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Results for “Lattice Integrable Models”

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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Low-current field-assisted assembly of copper nanoparticles for current collectors

Current collectors are essential features of batteries and many other electronic devices being responsible for efficient charge transport to active electrode materials. Three-dimensional (3D), high surface area current collectors considerably improve the performance of cathodes and anodes in batteries, but their technological implementation is impeded by the complexity of their preparation, which needs to be simple, fast, and energy efficient. In this paper we demonstrate that field-stimulated assembly of ~3 nm copper nanoparticles (NPs) enables the preparation of porous Cu NP films. The use of NP dispersions enables 30× reduction of the deposition current for making functional 3D coatings. In addition to high surface area, lattice-to-lattice connectivity in the self-assembly of NPs in 3D structures enables fast charge transport. The mesoscale dimensions of out-of-plane features and the spacing between them in Cu films made by field-stimulated self-assembly of NPs provides promising morphology for current collection in lithium ion batteries (LIBs). Half-cell electrochemical models based on self-assembled films show improved specific capacity, total capacity, and cycling performance compared to traditional flat and other 3D current collectors. While integration of active electrode material into the 3D topography of the current collector needs to be improved, this study indicates that self-assembled NP films represent a viable manufacturing approach for 3D electrodes.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Studies of scattering mechanisms in gate tunable InAs/(Al,Ga)Sb two dimensional electron gases

A study of scattering mechanisms in gate tunable two dimensional electron gases confined to InAs/(Al,Ga)Sb heterostructures with varying interface roughness and dislocation density is presented. By integrating an insulated gate structure the evolution of the low temperature electron mobility and single-particle lifetime was determined for a previously unexplored density regime, 10{sup 11}–10{sup 12 }cm{sup −2}, in this system. Existing theoretical models were used to analyze the density dependence of the electron mobility and single particle lifetime in InAs quantum wells. Scattering was found to be dominated by charged dislocations and interface roughness. It was demonstrated that the growth of InAs quantum wells on nearly lattice matched GaSb substrate results in fewer dislocations, lower interface roughness, and improved low temperature transport properties compared to growth on lattice mismatched GaAs substrates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Lithium's low-temperature phase transitions: Insights into quantum lattice dynamics and superconductivity

The large lattice dynamics of lithium, driven by its low atomic mass, results in energetically similar structures and significant isotope effects under pressure, posing challenges to current theoretical models. Above 20 GPa and at low temperatures, lithium's electronic properties deviate from simple metallic behavior, with superconductivity emerging in a complex, pressure-dependent manner, alongside an unusual isotope effect. The structural phases of 7 Li reported under these conditions are inconsistent across studies, and the structures of 6 Li remain unexamined. These gaps limit our understanding of the effects of pressure on lithium's electronic properties and the role of quantum lattice effects on its structural behavior under pressure. Here, we integrate experimental and theoretical approaches to investigate the low-temperature structural phase boundaries in lithium isotopes. We map the structural phase diagram of 7 Li from 5 to 55 GPa and 15–75 K, identifying the sequence fcc → ℎ⁡R⁢1 → cI16. A pronounced isotope effect is observed, with 6 Li shifting the fcc → ℎ⁡R⁢1 phase boundary to lower pressures at 15 K. Density functional theory calculations further clarify how these structural changes affect superconducting properties, particularly emphasizing the role of the fcc → ℎ⁡R⁢1 transition in lithium's superconductivity. Furthermore, our findings offer insights into the unique behavior of lithium isotopes under pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Relationship between Mobility and Lattice Strain in Electrochemically Doped Poly(3-hexylthiophene)

Conjugated semiconducting polymers, such as poly(3-hexylthiophene) (P3HT), are poised to play an integral role in the development of organic electronic devices; however, their performance is governed by factors that are intrinsically coupled: dopant concentration, carrier mobility, crystal structure, and mesoscale morphology. We utilize synchrotron X-ray scattering and electrochemical impedance spectroscopy to probe the crystal structure and electronic properties of P3HT in situ during electrochemical doping. We also show that doping strains the crystalline domains, coincident with an exponential increase in hole mobility. We believe these observations provide guidance for the development of improved theoretical models for charge transport in semiconducting polymers.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Limited and time-delayed internal resource allocation generates oscillations and chaos in the dynamics of citrus crops

Alternate bearing or masting is a yield variability phenomenon in perennial crops. The complex dynamics in this phenomenon have stimulated much ecological research. Motivated by data from an eight-year experiment with forty-eight individual trees, we explored the mechanism inherent to these dynamics in Satsuma mandarin (Citrus unshiu Marc.). By integrating high-resolution imaging technology, we found that the canopy structure and reproduction output of individual citrus crops are mutually dependent on each other. Furthermore, it was revealed that the mature leaves in early season contribute their energy to the fruiting of the current growing season, whereas the younger leaves show a delayed contribution to the next growing season. We thus hypothesized that the annual yield variability might be caused by the limited and time-delayed resource allocation in individual plants. A novel lattice model based on this hypothesis demonstrates that this pattern of resource allocation will generate oscillations and chaos in citrus yield.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Nucleon tomography and total angular momentum of valence quarks from synergy between lattice QCD and elastic scattering data

We present an exploratory work on integrating lattice-QCD results with experimental data for elastic scattering. Within the framework of generalized parton distributions, this approach allows for the extraction of detailed information about nucleon tomography and the total angular momentum carried by valence quarks. To accomplish this reliably, we introduce a new quantity, the “double ratio,” which significantly reduces the systematic uncertainties inherent in lattice QCD computations. Moreover, we introduce a “shadow” term in the extraction procedure, which is sensitive only to lattice-QCD results. This term allows us to investigate the model dependence of the extraction, providing a more flexible description of the nucleon that goes beyond the previously considered bell-shaped distribution.

Lattice QCD↗
DOE OSTI2023

Combining machine-learned and empirical force fields with the parareal algorithm: application to the diffusion of atomistic defects

We numerically investigate an adaptive version of the parareal algorithm in the context of molecular dynamics. This adaptive variant has been originally introduced in [1]. We focus here on test cases of physical interest where the dynamics of the system is modelled by the Langevin equation and is simulated using the molecular dynamics software LAMMPS. In this work, the parareal algorithm uses a family of machine-learning spectral neighbor analysis potentials (SNAP) as fine, reference, potentials and embedded-atom method potentials (EAM) as coarse potentials. We consider a self-interstitial atom in a tungsten lattice and compute the average residence time of the system in metastable states. Our numerical results demonstrate significant computational gains using the adaptive parareal algorithm in comparison to a sequential integration of the Langevin dynamics. We also identify a large regime of numerical parameters for which statistical accuracy is reached without being a consequence of trajectorial accuracy.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Nanoscale and Element-Specific Lattice Temperature Measurements Using Core-Loss Electron Energy-Loss Spectroscopy

Measuring nanoscale local temperatures, particularly in vertically integrated and multicomponent systems, remains challenging. Spectroscopic techniques like X-ray absorption and core-loss electron energy-loss spectroscopy (EELS) are sensitive to lattice temperature, but understanding thermal effects is nontrivial. This work explores the potential for nanoscale and element-specific core-loss thermometry by comparing the Si L2,3 edge’s temperature- dependent redshift against plasmon energy expansion thermometry (PEET) in a scanning TEM. Using density functional theory (DFT), time-dependent DFT, and the Bethe−Salpeter equation, we ab initio model both the Si L 2,3 and plasmon redshift. We find that the core-loss redshift occurs due to bandgap reduction from electron−phonon renormalization. Our results indicate that despite lower core-loss signal intensity compared to plasmon features, core-loss thermometry has key advantages and can be more accurate through standard spectral denoising. Specifically, we show that the Varshni equation easily interprets the core-loss redshift for semiconductors, which avoids plasmon spectral convolution for PEET in complex junctions and interfaces. We also find that core-loss thermometry is more accurate than PEET at modeling thermal lattice expansion in semiconductors, unless the specimen’s temperature-dependent dielectric properties are fully characterized. Furthermore, core-loss thermometry has the potential to measure nanoscale heating in multicomponent materials and stacked interfaces with elemental specificity at length scales smaller than the plasmon’s wave function.

Bethe–Salpeter equation↗
DOE OSTI2025

Determining hexavalent chromium transport properties in alkaline nuclear waste using nuclear magnetic resonance spectroscopy

This study focuses on the transport properties of hexavalent chromium, specifically the chromate anion, to improve predictive models and environmental remediation strategies for Cr(VI) migration. Using 53 Cr Nuclear Magnetic Resonance (NMR) spectroscopy, the research quantifies chromate in multicomponent electrolytes replicating nuclear waste conditions at the Hanford Site in Washington State. The consistency of the 53 Cr NMR signal integral with chromate concentration, despite varying matrix compositions, establishes it as a reliable concentration indicator. The transport properties of chromate in an alkaline solution were assessed using relaxation-based measurements via saturation recovery and Carr-Purcell-Meiboom-Gill experiments, determining spin-lattice and spin-spin relaxation times. These measurements, combined with the Bloembergen-Purcell-Pound equation, helped estimate the rotational correlation time and the 53 Cr self-diffusion coefficient using Stokes-Einstein-Debye and Stokes-Einstein equations. Direct measurements were obtained through pulsed field gradient stimulated echo 53 Cr NMR spectroscopy. Monte Carlo simulations further estimated uncertainty propagation. The results enhance comprehension of chromate transport and highlight prospects for identifying transport properties of NMR-active nuclei, traditionally considered unreachable.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2016

The role of chemical structure on the magnetic and electronic properties of Co{sub 2}FeAl{sub 0.5}Si{sub 0.5}/Si(111) interface

We show that Co{sub 2}FeAl{sub 0.5}Si{sub 0.5} film deposited on Si(111) has a single crystal structure and twin related epitaxial relationship with the substrate. Sub-nanometer electron energy loss spectroscopy shows that in a narrow interface region there is a mutual inter-diffusion dominated by Si and Co. Atomic resolution aberration-corrected scanning transmission electron microscopy reveals that the film has B2 ordering. The film lattice structure is unaltered even at the interface due to the substitutional nature of the intermixing. First-principles calculations performed using structural models based on the aberration corrected electron microscopy show that the increased Si incorporation in the film leads to a gradual decrease of the magnetic moment as well as significant spin-polarization reduction. These effects can have significant detrimental role on the spin injection from the Co{sub 2}FeAl{sub 0.5}Si{sub 0.5} film into the Si substrate, besides the structural integrity of this junction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Development of Lightweight Structural Materials with Improved Properties for Fission Batteries

The notion of a “fission battery” conveys a vision focused on realizing very simple “plug-and-play” nuclear systems that can be integrated into a variety of applications requiring affordable, reliable energy in the form of electricity and/or heat and function without operations and maintenance staff. Fission batteries require lightweight structural materials to increase their mobility, and the lightweight materials must demonstrate structural resilience under various conditions. The objective of this work is to develop lightweight structural material featuring a good combination of mechanical properties using advanced modeling and simulation together with an advanced additive manufacturing technique such as laser powder bed fusion. The preliminary results show that different lattice structures and types can be successfully meshed using nTopology software, and the lattice structure data can be successfully transformed to Multiphysics Object-Oriented Simulation Environment (MOOSE) input. Finite Element Analysis (FEA) displays that, at macro/engineering scale simulation, the weight saving design has an obvious effect on tensile behavior such as effective elastic modulus and yield stress. The novel approaches of this work are (1) development of optimized lattice structures for improved mechanical properties using advanced simulation and modeling techniques; and (2) model predictions of the mechanical properties (e.g., strength and stress distribution) of macroscopic materials in order to preliminarily select a lattice structure for additive manufacturing.

36 MATERIALS SCIENCE↗
DOE OSTI2019

In Situ Method Correlating Raman Vibrational Characteristics to Chemical Expansion via Oxygen Nonstoichiometry of Perovskite Thin Films

Abstract Effective integration of perovskite films into devices requires knowledge of their electro‐chemomechanical properties. Raman spectroscopy is an excellent tool for probing such properties as the films' vibrational characteristics couple to the lattice volumetric changes during chemical expansion. While lattice volumetric changes are typically accessed by analyzing Raman shifts as a function of pressure, stress, or temperature, such methods can be impractical for thin films and do not capture information on chemical expansion. An in situ Raman spectroscopy technique using an electrochemical titration cell to change the oxygen nonstoichiometry of a model perovskite film, Sr(Ti,Fe)O 3− y , is reported and the lattice vibrational properties are correlated to the material's chemical expansion. How to select an appropriate Raman vibrational mode to track the evolution in oxygen nonstoichiometry is discussed. Subsequently, the frequency of the oxygen stretching mode around Fe 4+ is tracked, as it decreases during reduction as the material expands and increases during reoxidation as the material shrinks. This methodology of oxygen pumping and in situ Raman spectroscopy of oxide films enables future in operando measurements even for small material volumes, as is typical for applications of films as electrodes or electrolytes utilized in electrochemical energy conversion or memory devices.

Sediva, Eva↗
DOE OSTI2021

PT symmetry, pattern formation, and finite-density QCD

A longstanding issue in the study of quantum chromodynamics (QCD) is its behavior at nonzero baryon density, which has implications for many areas of physics. The path integral has a complex integrand when the quark chemical potential is nonzero and therefore has a sign problem, but it also has a generalized ${\mathscr{PT}}$ symmetry. We review some new approaches to ${\mathscr{PT}}$-symmetric field theories, including both analytical techniques and methods for lattice simulation. We show that ${\mathscr{PT}}$-symmetric field theories with more than one field generally have a much richer phase structure than their Hermitian counterparts, including stable phases with patterning behavior. The case of a ${\mathscr{PT}}$-symmetric extension of a φ 4 model is explained in detail. The relevance of these results to finite density QCD is explained, and we show that a simple model of finite density QCD exhibits a patterned phase in its critical region.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Monitoring, Modeling, and Diagnosis of Alkali-Silica Reaction in Small Concrete Samples

Assessment and management of aging concrete structures in nuclear power plants require a more systematic approach than simple reliance on existing code margins of safety. Structural health monitoring of concrete structures aims to understand the current health condition of a structure based on heterogeneous measurements to produce high-confidence actionable information regarding structural integrity that supports operational and maintenance decisions. This report describes alkali-silica reaction (ASR) degradation mechanisms and factors influencing the ASR. A fully coupled thermo-hydro-mechanical-chemical model developed by Saouma and Perotti by taking into consideration the effects of stress on the reaction kinetics and anisotropic volumetric expansion is presented in this report. This model is implemented in the GRIZZLY code based on the Multiphysics Object Oriented Simulation Environment. The implemented model in the GRIZZLY code is randomly used to initiate ASR in a 2D and 3D lattice to study the percolation aspects of concrete. The percolation aspects help determine the transport properties of the material and therefore the durability and service life of concrete. This report summarizes the effort to develop small-size concrete samples with embedded glass to mimic ASR. The concrete samples were treated in water and sodium hydroxide solution at elevated temperature to study how ingress of sodium ions and hydroxide ions at elevated temperature impacts concrete samples embedded with glass. Thermal camera was used to monitor the changes in the concrete sample and results are summarized.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Kink-antikink scattering in a quantum vacuum

We study kink-antikink scattering in the sine-Gordon model in the presence of interactions with an additional scalar field, ψ, that is in its quantum vacuum. In contrast to the classical scattering, now there is quantum radiation of ψ quanta and the kink-antikink may form bound states that resemble breathers of the sine-Gordon model. We quantify the rate of radiation and map the parameters for which bound states are formed. Even these bound states radiate and decay, and eventually there is a transition into long-lived oscillons.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Machine learning-enabled multiscale modeling of mechanical deformation of aluminum and Al-SiC nanocomposites

A machine learning-enabled multiscale framework is developed for modeling the mechanical response of both pure metal and nanoparticle-reinforced metal matrix nanocomposites (MMNCs). Using aluminum–silicon carbide (Al-SiC) as an example MMNC, atomistic simulations reveal three distinct deformation mechanisms (i.e., defect-free, dislocation-based, and interface separation) governed by the interfaces between the Al matrix and SiC nanoparticles. As compared with single crystal Al, the lattice undergoes a more abrupt failure once the dislocation network becomes extensive and void nucleation initiates, whereas in Al-SiC, nanoparticle interfaces enable a more gradual progression of damage. These mechanisms are captured through a combined classification-regression neural network surrogate model that bridges atomic-scale insights with continuum-scale finite element analysis. Machine learning-enabled multiscale modeling of pure Al accurately predicted strain localization and confirmed by in-situ scanning electron microscopic tensile testing on perforated Al specimens. This study underscores the promise of integrating physics-informed machine learning with hierarchical modeling to capture the interface dominated phenomena and guide the design of advanced MMNCs.

Al-SiC↗
DOE OSTI2025

Partial-wave projection of relativistic three-body amplitudes

We derive the integral equations for partial-wave projected three-body scattering amplitudes, starting from the integral equations for three-body amplitudes developed for lattice QCD analyses. The results, which hold for generic three-body systems of spinless particles, build upon the recently derived partial-wave projected one-particle exchange, a primary component of the relativistic framework proven to satisfy 𝑆 matrix unitarity. We derive simplified expressions for factorizable short-distance interactions, 𝒦 3 , in two equivalent formalisms—one symmetric under particle interchange and one asymmetric. For the asymmetric case, we offer parametrizations useful for amplitude analysis. Finally, we examine toy models for 3⁢𝜋 systems at unphysically heavy pion masses with total isospins 0, 1, and 2.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2019

Comparative Study of Active Flow Control Strategies for Lift Enhancement of a Simplified High-Lift Configuration

Numerical simulations have been performed for a simplified high-lift (SHL) version of the Common Research Model (CRM) configuration, where the Fowler flaps of the conventional high-lift (CRM-HL) configuration are replaced by a set of simple hinged flaps. These hinged flaps are equipped with integrated modular active flow control (AFC) cartridges on the suction surface, and the resulting geometry is known as the CRM-SHL-AFC configuration. The main objective is to make use of AFC devices on the CRM-SHL-AFC configuration to recover the aerodynamic performance (lift) of the CRM-HL configuration. In the current paper, a Lattice Boltzmann method-based computational fluid dynamics (CFD) code, known as PowerFLOWQ® is used to simulate the entire flow field associated with the CRM-SHL-AFC configuration equipped with several different types of AFC devices. The transonic version of the PowerFLOWQ® code that has been validated for high speed flows is used to accurately simulate the flow field generated by the high-momentum actuators required to mitigate reversed flow regions on the suction surfaces of the main wing and the flap. The numerical solutions predict the expected trends in aerodynamic forces as the actuation levels are increased. More efficient AFC systems and actuator arrangements emerged based on the parametric studies performed prior to a Fall 2018 wind tunnel test. Preliminary comparisons of the numerical solutions for lift and surface pressures are presented here with the experimental data, demonstrating the usefulness of CFD for predicting the flow field and lift characteristics of AFC-enabled high-lift configurations.

Vatsa, Veer N.↗