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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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85 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Sierra/SolidMechanics 5.16 Theory Manual

Presented in this document are the theoretical aspects of capabilities contained in the Sierra/SM code. This manuscript serves as an ideal starting point for understanding the theoretical foundations of the code. For a comprehensive study of these capabilities, the reader is encouraged to explore the many references to scientific articles and textbooks contained in this manual. It is important to point out that some capabilities are still in development and may not be presented in this document. Further updates to this manuscript will be made as these capabilities come closer to production level.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Understanding Twinning and Deformation in High Entropy Alloys

A combination of high strength and high ductility has been observed in multi-principal element alloys due to twin formation attributed to low stacking fault energy (SFE). In the pursuit of low SFE alloys, a key bottleneck is the lack of understanding of the composition–SFE cor- relations that would guide tailoring SFE via alloy composition. Using density functional theory (DFT), we show that dopant radius, which have been postulated as a key descriptor for SFE in dilute alloys, does not fully explain SFE trends across different host metals. Instead, charge density is a much more central descriptor. It allows us to (1) explain contrasting SFE trends in Ni and Cu host metals due to various dopants in dilute concentrations, (2) explain the large SFE variations observed in the literature even within a given alloy composition due to the nearest neighbor environments in “model” concentrated alloys, and (3) develop a machine learning model that can be used to predict SFEs in multi-elemental alloys. This model opens a possibility to use charge density as a descriptor for predicting SFE in alloys. Furthermore, a descriptor-less machine learning (ML) model based only on charge density images extracted from density functional theory (DFT) is developed to predict stacking fault energies (SFE) in concentrated alloys. The model is based on convolutional neural networks (CNNs) as one of the promising ML techniques for dealing with complex images and data. Identification of correct descriptors is a key bottleneck to develop ML models for predicting materials properties. Often, in most ML models, textbook physical descriptors such as atomic radius, valence charge and electronegativity are used as descriptors which have limitations because these properties change in concentrated alloys when multiple elements are mixed to form a solid solution. We illustrate that, within the scope of DFT, the search for descriptors can be circumvented by electronic charge density, which is the backbone of the Kohn-Sham DFT and describes the system completely. The performance of our model is demonstrated by predicting SFE of concentrated alloys with an RMSE and R2 of 6.18 mJ/m2 and 0.87, respectively, validating the accuracy of the proposed approach.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The AI-Base NDA Catalog

The project objective was to create a catalog of NDA capabilities so that as future challenges emerge, potential solutions can be quickly identified. The initial direction was to create a custom database where we would manually add various NDA technologies. During the year, LANL leadership heavily embraced AI tools and established LANL’s Enterprise ChatGPT license. To align with this vision, instead of a database we created a custom GPT to achieve the same capability. We provided a series of references on NDA technologies, the most comprehensive of which is the 2024 “PANDA manual” which is a 700-page textbook. A custom GPT is a semi-isolated version of OpenAI’s GPT model that can be tailored to specific tasks with context documents and instructions. Anyone with a LANL ChatGPT Enterprise account can access the NDA Catalog. Since the GPT exists on the green network, only non-sensitive questions may be asked. The Catalog can be used by simply asking questions in conversational English. We have found the Catalog to be quite accurate, even for heavily technical, complex queries. The Catalog allows the user to describe a measurement problem and it will respond with potential technology solutions.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2026

An Introduction to Variational Calculus

Variational Calculus is an advanced topic in mathematics. This document exists to compile the basics of Variational Calculus in a readable and digestible manner for application by engineers. This document is a living document and will be updated as time moves forward. It is the hope that by reading this document, the basics of Variational Calculus can be readily applied to any system/function of interest. This does not serve as a replacement for textbooks or other learned sources but should act as a companion piece to better serve the reader in times of confusion and distress.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

MESA-Web: A cloud resource for stellar evolution in astronomy curriculum

Here, we present MESA-Web,a cloud resource with an online interface to the Modules for Experiments in Stellar Astrophysics (MESA) software instrument. MESA-Web allows learners to evolve stellar models without the need to download and install MESA. Since being released in 2015, MESA-Web has delivered over 17,000 calculations to over 2,200 unique learners and currently performs about 11 jobs per day. MESA-Web can be used as an educational tool for stars in the classroom or for scientific investigations. We report on new capabilities of MESA-Web introduced since its 2015 release including learner-supplied nuclear reaction rates, custom stopping conditions, and an expanded selection of input parameters. To foster collaboration we have created a Zenodo MESA-Web community hub, where instructors can openly share examples of using MESA-Web in the classroom. We discuss two examples in the current community hub. The first example is a lesson module on Red Giant Branch stars that includes a suite of exercises designed to fit a range of learners and a Jupyter workbook for additional analysis. The second example is lesson materials for an upper-level Astronomy majors course in Stars and Radiation that includes an assignment verifying some of the expected trends that are presented in a popular stellar physics textbook.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

The Carousel Lens: A Well-modeled Strong Lens with Multiple Sources Spectroscopically Confirmed by VLT/MUSE

Over the past few years alone, the lensing community has discovered thousands of strong lens candidates, and spectroscopically confirmed hundreds of them. In this time of abundance, it becomes pragmatic to focus our time and resources on the few extraordinary systems, in order to most efficiently study the Universe. In this paper, we present such a system: DESI-090.9854-35.9683, a cluster-scale lens at z l = 0.49, with seven observed lensed sources around the core, and additional lensed sources further out in the cluster. From the number and the textbook configuration of the lensed images, a tight constraint on the mass potential of the lens is possible. This would allow for detailed analysis on the dark and luminous matter content within galaxy clusters, as well as a probe into dark energy and high-redshift galaxies. We present our spatially resolved kinematic measurements of this system from the Very Large Telescope Multi Unit Spectroscopic Explorer, which confirm five of these source galaxies (in ascending order, at z s = 0.962, 0.962, 1.166, 1.432, and 1.432). With previous Hubble Space Telescope imaging in the F140W and F200LP bands, we also present a simple flux-based lens model consisting of two power-law profiles that, for a cluster lens, well models the five lensed arc families with redshifts. We determine the mass to be M(< θ E ) = 4.78 × 10 13 M ⊙ for the primary mass potential. From the model, we extrapolate the redshift of one of the two source galaxies not yet spectroscopically confirmed to be at $z_s = 4.52^{+1.03}_{-0.71}$.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Ramen

Many computationally unintensive models for material process-structure-property connections exist in the literature (e.g. journal articles and textbooks). However, to our knowledge there is no existing compilation of these models in one package. Many industrially and research relevant workflows involve combinations of many of these models and if the models have inconsistent interfaces, building these workflows can be challenging. Ramen provides a collection of computationally unintensive models for calculating material process-structure-property relationships from the literature, as well as related tools (e.g. for plotting results). These models use a consistent interface structure and all leverage material data files and data structures from the Mist library (also developed at ORNL). Ramen provides a structured package for combining many standard models in one place, with a standardized interface. This approach makes combining models in long/complex chains easy and straightforward.

DeWitt, Stephen [Oak Ridge National Laboratory (OR↗
DOE OSTI2020

A pedagogical derivation of dynamical susceptibilities

Dynamical two-particle susceptibilites are important for a wide range of different experiments in condensed-matter physics and beyond. Nevertheless, most textbooks avoid describing how to derive such response functions, perhaps because they are viewed as too complex. In the literature, most derivations work with generalized susceptibilities, which are more general, but require an even higher layer of complexity. In this work, we show a more direct derivation in the context of model Hamiltonians which can be mapped directly onto an impurity model. We also present an alternative derivation for the irreducible vertex in the context of the Falicov-Kimball model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Continued Discussion of Failure Mode Modeling and Overall Component Reliability: Is the Data Missing or Censored?

This paper is a continuation of a paper presented at the 13th Probabilistic Safety Assessment and Management Conference, in which a discussion of modeling failure modes of complex components was presented; see Paulos and Smith (2016). The paper demonstrated how the typical method of treating failure modes as being exponential in nature may yield optimistic predictions when estimating how improvements to components will perform in the real world. Instead of relying on textbook methods, it is more accurate to model the failure modes as a race in time; unfortunately, this does not give a closed-form solution. This work uses a simulation to solve for the model of the world, and is compared to the standard methodology of treating the failure modes as exponential random failures. The standard method is shown to have optimistic predictions, which will lead to prediction errors when failure modes were removed or “fixed.” The failure mode methodology presented in the first paper treated the data as being censored when the test stopped. In this paper, we will compare the results from treating the data as both censored and missing, and comparisons will be shown showing which method is more accurate and under what conditions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Accelerator Physics of Colliders

This article provides background for the High-Energy Collider Parameter Tables that follow and some additional information; see in-depth review and a comprehensive list of references in [1]; citations below are limited to widely used textbooks and open access seminal papers and reviews.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Perspectives and Questions: Toward an Expansive Agenda for Particle Physics

Global celebration greeted the 2012 discovery at CERN's Large Hadron Collider of a particle that matches the textbook description of the Higgs boson. That achievement validated a remarkable chain of theoretical reasoning that combined the prescriptive notion of electroweak gauge symmetry with a simple, but \emph{ad hoc}, embodiment of spontaneous symmetry breaking. It was made possible by generational triumphs of accelerator art and experimental technique, and by human resourcefulness and collaboration on a global scale, all sustained by the enlightened support of many governments and institutions. Some imagine that, once the keystone of the standard model of particle physics has been set, our subject is over. Others worry that we may be at an impasse because no comparable wonders have appeared, leaving us without well-defined clues to a more complete paradigm. I am neither so readily satisfied nor so {easily} discouraged: we have so much more to learn! This essay surveys many questions that, taken together, constitute an inspiring array of opportunities to enhance our understanding of the physical world.

Quigg, Chris [Fermilab] (ORCID:0000000227282445)↗
DOE OSTI2025

Opportunities and Challenges of Computational Electromagnetics Methods for Superconducting Circuit Quantum Device Modeling: A Practical Review

High-fidelity numerical methods that model the physical layout of a device are essential for the design of many technologies. For methods that characterize electromagnetic effects, these numerical methods are referred to as computational electromagnetics (CEM) methods. Although the CEM research field is mature, emerging applications can still stress the capabilities of the techniques in use today. The design of superconducting circuit quantum devices falls in this category due to the unconventional material properties and important features of the devices covering nanometer to centimeter scales. Such multiscale devices can stress the fundamental properties of CEM tools which can lead to an increase in simulation times, a loss in accuracy, or even cause no solution to be reliably found. While these challenges are being investigated by CEM researchers, knowledge about them is limited in the broader community of users of these CEM tools. This review is meant to serve as a practical introduction to the fundamental aspects of the major CEM techniques that a researcher may need to choose between to model a device, as well as provide insight into what steps they may take to alleviate some of their challenges. Our focus is on highlighting the main concepts without rigorously deriving all the details, which can be found in many textbooks and articles. After covering the fundamentals, we discuss more advanced topics related to the challenges of modeling multiscale devices with specific examples from superconducting circuit quantum devices. We conclude with a discussion on future research directions that will be valuable for improving the ability to successfully design increasingly more sophisticated superconducting circuit quantum devices. Although our focus and examples are taken from this area, researchers from other fields will still benefit from the details discussed here.

Elkin, Samuel T. [Virginia Tech., Blacksburg]↗
DOE OSTI2025

Geometric adiabatic angle in anisotropic oscillators

We discuss a classical anisotropic oscillator and the Foucault pendulum as examples illustrating non-conservation of action variables in integrable classical mechanical systems with adiabatically slow evolution. We also emphasize the importance of the mass parameter of a harmonic oscillator, alongside its frequency, in explicitly time-dependent situations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗