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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 OSTI2024

Influence of disorder on antidot vortex Majorana states in three-dimensional topological insulators

Topological insulator/superconductor two-dimensional heterostructures are promising candidates for realizing topological superconductivity and Majorana modes. In these systems, a vortex pinned by a prefabricated antidot in the superconductor can host Majorana zero-energy modes (MZMs), which are exotic quasiparticles that may enable quantum information processing. However, a major challenge is to design devices that can manipulate the information encoded in these MZMs. One of the key factors is to create small and clean antidots, so the MZMs, localized in the vortex core, have a large gap to other excitations. If the antidot is too large or too disordered, the level spacing for the subgap vortex states may become smaller than temperature. In this paper, we numerically investigate the effects of disorder, chemical potential, and antidot size on the subgap vortex spectrum, using a two-dimensional effective model of the topological insulator surface. Our model allows us to simulate large system sizes with vortices up to 1.8 µ⁢m in diameter (with a 6 nm lattice constant). We also compare our disorder model with the transport data from existing experiments. As a result, we find that the spectral gap can exhibit a nonmonotonic behavior as a function of disorder strength, and that it can be tuned by applying a gate voltage.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Interaction Effects on the Dynamical Anderson Metal-Insulator Transition Using Kicked Quantum Gases

Understanding the interplay of interaction and disorder in quantum transport poses long-standing scientific challenges for theory and experiment. While highly controlled ultracold atomic platforms combining atomic interactions with spatially disordered lattices have led to remarkable advances, the extension of such controlled studies to phenomena in high-dimensional disordered systems, such as the three-dimensional Anderson metal-insulator transition has been limited. Kicked quantum gases provide an alternate experimental platform that captures the Anderson model in momentum space and features dynamical localization as the analog of Anderson localization. Here, we utilize a momentum space lattice platform using quasiperiodically kicked ultracold atomic gases to experimentally investigate interaction effects on the three-dimensional dynamical Anderson metal-insulator transition. Here, we observe interaction-driven subdiffusion and a divergence of delocalization onset time on approaching the phase boundary. Mean-field numerical simulations show qualitative agreement with experimental observations, but with significant quantitative deviations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Coupled Lindblad Pseudomode Theory for Simulating Open Quantum Systems

Coupled Lindblad pseudomode theory is a promising approach for simulating non-Markovian quantum dynamics on both classical and quantum platforms, with dynamics that can be realized as a quantum channel. We provide theoretical evidence that the number of coupled pseudomodes only needs to scale as polylog⁡(𝑇/𝜖) in the simulation time 𝑇 and precision 𝜖. Inspired by the realization problem in control theory, we also develop a robust numerical algorithm for constructing the coupled modes that avoid the nonconvex optimization required by existing approaches. We demonstrate the effectiveness of our method by computing population dynamics and absorption spectra for the spin-boson model. Furthermore, this Letter provides a significant theoretical and computational improvement to the coupled Lindblad framework, which impacts a broad range of applications from classical simulations of quantum impurity problems to quantum simulations on near-term quantum platforms.

Anderson impurity model↗
DOE OSTI2023

Semiconductor Nanostructures by Scientific Design (Final Technical Report)

We developed and used quantum simulation techniques to predict structural, electronic, optical and thermal properties affecting the scientific design of semiconductor nanostructures. We focused on the study of surfaces and interfaces at the nanoscale, in particular embedding and solvation of semiconductor nanoparticles, and provided a microscopic description of nanostructured materials in realistic environments, directly comparable with experimental conditions. We addressed three major problems: (i) the design of realistic structural models of integrated nanostructures, e.g. quantum dots embedded in solid matrices and nanostructures immersed in fluids; (ii) the development of efficient and accurate calculations to describe the excited state properties of nanostructures, beyond standard Density Functional Theory, so as to understand and predict electronic properties involved in renewable energy applications, for example solar conversion devices. In particular we developed and used methods based on a many body perturbation theory. (iii) the development of calculations of heat transport properties of nanostructured materials, for thermoelectric applications, including predictive calculations of thermal and electrical conductivity and of Seebeck coefficients. Specifically, we developed and used methods based on the Boltzmann transport equation and molecular dynamics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Scalable Interpolation on GPUs for Thermal Fluids Applications

The need for efficient interpolation arises in many use cases for spectral element simulations. Towards this end, we present a fast and robust GPU-enable interpolation utility for NekRS, a spectral-element, Navier-Stokes solver. This utility is based on the findpts and findpts eval routines from the gslib library. To demonstrate the functionality, we added support for particle tracking. The GPU implementation of the interpolation allows for tracking 100 times more particles for the same computational cost.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1999

Multi-Dimensional Quantum Tunneling and Transport Using the Density-Gradient Model

We show that quantum effects are likely to significantly degrade the performance of MOSFETs (metal oxide semiconductor field effect transistor) as these devices are scaled below 100 nm channel length and 2 nm oxide thickness over the next decade. A general and computationally efficient electronic device model including quantum effects would allow us to monitor and mitigate these effects. Full quantum models are too expensive in multi-dimensions. Using a general but efficient PDE solver called PROPHET, we implemented the density-gradient (DG) quantum correction to the industry-dominant classical drift-diffusion (DD) model. The DG model efficiently includes quantum carrier profile smoothing and tunneling in multi-dimensions and for any electronic device structure. We show that the DG model reduces DD model error from as much as 50% down to a few percent in comparison to thin oxide MOS capacitance measurements. We also show the first DG simulations of gate oxide tunneling and transverse current flow in ultra-scaled MOSFETs. The advantages of rapid model implementation using the PDE solver approach will be demonstrated, as well as the applicability of the DG model to any electronic device structure.

Biegel, Bryan A.↗
DOE OSTI2023

Verification and benchmarking relativistic electron beam transport through a background gas

It is necessary to establish confidence in high-consequence codes containing an extensive suite of physics algorithms in the regimes of interest. Verification problems allow code developers to assess numerical accuracy and increase confidence that specific sets of model physics were implemented correctly in the code. The two main verification techniques are code verification and solution verification. In this work, we present verification problems that can be used in other codes to increase confidence in simulations of relativistic beam transport. Specifically, we use the general plasma code EMPIRE to model and compare with the analytical solution to the evolution of the outer radial envelope of a relativistic charged particle beam. Additionally, we also outline a benchmark test of a relativistic beam propagating through a vacuum and pressurized gas cell, and present the results between EMPIRE and the hybrid code GAZEL. Further, we discuss the subtle errors that were caught with these problems and detail lessons learned.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2005

Event Generators for Simulating Heavy Ion Interactions of Interest in Evaluating Risks in Human Spaceflight

Simulating the Space Radiation environment with Monte Carlo Codes, such as FLUKA, requires the ability to model the interactions of heavy ions as they penetrate spacecraft and crew member's bodies. Monte-Carlo-type transport codes use total interaction cross sections to determine probabilistically when a particular type of interaction has occurred. Then, at that point, a distinct event generator is employed to determine separately the results of that interaction. The space radiation environment contains a full spectrum of radiation types, including relativistic nuclei, which are the most important component for the evaluation of crew doses. Interactions between incident protons with target nuclei in the spacecraft materials and crew member's bodies are well understood. However, the situation is substantially less comfortable for incident heavier nuclei (heavy ions). We have been engaged in developing several related heavy ion interaction models based on a Quantum Molecular Dynamics-type approach for energies up through about 5 GeV per nucleon (GeV/A) as part of a NASA Consortium that includes a parallel program of cross section measurements to guide and verify this code development.

Wilson, Thomas L.↗
NASA NTRS2010

Overview of the Graphical User Interface for the GERMcode (GCR Event-Based Risk Model)

The descriptions of biophysical events from heavy ions are of interest in radiobiology, cancer therapy, and space exploration. The biophysical description of the passage of heavy ions in tissue and shielding materials is best described by a stochastic approach that includes both ion track structure and nuclear interactions. A new computer model called the GCR Event-based Risk Model (GERM) code was developed for the description of biophysical events from heavy ion beams at the NASA Space Radiation Laboratory (NSRL). The GERMcode calculates basic physical and biophysical quantities of high-energy protons and heavy ions that have been studied at NSRL for the purpose of simulating space radiobiological effects. For mono-energetic beams, the code evaluates the linear-energy transfer (LET), range (R), and absorption in tissue equivalent material for a given Charge (Z), Mass Number (A) and kinetic energy (E) of an ion. In addition, a set of biophysical properties are evaluated such as the Poisson distribution of ion or delta-ray hits for a specified cellular area, cell survival curves, and mutation and tumor probabilities. The GERMcode also calculates the radiation transport of the beam line for either a fixed number of user-specified depths or at multiple positions along the Bragg curve of the particle. The contributions from primary ion and nuclear secondaries are evaluated. The GERMcode accounts for the major nuclear interaction processes of importance for describing heavy ion beams, including nuclear fragmentation, elastic scattering, and knockout-cascade processes by using the quantum multiple scattering fragmentation (QMSFRG) model. The QMSFRG model has been shown to be in excellent agreement with available experimental data for nuclear fragmentation cross sections, and has been used by the GERMcode for application to thick target experiments. The GERMcode provides scientists participating in NSRL experiments with the data needed for the interpretation of their experiments, including the ability to model the beam line, the shielding of samples and sample holders, and the estimates of basic physical and biological outputs of the designed experiments. We present an overview of the GERMcode GUI, as well as providing training applications.

Kim, Myung-Hee Y.↗
DOE OSTI2022

Influence of nuclear quantum effects on the electronic properties of amorphous carbon

We carry out quantum simulations to study the physical properties of diamond-like amorphous carbon by coupling first-principles molecular dynamics with a quantum thermostat, and we analyze multiple samples representative of different defective sites present in the disordered network. We show that quantum vibronic coupling is critical in determining the electronic properties of the system, in particular its electronic and mobility gaps, while it has a moderate influence on the structural properties. We find that despite localized electronic states near the Fermi level, the quantum nature of the nuclear motion leads to a renormalization of the electronic gap surprisingly similar to that found in crystalline diamond. We also discuss the notable influence of nuclear quantum effects on band-like and variable-hopping mechanisms contributing to electrical conduction. Our calculations indicate that methods often used to evaluate electron–phonon coupling in ordered solids are inaccurate to study the electronic and transport properties of amorphous semiconductors composed of light atoms.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

High-Fidelity Accelerated Design of High-performance Electrochemical Systems

Large-scale electrification is vital to addressing the climate crisis, but several scientific and technological challenges remain to fully electrify both the chemical industry and transportation. In both of these areas, new electrochemical materials will be critical, but their development currently relies heavily on human-time-intensive experimental trial and error and computationally expensive first-principles, meso-scale and continuum simulations. To accelerate this process, our team has developed the AutoMat platform. AutoMat can accelerate development of new electrochemical materials along two avenues: first, automated input generation and management of simulations at multiple lengthscales as well as “handoff” of outputs from one lengthscale as inputs to the next; and second, replacement of the most computationally intensive simulation processes with machine-learned surrogate models. The crux of our team’s effort was not “reinventing the wheel” by developing entirely new techniques, but rather building a “superhighway” that allows existing state-of-the-art techniques to run faster and more smoothly than before. AutoMat can utilize tools spanning from first-principles quantum chemistry computations to automated robotic experimentation, and is driven by design space search techniques to reduce the number of iterations through the full simulation loop by rapidly targeting promising regions of design spaces such as single-atom alloy catalysts or blends of liquid electrolytes.

25 ENERGY STORAGE↗
NASA NTRS2010

Overview of the Graphical User Interface for the GERM Code (GCR Event-Based Risk Model

The descriptions of biophysical events from heavy ions are of interest in radiobiology, cancer therapy, and space exploration. The biophysical description of the passage of heavy ions in tissue and shielding materials is best described by a stochastic approach that includes both ion track structure and nuclear interactions. A new computer model called the GCR Event-based Risk Model (GERM) code was developed for the description of biophysical events from heavy ion beams at the NASA Space Radiation Laboratory (NSRL). The GERM code calculates basic physical and biophysical quantities of high-energy protons and heavy ions that have been studied at NSRL for the purpose of simulating space radiobiological effects. For mono-energetic beams, the code evaluates the linear-energy transfer (LET), range (R), and absorption in tissue equivalent material for a given Charge (Z), Mass Number (A) and kinetic energy (E) of an ion. In addition, a set of biophysical properties are evaluated such as the Poisson distribution of ion or delta-ray hits for a specified cellular area, cell survival curves, and mutation and tumor probabilities. The GERM code also calculates the radiation transport of the beam line for either a fixed number of user-specified depths or at multiple positions along the Bragg curve of the particle. The contributions from primary ion and nuclear secondaries are evaluated. The GERM code accounts for the major nuclear interaction processes of importance for describing heavy ion beams, including nuclear fragmentation, elastic scattering, and knockout-cascade processes by using the quantum multiple scattering fragmentation (QMSFRG) model. The QMSFRG model has been shown to be in excellent agreement with available experimental data for nuclear fragmentation cross sections, and has been used by the GERM code for application to thick target experiments. The GERM code provides scientists participating in NSRL experiments with the data needed for the interpretation of their experiments, including the ability to model the beam line, the shielding of samples and sample holders, and the estimates of basic physical and biological outputs of the designed experiments. We present an overview of the GERM code GUI, as well as providing training applications.

Kim, Myung-Hee↗
DOE OSTI2021

SU(4) Chiral Spin Liquid, Exciton Supersolid, and Electric Detection in Moiré Bilayers

We propose a moiré bilayer as a platform where exotic quantum phases can be stabilized and electrically detected. Moiré bilayers consist of two separate moiré superlattice layers coupled through the interlayer Coulomb repulsion. In the small distance limit, an SU(4) spin can be formed by combining layer pseudospin and the real spin. As a concrete example, we study an SU(4) spin model on triangular lattice in the fundamental representation. By tuning a three-site ring exchange term K ~ ( t 3 /U 2 ), we find the SU(4) symmetric crystallized phase and an SU (4) 1 chiral spin liquid at the balanced filling. We also predict two different exciton supersolid phases with interlayer coherence at imbalanced filling under displacement field. Especially, the system can simulate an SU(2) Bose-Einstein condensation by injecting interlayer excitons into the magnetically ordered Mott insulator at the layer polarized limit. Smoking gun evidences of these phases can be obtained by measuring the pseudospin transport in the counterflow channel.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Impact of QCD energy evolution on observables in heavy-ion collisions

Here, we study how the inclusion of energy dependence as dictated by quantum chromodynamic (QCD) small-x evolution equations affects key observables in ultra-relativistic heavy-ion collisions. Specifically, we incorporate JIMWLK evolution into the IP-Glasma framework, which serves as the initial condition for a simulation pipeline that includes viscous relativistic hydrodynamics and a hadronic afterburner. This approach enables a consistent modeling of highly energetic nuclei across varying Bjorken-x values, which are relevant for different collision energies and rapidity regions. In comparison to the standard IP-Glasma setup without small-x evolution, we observe pronounced changes in particle multiplicities and spectral distributions, especially in smaller systems and at the highest available energies. We further explore effects on anisotropic flow observables and correlations between mean transverse momentum and elliptic flow. Our findings underscore the critical role of nonlinear QCD evolution in accurately modeling the early stages of heavy-ion collisions, as well as its implications for extracting transport properties of the quark-gluon plasma.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Observing the onset of pressure-driven K-shell delocalization

The gravitational pressure in many astrophysical objects exceeds one gigabar (one billion atmospheres), creating extreme conditions where the distance between nuclei approaches the size of the K shell. This close proximity modifies these tightly bound states and, above a certain pressure, drives them into a delocalized state. Both processes substantially affect the equation of state and radiation transport and, therefore, the structure and evolution of these objects. Still, our understanding of this transition is far from satisfactory and experimental data are sparse. Here, in this work, we report on experiments that create and diagnose matter at pressures exceeding three gigabars at the National Ignition Facility where 184 laser beams imploded a beryllium shell. Bright X-ray flashes enable precision radiography and X-ray Thomson scattering that reveal both the macroscopic conditions and the microscopic states. The data show clear signs of quantum-degenerate electrons in states reaching 30 times compression, and a temperature of around two million kelvins. At the most extreme conditions, we observe strongly reduced elastic scattering, which mainly originates from K-shell electrons. We attribute this reduction to the onset of delocalization of the remaining K-shell electron. With this interpretation, the ion charge inferred from the scattering data agrees well with ab initio simulations, but it is significantly higher than widely used analytical models predict.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

On the implementation of dislocation reactions in continuum dislocation dynamics modeling of mesoscale plasticity

The continuum dislocation dynamics framework for mesoscale plasticity is intended to capture the dislocation density evolution and the deformation of crystals when subjected to mechanical loading. It does so by solving a set of transport equations for dislocations concurrently with crystal mechanics equations, with the latter being cast in the form of an eigenstrain problem. Incorporating dislocation reactions in the dislocation transport equations is essential for making such continuum dislocation dynamics predictive. A formulation is proposed to incorporate dislocation reactions in the transport equations of the vector density-based continuum dislocation dynamics. This formulation aims to rigorously enforce dislocation line continuity using the concept of virtual dislocations that close all dislocation loops involved in cross slip, annihilation, and glissile and sessile junction reactions. The addition of virtual dislocations enables us to accurately enforce the divergence free condition upon the numerical solution of the dislocation transport equations for all slip systems individually. A set of tests were performed to illustrate the accuracy of the formulation and the solution of the transport equations within the vector density-based continuum dislocation dynamics. Comparing the results from these tests with an earlier approach in which the divergence free constraint was enforced on the total dislocation density tensor or the sum of two densities when only cross slip is considered shows that the new approach yields highly accurate results. Bulk simulations were performed for a face centered cubic crystal based on the new formulation and the results were compared with discrete dislocation dynamics predictions of the same. The microstructural features obtained from continuum dislocation dynamics were also analyzed with reference to relevant experimental observations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Unstable turbulent channel flow response to spanwise-heterogeneous heat fluxes: Prandtl's secondary flow of the third kind

Turbulent secondary flows are defined as Prandtl's secondary flow of the first or second kind, the former produced by stretching and/or tilting of vorticity, the latter produced via spatial heterogeneity of Reynolds stresses. Both mechanisms are instantaneously active within inertia-dominated wall turbulence; Reynolds stress spatial heterogeneity is required for Reynolds-averaged secondary flows. Spanwise-variable surface roughness can induce turbulent stress spatial heterogeneity in the spanwise–wall-normal plane and provide sustenance for streamwise-aligned mean secondary flows. Herein, we demonstrate that turbulent secondary flows can also be sustained by spanwise variability in the surface heat flux in unstably stratified turbulent channels, defined hereafter as Prandtl's secondary flow of the third kind. Support for this mechanism is established with scaling arguments, while large-eddy simulation is used to model inertia-dominated channel turbulence responding to a lower boundary with uniform aerodynamic/hydrodynamic roughness but spanwise-variable surface heat flux. Transport equations for streamwise vorticity and turbulent kinetic energy, k, outline the conditions needed for third-kind production: shear and buoyancy production over the elevated heat flux regions necessitates lateral entrainment of low- k fluid, inducing mean counter-rotating secondary cells aligned such that upwelling and downwelling occur over the high and low heat flux regions, respectively. Buoyancy-driven production of k alters aggregate flow response and thus is a distinctly different mechanism responsible for sustenance of secondary flows.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Interactions Enhance Ramp Reversal Memory in Locally Phase Separated Materials

The ramp-reversal memory (RRM) effect in metal–insulator transition metal oxides (TMOs), a non-volatile resistance change induced by repeated temperature cycling, has attracted considerable interest in neuromorphic computing and non-volatile memory devices. Our previous defect motion model successfully explained RRM in vanadium dioxide (VO 2 ), capturing observed critical temperature shifts and memory accumulation throughout the sample. However, this approach lacked interactions between metallic and insulating domains. Here, we extend our model by combining a correlated Random Field Ising Model with defect diffusion-segregation, enabling accurate hysteresis modeling while predicting the relationship between RRM and domain interactions. Our simulations demonstrate that the maximum RRM occurs when the turnaround temperature approaches the inflection point. This peak in RRM vs. turnaround temperature is consistent with prior transport measurements, as well as our own optical measurements reported here. Significantly, we find that increasing nearest-neighbor interactions enhances the maximum memory effect, thus providing a clear mechanism for optimizing RRM performance. Since our model employs minimal assumptions, we predict that RRM should be a widespread phenomenon in materials exhibiting patterned phase coexistence of electronic domains. This work not only advances fundamental understanding of memory behavior in TMOs but also establishes a much-needed theoretical framework for optimizing device applications.

36 MATERIALS SCIENCE↗