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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Effect of time and spatial domains on monolayer 2D material interface thermal conductance measurement using ns ET-Raman

Raman-based approaches to characterizing thermal properties of nanoscale and microscale materials have proven to be powerful experimental methods. Here, this work explores the potential of energy-transport state-resolved Raman (ET-Raman) for the precise determination of interfacial thermal conductance (G) between monolayer 2D materials and their substrates. ET-Raman employs a continuous wave laser and nanosecond (ns) pulsed laser to induce both steady state and transient heating while simultaneously collecting 2D material temperature information from the Raman signal. A 3D numerical model built using the finite volume method simulates the two differentiated thermal transport processes. The simulated temperature rises are compared with experimental Raman temperature information to extract G. In this study, we investigate the temporal effects of the pulse frequency and pulse width of the ns laser on precise characterization of G. By running multiple simulations for a range of pulsed laser frequencies and pulse widths, we determine that ET-Raman is most sensitive to precise interfacial thermal conductance measurements with short pulse widths (~below 20 ns) and with pulsing frequencies that ensure sufficient cooling time between consecutive pulses (~below 500 kHz). We also conclude that substrate thickness and laser spot size play critical roles in heat distribution and subsequent sensitivity to meaningful G measurements. As both laser spot size and SiO 2 substrate thickness decrease, detection of interfacial thermal transport becomes more difficult. These results offer essential guidance in the design of future Raman-based approaches to thermal measurements using pulsed lasers.

2D materials↗
DOE OSTI2020

Zonally dominated dynamics and Dimits threshold in curvature-driven ITG turbulence

The saturated state of turbulence driven by the ion-temperature-gradient instability is investigated using a two-dimensional long-wavelength fluid model that describes the perturbed electrostatic potential and perturbed ion temperature in a magnetic field with constant curvature (a $Z$ -pinch) and an equilibrium temperature gradient. Numerical simulations reveal a well-defined transition between a finite-amplitude saturated state dominated by strong zonal-flow and zonal temperature perturbations, and a blow-up state that fails to saturate on a box-independent scale. We argue that this transition is equivalent to the Dimits transition from a low-transport to a high-transport state seen in gyrokinetic numerical simulations (Dimits et al. , Phys. Plasmas , vol. 7, 2000, 969). A quasi-static staircase-like structure of the temperature gradient intertwined with zonal flows, which have patch-wise constant shear, emerges near the Dimits threshold. The turbulent heat flux in the low-collisionality near-marginal state is dominated by turbulent bursts, triggered by coherent long-lived structures closely resembling those found in gyrokinetic simulations with imposed equilibrium flow shear (van Wyk et al. , J. Plasma Phys. , vol. 82, 2016, 905820609). The breakup of the low-transport Dimits regime is linked to a competition between the two different sources of poloidal momentum in the system – the Reynolds stress and the advection of the diamagnetic flow by the $\boldsymbol {E}\times \boldsymbol {B}$ flow. By analysing the linear ion-temperature-gradient modes, we obtain a semi-analytic model for the Dimits threshold at large collisionality.

Physics↗
DOE OSTI2022

Diffraction and thermal effect of a Bessel-Gaussian laser for Ag nanoparticle deposition

Nanoparticles are known to sinter at much lower temperatures than the corresponding bulk or micro size particles. A laser-assisted sintering process is considered in this study to sinter Ag nanoparticles by dispensing Ag paste onto an indium tin oxide-coated Si substrate. The Gaussian beam of a CO 2 laser source is propagated through axicon and biconvex lenses, and the resulting hollow beam is focused on the Ag paste with a hollow parabolic mirror. A Bessel-Gaussian irradiance distribution is obtained at the focal plane of the parabolic mirror due to the interference of the hollow laser cone. The Fresnel diffraction approximation is considered to determine the phasor of the laser and an analytical approach is implemented to calculate the irradiance distribution of the Bessel-Gaussian beam. This irradiance distribution is utilized as a heat source in a heat conduction model and the temperature distribution is analyzed for thin Ag films formed during the laser sintering of Ag nanoparticles. An analytical expression is obtained for the temperature distribution by solving the heat conduction equation using Fourier transform for finite media. The widths of the deposited Ag lines are predicted from the temperature profiles and the model predictions compare well with the experimental results. The isotherms are found to be geometrically noncongruent with convex and concave tips depending on the locally maximum and minimum irradiances of the Bessel-Gaussian beam, respectively. The convex and concave tips, however, appear in the same isotherm for sufficiently high substrate speed relative to the laser beam.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Evolution of the electronic structure in Ta 2 NiSe 5 across the structural transition revealed by resonant inelastic x-ray scattering

We utilized high-energy-resolution resonant inelastic X-ray scattering (RIXS) at both the Ta and Ni L 3 -edges to map out element-specific particle-hole excitations in Ta 2 NiSe 5 across the phase transition. Our results reveal a momentum dependent gap-like feature in the low energy spectrum, which agrees well with the band gap in element-specific joint density of states calculations based on ab initio estimates of the electronic structure in both the low temperature monoclinic and the high temperature orthorhombic structure. Below T c , the RIXS energy-momentum map shows a minimal gap at the Brillouin zone center (~0.16 eV), conforming that Ta 2 NiSe 5 possesses a direct band gap in its low temperature ground state. However, inside the gap, no signature of anticipated collective modes with an energy scale comparable to the gap size can be identified. Upon increasing the temperature to above T c , whereas the gap at the zone center closes, the RIXS map at finite momenta still possesses the gross features of the low temperature map, suggesting a substantial mixing between the Ta and Ni orbits in the conduction and valence bands, which does not change substantially across the phase transition. Our experimental observations and comparison to the theoretical calculations lend further support that the phase transition and the corresponding gap opening in Ta 2 NiSe 5 is largely structural by nature with possible minor contribution from the putative exciton condensate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Transport, correlations, and chaos in a classical disordered anharmonic chain

Here, we explore transport properties in a disordered nonlinear chain of classical harmonic oscillators, and thereby identify a regime exhibiting behavior analogous to that seen in quantum many-body-localized systems. Through extensive numerical simulations of this system connected at its ends to heat baths at different temperatures, we computed the heat current and the temperature profile in the nonequilibrium steady state as a function of system size $\textit{N}$, disorder strength Δ, and temperature $\textit{T}$. The conductivity $κ_N$, obtained for finite length ($\textit{N}$), saturates to a value $κ_∞$ > 0 in the large $\textit{N}$ limit, for all values of disorder strength Δ and temperature $\textit{T}$ > 0. We show evidence that for any Δ > 0 the conductivity goes to zero faster than any power of $\textit{T}$ in the ($\textit{T}$/Δ) → 0 limit, and find that the form $κ_∞$ ~ $e^{{–B|\text{ln}(CΔ/T)|}^{3}}$ fits our data. This form has earlier been suggested by a theory based on the dynamics of multioscillator chaotic islands. The finite-size effect can be $κ_N < κ_∞$ due to boundary resistance when the bulk conductivity is high (the weak disorder case), or $κ_N > κ_∞$ due to direct bath-to-bath coupling through bulk localized modes when the bulk is weakly conducting (the strong disorder case). We also present results on equilibrium dynamical correlation functions and on the role of chaos on transport properties. Finally, we explore the differences in the growth and propagation of chaos in the weak and strong chaos regimes by studying the classical version of the out-of-time-ordered commutator.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Multi-material hydrodynamics with algebraic sharp interface capturing

A finite volume method for Eulerian multi-material hydrodynamics with sharp interface capturing is presented here. The pressure-temperature non-equilibrium multi-material system with finite-rate pressure relaxation in mixed-cells is considered here. This pressure closure facilitates material-property-dependent pressure relaxation, rather than instantaneous pressure equilibration, which in turn allows the use of unsplit high-order time-integrators. A modified tangent of hyperbola for interface capturing (THINC) method is used to reconstruct multi-material (> 2) interfaces, on three-dimensional unstructured meshes. A simple modification which extends the THINC reconstruction to interfaces between more than two materials is proposed. It is demonstrated that the modified THINC can capture multi-material interfaces within 2–4 tetrahedral cells. Since no geometric reconstructions are required by the THINC method, the presented multi-material method is algorithmically simple, and computationally efficient. Consistent reconstructions of conserved quantities at material interfaces ensure that conservation and closure laws are satisfied at the discrete level. Through a suite of test problems solved on unstructured meshes, it is demonstrated that the presented method is a promising candidate for accurate and efficient multi-material hydrodynamics computations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Spin transport of a doped Mott insulator in moiré heterostructures

Moiré superlattices of semiconducting transition metal dichalcogenide heterobilayers are model systems for investigating strongly correlated electronic phenomena. Specifically, WSe 2 /WS 2 moiré superlattices have emerged as a quantum simulator for the two-dimensional extended Hubbard model. Experimental studies of charge transport have revealed correlated Mott insulator and generalized Wigner crystal states, but spin transport of the moiré heterostructure has not yet been sufficiently explored. Here, we use spatially and temporally resolved circular dichroism spectroscopy to directly image the spin transport as a function of carrier doping and temperature in WSe 2 /WS 2 moiré heterostructures. We observe diffusive spin transport at all hole concentrations at 11 Kelvin — including the Mott insulator at one hole per moiré unit cell — where charge transport is strongly suppressed. At elevated temperatures the spin diffusion constant remains unchanged in the Mott insulator state, but it increases significantly at finite doping away from the Mott state. The doping- and temperature-dependent spin transport can be qualitatively understood using a t–J model, where spins can move via the hopping of spin-carrying charges and via the exchange interaction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Nature of temperature chaos in spin glasses

Temperature chaos (TC) in spin glasses has been claimed to exist no matter how small the temperature change, Δ⁢T. However, experimental studies have exhibited a finite value of Δ⁢T for a transition to TC. This paper explores the onset of TC with much higher resolution than before and over a larger temperature range. We find that TC is always present, though small at the smallest Δ⁢T that we can reliably measure. However, it grows rapidly as Δ⁢T increases, the region of rapid growth coinciding with the Δ⁢T predicted from renormalization group arguments and observed experimentally. Here, we are able to transcend the full range of TC, from the completely reversible state to one that is maximally decorrelated from the initially prepared state.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Evaluation of High-Temperature Martensitic Steels for Heavy-Duty Diesel Piston Applications

Five different commercially available high-temperature martensitic steels were evaluated for use in a heavy-duty diesel engine piston application and compared to existing piston alloys 4140 and microalloyed steel 38MnSiVS5 (MAS). Finite element analyses (FEA) were performed to predict the temperature and stress distributions for severe engine operating conditions of interest, and thus aid in the selection of the candidate steels. Complementary material testing was conducted to evaluate the properties relevant to the material performance in a piston. The elevated temperature strength, strength evolution during thermal aging, and thermal property data were used as inputs into the FEA piston models. Additionally, the long-term oxidation performance was assessed relative to the predicted maximum operating temperature for each material using coupon samples in a controlled-atmosphere cyclic-oxidation test rig. A current commercial steel piston alloy, quenched and tempered martensitic steel 4140, was tested in a single-cylinder research engine for a baseline oxidation and mechanical performance assessment using an abbreviated (50h) durability test plan. The predicted suitability of a candidate piston material in an engine is primarily based on its elevated temperature strength, oxidation resistance, and the complex influence of thermal conductivity, the latter of which is substantially lower for the candidate materials considered in this research relative to the traditional alloys. Although the lower thermal conductivity causes the candidate alloys to operate in higher temperature ranges under identical engine operating conditions and piston geometries, increasing the likelihood of partially or completely negating their strength and oxidation resistance advantages relative to 4140 and MAS steels, this evaluation indicates that several of the candidate piston alloys are predicted to enable improved oxidation resistance under more severe engine operating conditions relative to the current piston materials. However, further evaluation is required to determine if the elevated temperature fatigue strength and durability of these alloys are suitable for more severe engine conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A REDUCED ORDER MODELING APPROACH TO PROBABILISTIC CREEP-DAMAGE PREDICTIONS IN FINITE ELEMENT ANALYSIS

This paper introduces a computationally efficient Reduced Order Modeling (ROM) approach for the probabilistic prediction of creep-damage failure. Component-level probabilistic simulations are needed to assess the reliability and safety of high-temperature components. Full-scale probabilistic creep-damage modeling in finite element (FE) approach is computationally expensive requiring many hundreds of simulations to replicate the uncertainty of component failure. To that end, ROM is proposed to minimize the elevated computational cost while controlling the loss of accuracy. It is proposed that full-scale probabilistic simulations can be completed in 1D at a reduced cost, the extremum conditions extracted, and those conditions applied for lower-cost 2D/3D probabilistic simulations of components that capture the mean and uncertainty of failure. The probabilistic Sine-hyperbolic (Sinh) model is selected which in previous work was calibrated to alloy 304 stainless steel. The Sinh model includes probability density functions (pdfs) for test condition (stress and temperature), initial damage (i.e. microstructure), and material properties uncertainty. The Sinh model is programmed into ANSYS finite element software using the USERCREEP.F material subroutine. First, the Sinh model and FE code are subject to verification and validation to ensure the accuracy of the simulations. Numerous Monte Carlo simulations are executed in a 1D model to generate probabilistic creep deformation, damage, and rupture data. This data is analyzed and the probabilistic parameters corresponding to extreme creep response are extracted. The ROM concept is applied where only the extreme conditions are applied in the 2D probabilistic prediction of a component. The probabilistic predictions between the 1D and 2D geometry is compared to assess ROM for creep. The accuracy of the probabilistic prediction employing the ROM approach will potentially reduce the time and cost of simulating complex engineering systems. Future studies will introduce multi-stage Sinh, stochasticity, and spatial uncertainty for improved prediction.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mesoscale modeling of microstructure-dependent thermal conductivity in U-Zr fuels

In uranium-zirconium (U-Zr) based metallic fuels, different phases can form at different compositions and temperatures. Typically, lamellar δ-UZr 2 and α-U phases are the dominant microstructures in U-rich U-Zr alloys at temperatures below 880 K. In this work, a finite element method based mesoscale modeling technique is used to calculate the effective thermal conductivities of such heterogeneous microstructures, using the thermal conductivities of two individual phases and their interphase thermal resistance (Kapitza resistance) as input parameters. The Kapitza resistance between δ-UZr 2 and α-U is determined at different temperatures, which shows an approximately T 3 dependence in the temperature range between 300 and 800 K. In addition, the Kapitza resistance exhibits a strong dependence on the aspect ratio of the δ-UZr 2 phase. Further, an analytical model is therefore developed to quantify the effects of both temperature and δ-UZr 2 aspect ratio on the Kapitza resistance. Using this newly developed Kapitza resistance model, the effective thermal conductivities of a number of δ-UZr 2 + α-U heterogeneous microstructures in U-Zr alloys, including non-lamellar microstructures, can be estimated accurately.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

A Poisson–Nernst–Planck Model of Ion Transport and Interface Segregation in Metal–Insulator–Semiconductor Structures and Solar Cells

A numerical model that describes the transport of mobile ionic species in metal–insulator–semiconductor (MIS) and photovoltaic (PV) devices subject to temperature and voltage stress is presented. The finite element method (FEM) is used to solve the Nernst–Planck equation while imposing Poisson's equation self-consistently as a restriction for the electrostatic potential. This allows the contribution of the ionic species to the potential to be taken into account. Using a variational formulation eases the implementation of diverse boundary conditions, including the incorporation of segregation kinetics at the device interfaces. Segregation across the dielectric–semiconductor interface is relevant to modeling the electronic device degradation in systems where contamination reaches the semiconductor. The model in closed systems with no-flux boundary conditions is validated first. In the limiting case of low contamination levels with respect to the gate bias, the FEM solution matches analytically derived approximations. Then, the implementation is broadened to include an open boundary at the dielectric–semiconductor interface to account for leakage of ions. The predicted time dependence of the flatband voltage in Na-contaminated MIS test structures agrees well with measurements. This model successfully captures the role of long-range ion transport at concentrations of relevance to electronic and PV device instability and neuromorphic computing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Enhancing the efficiency of time-dependent density functional theory calculations of dynamic response properties

X-ray Thomson scattering (XRTS) constitutes an essential technique for diagnosing material properties under extreme conditions, such as high pressures and intense laser heating. Time-dependent density functional theory (TDDFT) is one of the most accurate available ab initio methods for modeling XRTS spectra, as well as a host of other dynamic material properties. However, strong thermal excitations, along with the need to account for variations in temperature and density as well as the finite size of the detector significantly increase the computational cost of TDDFT simulations compared to ambient conditions. In this work, we present a broadly applicable method for optimizing and enhancing the efficiency of TDDFT calculations. Our approach is based on a one-to-one mapping between the dynamic structure factor and the imaginary time density–density correlation function, which naturally emerges in Feynman’s path integral formulation of quantum many-body theory. Specifically, we combine rigorous convergence tests in the imaginary time domain with a constraints-based attenuation of narrow-band fluctuations to improve the efficiency of TDDFT modeling without the introduction of any significant bias. As a result, we can report a speed-up by up to an order of magnitude, thus substantially reducing the burden of computational cost required for XRTS analysis.

Moldabekov, Zhandos A. [Helmholtz-Zentrum Dresden-↗
DOE OSTI2021

Phase behaviours of superionic water at planetary conditions

Most water in the Universe may be superionic, and its thermodynamic and transport properties are crucial for planetary science but difficult to probe experimentally or theoretically. We use machine learning and free-energy methods to overcome the limitations of quantum mechanical simulations and characterize hydrogen diffusion, superionic transitions and phase behaviours of water at extreme conditions. Furthermore, we predict that close-packed superionic phases, which have a fraction of mixed stacking for finite systems, are stable over a wide temperature and pressure range, whereas a body-centred cubic superionic phase is only thermodynamically stable in a small window but is kinetically favoured. Our phase boundaries, which are consistent with existing—albeit scarce—experimental observations, help resolve the fractions of insulating ice, different superionic phases and liquid water inside ice giants.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Mutual Inductance Level Sensor for Use in Liquid Metals

Electromagnetic instrumentation capable of measuring the level of liquid metal has been developed at Argonne National Laboratory’s (ANL) Mechanisms Engineering Test Loop (METL). The mutual inductance level sensor (MILS) utilizes the electromagnetic coupling between two coil conductors and a surrounding liquid metal to determine the level of the liquid metal. Mineral insulated cables wrapped on a stainless steel core provide a durable sensor construction. The use of a sealed stainless steel thimble isolates the sensor from the high-temperature liquid metal, allowing for easy sensor maintenance. Modern digital electronics allow for reliable and accurate operation of the sensor. Two sensor variations have been designed and fabricated, and the first variation has seen extensive testing in a non-sodium testing stand as well as in the high-temperature sodium environment of METL. Electromagnetic finite-element analysis studies have been performed using the COMSOL Magnetic Fields Solver. Regular operation of the MILS will commence following in-situ calibration of the sensors in the METL environment.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Sound velocities and thermal equation of state of fcc -iron-nickel alloys at high pressure and high temperature: Implications for the cores of Moon and several planets

Fcc-Fe-Ni alloy is believed to be the most dominant solid constitute of moderate-sized terrestrial planetary cores. Investigating the physical properties, especially the density and sound velocity of Fe-Ni alloys and comparing them with seismic observations is an indispensable approach to constructing compositional models for planetary interiors. In this study, we conducted sound velocity measurements on Fe-Ni alloys with 10 wt.% and 20 wt.% Ni up to ∼13.5 GPa and 1073 K, using the ultrasonic interferometry technique in a multi-anvil apparatus in conjunction with synchrotron radiation. By fitting the experimental data to finite strain equations, the bulk and shear moduli and their pressure and temperature derivatives are derived, yielding K S0 =145.8(14) GPa, G 0 = 73.2(7) GPa, K S0 ’ = 5.89(24), G 0 ’ = 2.89(8), (∂K S /∂T) P = -0.0181(12) GPa/K and (∂G/∂T) P = -0.0393(10) GPa/K for fcc-Fe 80 Ni 20 . An examination of the density-velocity relationship shows that compressional wave velocity is insensitive to temperature within the current pressure and temperature range, while shear wave velocity exhibits a large reduction with increasing temperature. Here, extrapolation of the sound velocities following the finite strain theories suggests that much slower Vs should be expected at pressure and temperature conditions corresponding to those of the lunar core. Possible core density and velocity profiles for other moderate planets and satellites, such as Mars, Mercury, and Ganymede are also calculated.

Equation of state↗
DOE OSTI2020

GPHS Module Pre-Impact test Temperature Prediction with ANSYS [PowerPoint]

The purpose of the project was to: Develop a finite element thermal model of the General Purpose Heat Source (GPHS) Module loaded with four fueled clads; Perform steady state analysis to validate the thermal model via energy balance; Perform transient thermal analysis to predict clad temperatures at various times; and, Transient model results will be used to inform module soak time needed to reach a desired clad temperature prior to impact.

42 ENGINEERING↗