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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Electron-phonon coupling from GW perturbation theory: Practical workflow combining BerkeleyGW, ABINIT, and EPW

Here we present a workflow of practical calculations of electron-phonon (e-ph) coupling with many-electron correlation effects included using the GW perturbation theory (GWPT). This workflow combines BerkeleyGW, ABINIT, and EPW software packages to enable accurate e-ph calculations at the GW self-energy level, going beyond standard calculations based on density functional theory (DFT) and density-functional perturbation theory (DFPT). This workflow begins with DFT and DFPT calculations (ABINIT) as starting point, followed by GW and GWPT calculations (BerkeleyGW) for the quasiparticle band structures and e-ph matrix elements on coarse electron k- and phonon q-grids, which are then interpolated to finer grids through Wannier interpolation (EPW) for computations of various e-ph coupling determined physical quantities such as the electron self-energies or solutions of anisotropic Eliashberg equations, among others. A gauge-recovering symmetry unfolding technique is developed to reduce the computational cost of GWPT (as well as DFPT) while fulfilling the gauge consistency requirement for Wannier interpolation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Approximate bounds and temperature dependence of adiabatic connection integrands for the uniform electron gas

Thermal density functional theory is commonly used in simulations of warm dense matter, a highly energetic phase characterized by substantial thermal effects and by correlated electrons demanding quantum mechanical treatment. Methods that account for temperature dependence, such as Mermin–Kohn–Sham finite-temperature density functional theory and free energy density functional theory, are now employed with more regularity and available in many standard code packages. However, approximations from zero-temperature density functional theory are still often used in temperature-dependent simulations using thermally weighted electronic densities as an input to exchange–correlation functional approximations, a practice known to miss temperature-dependent effects in the exchange–correlation free energy of these systems. Here, in this work, the temperature-dependent adiabatic connection is demonstrated and analyzed using a well-known parameterization of the uniform electron gas free energy. Useful tools based on this formalism for analyzing and constraining approximations of the exchange–correlation at zero temperature are leveraged for the finite-temperature case. Inspired by the Lieb–Oxford inequality, which provides a lower bound for the ground-state exchange–correlation energy, bounds for the exchange–correlation at finite temperatures are approximated for various degrees of electronic correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Single-Electron Temporal Behavior in the Gun Region of the Tecnai Femto UEM

Here, we conduct systematic simulations of single-electron packet durations in the electron-gun region of a Thermo Fisher/FEI TecnaiFemto UEM. Furthermore, we conducted particle tracing simulations with the General Particle Tracer software package and using field maps generated from the precise Tecnai Femto gun architecture with the Poisson Superfish code.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Static Subspace Approximation for Random Phase Approximation Correlation Energies: Applications to Materials for Catalysis and Electrochemistry

Modeling complex materials using high-fidelity, ab initio methods at low cost is a fundamental goal for quantum chemical software packages. The GW approximation and random phase approximation (RPA) provide a unified description of both electronic structure and total energies using the same physics in a many-body perturbative approach that can be more accurate than generalized-gradient density functional theory (DFT) methods. However, GW/RPA implementations have historically been limited to either specific materials classes or application toward small chemical systems. Here, the static subspace approximation allows for reduced cost full-frequency GW/RPA calculations and has previously been benchmarked thoroughly for GW calculations. Here, we describe our approach to including partial occupations of electronic orbitals in full-frequency GW and RPA calculations for the study of electrocatalysts. We benchmarked RPA total energy calculations using the subspace approximation across a diverse test suite of materials for a variety of computational parameters. The benchmarking quantifies the impact of different extrapolation procedures for representing the static polarizability at infinite screened cutoff, and shows that using screened cutoffs above 20-25 Ryd result in diminishing accuracy returns for predicting RPA total energies. Additionally, for moderately sized electrocatalytic models, 2-3 times fewer computational resources are used to compute RPA total energies by representing the static polarizability with 20-30% of the static subspace basis, with an error of approximately 0.01 eV or better in RPA adsorption energy calculations. Finally, we show that for these electrochemical models RPA can shift DFT adsorption energy shifts by up to 0.5 eV and that GW can frequently shift DFT eigenvalues of surface and adsorbate states by approximately 0.5-1 eV.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Single Electron Self-coherence and Its Wave/Particle Duality in the Electron Microscope

Intensities in high-resolution phase-contrast images from electron microscopes build up discretely in time by detecting single electrons. A wave description of pulse-like coherent-inelastic interaction of an electron with matter implies a time-dependent coexistence of coherent partial waves. Their superposition forms a wave package by phase decoherence of 0.5 - 1 radian with Heisenbergs energy uncertainty ΔE H = $\hbar$/2 Δt -1 matching the energy loss ΔE of a coherent-inelastic interaction and sets the interaction time Δt. In these circumstances, the product of Planck's constant and the speed of light hc is given by the product of the expression for temporal coherence λ 2 /Δλ and the energy loss ΔE. Experimentally, the self-coherence length was measured by detecting the energy-dependent localization of scattered, plane matter waves in surface proximity exploiting the Goos–Hänchen shift. Chromatic-aberration Cc-corrected electron microscopy on boron nitride (BN) proves that the coherent crystal illumination and phase contrast are lost if the self-coherence length shrinks below the size of the crystal unit cell at ΔE > 200 eV. Finally, in perspective, the interaction time of any matter wave compares with the lifetime of a virtual particle of any elemental interaction, suggesting the present concept of coherent-inelastic interactions of matter waves might be generalizable.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Impact of interface materials on side permeation in indirect encapsulation of organic electronics

This work demonstrates the impact of the contact interface between barrier films and adhesives on the side permeation of moisture into packaged devices. When barrier films are brought into contact with the adhesive layer during indirect encapsulation, permeation along defects at this interface can occur due to the imperfect nature of contact, resulting in the formation of pores. The connected network of pores can act as capillaries and be an alternative pathway for water permeation as opposed to the bulk of the adhesive or edge seal materials used for barrier attachment to the package. The rate of water permeation through the capillaries is governed by surface energies of the materials at the interfaces. Experimental results demonstrate that the rate of water permeation is significantly lowered by using materials with higher contact angles at the interface.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Cost analysis of distributed storage in AC and DC microgrids

Building and microgrid designs with highly-distributed electrical storage have potential advantages over today's conventional topologies with centralized storage. Herein this paper studies the capital cost benefits of several residential behind-the-meter distributed-storage topologies, including AC and DC versions of systems with load-packaged batteries and resilient sub-networks. The study begins by defining the block configuration of each topology. This work then develops a model for the cost of the power electronics necessary to interface with the storage elements. Finally, the analysis develops a model for the total cost of each storage topology, incorporating the installation and soft costs. The results suggest that while the cost of power electronics is lower in centralized topologies, the total cost is lower for distributed storage due to the avoided costs of installation and permitting. This paper also explores the benefits of load-packaged batteries for savings in electrical infrastructure.

25 ENERGY STORAGE↗
DOE OSTI2021

Tutorial on Chemical Pressure Analysis: How Atomic Packing Drives Laves/Zintl Intergrowth in K3Au5Tl

The tight atomic packing generally exhibited by alloys and intermetallics can create the impression of their being composed of hard spheres arranged to maximize their density. As such, the atomic size factor has historically been central to explanations of the structural chemistry of these systems. However, the role atomic size plays structurally has traditionally been inferred from empirical considerations. The recently developed DFT-Chemical Pressure (CP) analysis has opened a path to investigating these effects with theory. In this article, we provide a step-by-step tutorial on the DFT-CP method for non-specialists, along with advances in the approach that broaden its applicability. A new version of the CP software package is introduced, which features an interactive system that guides the user in preparing the necessary electronic structure data and generating the CP scheme, with the results being readily visualized with a web browser (and easily incorporated into websites). For demonstration purposes, we investigate the origins of the crystal structure of K3Au5Tl, which represents an intergrowth of Laves and Zintl phase domains. Here, CP analysis reveals that the intergrowth is supported by complementary CP features of NaTl-type KTl and MgCu2-type KAu2 phases. In this way, K3Au5Tl exemplifies how CP effects can drive the merging for geometrical motifs derived from different families of intermetallics through a mechanism referred to as epitaxial stabilization.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dynamic Measurements of the Structural Evolution of Material Defects at the Mesoscale

This is a technical report to be published as part of the FY2021 annual overview package. We have designed experiments and developed analytical methods using images from x-ray and electron microscopy in order to quantify the behavior of crystal dislocation defects at their native nanometer-length and micro-length scales. The results of these analyses are used to directly inform theoretical physics models and guide interpretation of dark field x-ray microscopy (DFXM) images that offer spatial resolution surpassing the resolution of beamline optics. Additionally, we developed new analytical methods to automate the alignment of optics hardware used in both synchrotron and x-ray free electron laser beamline facilities. The tools and workflows developed for this project are now being deployed as proof-of-concept in reaction history analysis (RHA) for future programmatic integration.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Codebase release r0.3 for SmoQyDQMC.jl

We introduce the SmoQyDQMC.jl package, a Julia implementation of the determinant quantum Monte Carlo algorithm. SmoQyDQMC.jl supports generalized tight-binding Hamiltonians with on-site Hubbard and generalized electron-phonon ( e e -ph) interactions, including non-linear e e -ph coupling and anharmonic lattice potentials. Our implementation uses hybrid Monte Carlo methods with exact forces for sampling the phonon fields, enabling efficient simulation of low-energy phonon branches, including acoustic phonons. The SmoQyDQMC.jl package also uses a flexible scripting interface, allowing users to adapt it to different workflows and interface with other software packages in the Julia ecosystem. The code for this package can be downloaded from our GitHub repository at https://github.com/SmoQySuite/SmoQyDQMC.jl or installed using the Julia package manager. The online documentation, including examples, can be obtained from our document page at https://smoqysuite.github.io/SmoQyDQMC.jl/stable/.

Cohen-Stead, Benjamin (ORCID:0000000279156280)↗
DOE OSTI2025

Blending Compostable Plastics for Packaging Applications

Non-sustainable packaging materials (polymers) are a large portion of the increasing amount of plastic waste that become environmental pollutants. While many biodegradable or compostable polymers have been developed in recent years, most fail to compete with the non-sustainable polymers dominating the market, due to lack of certain desired properties, such as thermal (high melt temperature) and mechanical (high ductility) performance. For example, the popular compostable polymer polylactic acid (PLLA) has a high melt temperature but is very brittle. Another polymer, poly(d-valerolactone) (PVL) demonstrates great ductility but has a very low melt temperature. By blending PLLA and PVL, there is an opportunity to create a new biodegradable material with synergistic desired properties for packaging applications. In this study, we produce several (9) physical blends of PVL and PLLA with varying compositions of the two polymers while applying three different materials to make them more compatible (compatibilizers). We test the success of compatibilization by scanning electron microscopy (SEM), mechanic testing (strain at break) and differential scanning calorimetry (melting temperature). Overall, we highlight several promising materials with high compatibility and desired thermomechanical properties for sustainable packaging. Ideally, these materials could help mitigate future plastic pollution in Colorado and beyond.

blending↗
DOE OSTI2024

Novel 4x4 SiPM array readout with integrated preamplification stage, optimized for the PWO detectors of the EIC EEEMCal

Here we are reporting on a new readout circuit developed for the lead tungstate (PbWO4) scintillation detectors for the Electron Ion Collider (EIC) Electron Endcap Electromagnetic Calorimeter EEEMCal. The high magnetic field region precludes the use of photomultiplier tubes while the detector requirements specify good spectral resolution performance and fast pulse integration over a large dynamic range. We selected a silicon photomultiplier (SiPM) from Hamamatsu and produced a matrix of 4 x 4 sensors to cover the 20 mm x 20 mm scintillator coupling surface. Signal acquisition and amplification electronics boards were designed and integrated with the sensor board to produce a compact high performance readout package. A prototype detector was built and tested at Jefferson Lab with encouraging resolution and timing performance results.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Low energy neutrino detection with a compact water-based liquid scintillator detector

In this study, the conceptual design and physics simulations of a near-field Water-based Liquid Scintillator (WbLS) detector placed 100 m from the Akkuyu Nuclear Power Plant (ANPP), currently under construction and aiming at being Turkey’s first nuclear power plant, is presented. The ANPP is an excellent opportunity for neutrino studies and the development of an R &D program for neutrino detectors in Turkey. The Reactor Neutrino Experiments of Turkey (RNET) program includes a compact detector with a 2.5-ton volume of WbLS and a ~ 30% photo-coverage, and the program is planned to be expanded with a medium-size 30-ton detector that will be an international testbed for WbLS and new detector technologies through low energy neutrino studies. In the following, the focus will be on the smaller ~2.5 ton detector, instrumented with 8-in. high quantum efficiency PMTs and two layers of cosmic veto paddles, covering all sides of the detector, to track and veto cosmic particles. Inverse Beta Decay (IBD) events from electron anti-neutrinos generated in the reactor core are simulated using the RAT-PAC simulation package and several liquids with different percentages of Liquid Scintillator (LS) and Gadolinium (Gd) are investigated.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Heterogeneous Integration Technologies for High-temperature, High-density, Low-profile Power Modules of Wide Bandgap Devices in Electric Drive Applications (Final Technical Report)

The goal of this project is to develop packaging technologies for making high-temperature, high-density, and low-profile wide-bandgap (WBG) power electronics modules for electric drives. These modules are aimed at enabling the DOE’s University Consortium to reach its 2025 inverter targets of ≥ 100 kW/L and ≤ 2.7 $/kW. The specific objectives are to: design and fabricate SiC half-bridge power modules with double-sided cooling and parasitic inductances < 5 nH, heat flux density > 400 W/cm 2 , and working junction temperature of 200 o C; design, fabricate, and deliver a gate driver with double-sided cooled modules for the construction of a 100 kW/L inverter at Oak Ridge National Lab; and design and prototype intelligent gate drivers with integrated current sensor and a low-profile DC-DC power supply with air-core transformer for testing power modules at 200 o C junction temperature. We followed an iterative technical approach of design, simulation, fabrication, and testing of various versions of modules, current sensors, and power supply. The state-of-the-art silicon carbide devices rated at 1.2 kV and 149 A were packaged by sintered-silver bonding on an aluminum nitride direct-bond-copper substrate for high thermal conductivity, high working temperature, and high joint reliability. Porous silver posts were used to interconnect the device’s source pads to the other direct-bond-copper substrate for low mechanical stresses, ease of manufacturing, and double-sided cooling. A current sensor based on package parasitic inductance was developed to measure switching current. A dynamic feedback scheme was developed to compensate the effect of parasitic resistance and temperature variation. A constant-current class-E dc-dc converter with air-core transformer was developed. Air-core transformer was used due to the unavailability of magnetic core at high temperatures. Gate driver and power supply were integrated with the double-side cooled, high temperature SiC power modules for testing the modules at 200 o C junction temperature. Double-pulse and continuous testing of the integrated technologies validated the design and fabrication of the three component technologies. Throughout the project, we overcame the challenge for design verification caused by low prototyping yield, which then helped train the graduate students, the future workforce, to learn the engineering know-how for low-cost manufacturing of reliable products. Below is a summary of the major accomplishments of this project: development of a prototyping process for fabricating double-side cooled (1200 V, 149 A) SiC phase-leg modules capable of working to 200 o C Tj; simulation and experimental verification of the improvement of thermo-mechanical reliability of the double-side cooled SiC phase-leg module by using rigid encapsulant; design and experimental validation of a current sensor based on package parasitic inductance and a compensation solution for eliminating the effect of parasitic resistance; design and experimental validation of a low-profile power supply with six-output air-core transformer for gate driver; functional demonstration of a SiC phase-leg module integrated with its gate driver, current sensor, and an air-core power supply at 200 o C Tj in a double-pulse switching test setup and Buck converter continuous test setup; successful completion of six PhD and two MS students who are or will work at Apple Inc., Tesla Inc., Wolfspeed Inc., Microchip Inc., Monolithic Power Systems Inc., and LG Magna Inc.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

The Heterogeneous Integration of Electronic Components

Heterogeneous integration (HI) of electronics components is broadly recognized as a powerful and crucial enabler for the continued growth of computing and communication. From 2010 onwards, the value of HI is increasingly visible in the advanced packaging used in artificial intelligence, high-performance computing, smartphones and communications product implementations. In this Perspective, we argue that HI is crucial to semiconductors and more broadly to the continued evolution of computing and communications. We use leading-edge advanced packaging examples to represent the value, advancements and opportunities for HI. To succeed, it is critical to develop comprehensive HI roadmaps that inform collaborations across the design, manufacturing and reliability spectrum between systems architects, packaging and semiconductor technologists to common goals. Although this article does not provide a full roadmap, we instead detail additional parameters for artificial intelligence, smartphone and other cellular communication devices, and their constituent building blocks including interconnects, power electronics, photonics, thermal management, reliability, modelling and co-design, to foster greater collaboration opportunities among academia, research laboratories and industry.

42 ENGINEERING↗
DOE OSTI2024

SMATool: Strength of materials analysis toolkit

The study of the strength of materials is a cornerstone in material science and engineering, playing a critical role in shaping the progress and application of materials in diverse industrial sectors. The strength of a material is meticulously examined to understand the behavior of the material under different stress conditions and environments, thereby guiding material selection and structural design. Herein, we introduce the SMATool, a computational toolkit for the efficient calculation and analysis of material strength at both zero and finite temperatures for 3D, 2D, 1D, and tubular 2D-based nanostructures and nanotubes, as well as 1D nanoribbons. The toolkit is capable of calculating tensile, shear, ultimate, yield, and indentation (Vickers' hardness) strengths in various dimensions, as well as the energy storage capacity. We conducted several calculations both at zero and finite temperatures to validate the accuracy and reliability of the developed software. Here, the results show that the SMATool package provides accurate predictions that align with existing data on material strength. SMATool integrates seamlessly with widely used electronic structure codes like VASP and Quantum Espresso, providing a user-friendly interface catering to academic researchers and industry professionals.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A perspective on the electro-thermal co-design of ultra-wide bandgap lateral devices

Fundamental research and development of ultra-wide bandgap (UWBG) semiconductor devices are under way to realize next-generation power conversion and wireless communication systems. Devices based on aluminum gallium nitride (AlxGa1-xN, x is the Al composition), ..beta..-phase gallium oxide (..beta..-Ga2O3), and diamond give promise to the development of power switching devices and radio frequency power amplifiers with higher performance and efficiency than commercial wide bandgap semiconductor devices based on gallium nitride (GaN) and silicon carbide (SiC). However, one of the most critical challenges for the successful deployment of UWBG device technologies is to overcome adverse thermal effects that impact the device performance and reliability. Overheating of UWBG devices originates from the projected high power density operation and poor intrinsic thermal properties of AlxGa1-xN and ..beta..-Ga2O3. This Perspective delineates the need and process for the "electro-thermal co-design" of laterally configured UWBG electronic devices and provides a comprehensive review of current state-of-the-art thermal characterization methods, device thermal modeling practices, and both device- and package-level thermal management solutions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Multiphysics modeling of accelerators through code integration

This work aims to improve the ability of particle accelerator researchers to develop high-performance accelerator cavity designs by creating an overall multiphysics framework that integrates and couples existing application codes. This framework will allow accelerator researchers to build multiphysics models that will optimize cavity design, improve understanding of whole-device performance, and reduce the development and fabrication costs of accelerator research. We utilize the open-source VizSchema data standard as an intermediate data structure interface layer to standardize interfaces between individual application codes. VizScema is extensively documented online, and plugins for VizSchema are available for popular visualization packages, including VisIt and ParaView. Currently, the work focuses on coupling the EM field solver COMSOL and the electron gun code MICHELLE to allow COMSOL field-solve results to be seamlessly used by MICHELLE for particle-solve. Later work will extend this integration to include other fields, particles, and thermodynamics simulation codes.

43 PARTICLE ACCELERATORS↗