beam. The electrical transport measurements further confirmed the superconductivity of the pristine 2M-WS 2 and the semiconducting behavior of the laser-irradiated 2M-WS 2 . Furthermore, our results establish a novel approach for controllable topological phase change in 2D topological superconductors, significantly impacting the development of atomically scaled planar topological JJs.

2D materials↗
NASA NTRS1991

Mach 3.5 boundary-layer transition on a cone at angle of attack

Boundary-layer transition on a sharp 5-deg half-angle cone at incidence was investigated at Mach 3.5 in NASA's Supersonic Low-Disturbance Pilot Tunnel. The tests were conducted with low and high levels of freestream acoustic disturbance, and four angles of attack (alpha/theta-c = 0, 0.12, 0.4, and 0.8). Transition data, obtained with and without significantly reduced freestream acoustic disturbance levels, are compared with conventional ('noisy') wind-tunnel data. It was found that, under quiet flow conditions, there was no significant unit Reynolds number effect, whereas with noisy flow conditions, a significant unit Reynolds number effect was measured on and near the windward ray for alpha/theta-c values 0.4 and 0.8.

King, Rudolph A.↗
DOE OSTI2013

Lithium implantation at low temperature in silicon for sharp buried amorphous layer formation and defect engineering

The crystalline-to-amorphous transformation induced by lithium ion implantation at low temperature has been investigated. The resulting damage structure and its thermal evolution have been studied by a combination of Rutherford backscattering spectroscopy channelling (RBS/C) and cross sectional transmission electron microscopy (XTEM). Lithium low-fluence implantation at liquid nitrogen temperature is shown to produce a three layers structure: an amorphous layer surrounded by two highly damaged layers. A thermal treatment at 400 Degree-Sign C leads to the formation of a sharp amorphous/crystalline interfacial transition and defect annihilation of the front heavily damaged layer. After 600 Degree-Sign C annealing, complete recrystallization takes place and no extended defects are left. Anomalous recrystallization rate is observed with different motion velocities of the a/c interfaces and is ascribed to lithium acting as a surfactant. Moreover, the sharp buried amorphous layer is shown to be an efficient sink for interstitials impeding interstitial supersaturation and {l_brace}311{r_brace} defect formation in case of subsequent neon implantation. This study shows that lithium implantation at liquid nitrogen temperature can be suitable to form a sharp buried amorphous layer with a well-defined crystalline front layer, thus having potential applications for defects engineering in the improvement of post-implantation layers quality and for shallow junction formation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Effects of strain and defects on the topological properties of HfTe 5

Manipulating topological states is a topic of vigorous research. However, the impact of such topological phase transitions on the quasiparticle dynamics remains elusive. Here, in this work, we present the effects of a transition from a strong to weak topological insulator in HfTe 5 as a function of Te vacancy concentration. We observed a significant transition from distinct sharp surface states and Dirac crossing to a Fermi-liquid-like quasiparticle state in which these surface-localized features are heavily suppressed. Additionally, by inducing the same effect through applied uniaxial stress, we demonstrate that changes in the lattice constants play the foremost role in determining the electronic structure, self-energy, and topological states of HfTe 5 . Our results demonstrate the possibility of using both defect chemistry and strain as control parameters for topological phase transitions and associated many-body physics.

36 MATERIALS SCIENCE↗