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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
NASA NTRS1984

Constitutive modeling for isotropic materials (HOST)

The results of the first year of work on a program to validate unified constitutive models for isotropic materials utilized in high temperature regions of gas turbine engines and to demonstrate their usefulness in computing stress-strain-time-temperature histories in complex three-dimensional structural components. The unified theories combine all inelastic strain-rate components in a single term avoiding, for example, treating plasticity and creep as separate response phenomena. An extensive review of existing unified theories is given and numerical methods for integrating these stiff time-temperature-dependent constitutive equations are discussed. Two particular models, those developed by Bodner and Partom and by Walker, were selected for more detailed development and evaluation against experimental tensile, creep and cyclic strain tests on specimens of a cast nickel base alloy, B19000+Hf. Initial results comparing computed and test results for tensile and cyclic straining for temperature from ambient to 982 C and strain rates from 10(exp-7) 10(exp-3) s(exp-1) are given. Some preliminary date correlations are presented also for highly non-proportional biaxial loading which demonstrate an increase in biaxial cyclic hardening rate over uniaxial or proportional loading conditions. Initial work has begun on the implementation of both constitutive models in the MARC finite element computer code.

Lindholm, Ulric S.↗
DOE OSTI2021

Davis Computational Spectroscopy Workflow—From Structure to Spectra

Here, we describe an automated workflow that connects a series of atomic simulation tools to investigate the relationship between atomic structure, lattice dynamics, materials properties, and inelastic neutron scattering (INS) spectra. Starting from the atomic simulation environment (ASE) as an interface, we demonstrate the use of a selection of calculators, including density functional theory (DFT) and density functional tight binding (DFTB), to optimize the structures and calculate interatomic force constants. We present the use of our workflow to compute the phonon frequencies and eigenvectors, which are required to accurately simulate the INS spectra in crystalline solids like diamond and graphite as well as molecular solids like rubrene. We have also implemented a machine-learning force field based on Chebyshev polynomials called the Chebyshev interaction model for efficient simulation (ChIMES) to improve the accuracy of the DFTB simulations. We then explore the transferability of our DFTB/ChIMES models by comparing simulations derived from different training sets. We show that DFTB/ChIMES demonstrates ~100× reduction in computational expense while retaining most of the accuracy of DFT as well as yielding high accuracy for different materials outside of our training sets. The DFTB/ChIMES method within the workflow expands the possibilities to use simulations to accurately predict materials properties of increasingly complex structures that would be unfeasible with ab initio methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Rotational excitation and de-excitation of magnesium mono-sulphide (MgS) by He collisions

ABSTRACT Magnesium mono-sulphide (MgS) plays a crucial role in astrochemical processes, particularly in the interstellar medium (ISM), where metal-sulphur chemistry influences molecular formation and evolution. This work presents a detailed study of the rotational excitation and de-excitation of MgS through collisions with helium (He) atoms, the second most abundant species in the ISM after hydrogen, which includes both atomic (H) and molecular forms (H2). The focus on MgS–He collisions arises from He's high abundance, chemical inertness, and simpler electronic structure, which make it well suited for quantum scattering calculations. These characteristics establish He as an ideal candidate for initial studies, providing fundamental data for future investigations involving H2. The study uses quantum scattering methods to calculate the collisional rate coefficients over a broad temperature range. These rates are critical for interpreting observational data on MgS and predicting its abundance in space. The interaction potential between MgS and He is calculated using the rigid rotor approximation and the Jacobi coordinate system, employing the CCSD(T)-F12a/aug-cc-pVTZ method for accurate two-dimensional potential energy surface. The study explores the anisotropic nature of the MgS–He interaction, which favours odd Δj rotational transitions at low collision energies. The inelastic cross-sections for rotational transitions involving up to 16 rotational levels of MgS were computed up to 1000 cm−1, enabling the calculation of rate coefficients up to 150 K for Δj = ±1, ±2, and ± 3 rotational transitions. The results show that Δj = 1 transitions dominate at low temperatures, while Δj = 2 transitions become more significant at higher temperatures. This study provides valuable data for interpreting future astrophysical observations of MgS. The findings also propose new rotational transitions for MgS detection in space, enhancing our ability to track and study this molecule in various cosmic environments.

Hendaoui, Hamza (ORCID:0000000218641872)↗
DOE OSTI2025

Real-time scattering in Ising field theory using matrix product states

We study scattering in Ising field theory (IFT) using matrix product states and the time-dependent variational principle. IFT is a one-parameter family of strongly coupled nonintegrable quantum field theories in 1+1 dimensions, interpolating between massive free fermion theory and Zamolodchikov's integrable massive 𝐸 8 theory. Particles in IFT may scatter either elastically or inelastically. In the postcollision wave function, particle tracks from all final-state channels occur in superposition; processes of interest can be isolated by projecting the wave function onto definite particle sectors, or by evaluating energy density correlation functions. Using numerical simulations we determine the time delay of elastic scattering and the probability of inelastic particle production as a function of collision energy. We also study the mass and width of the lightest resonance near the 𝐸 8 point in detail. Close to both the free fermion and 𝐸 8 theories, our results for both elastic and inelastic scattering are in good agreement with expectations from form-factor perturbation theory. Using numerical computations to go beyond the regime accessible by perturbation theory, we find that the high-energy behavior of the two-to-two particle scattering probability in IFT is consistent with a conjecture of Zamolodchikov. Our results demonstrate the efficacy of tensor-network methods for simulating the real-time dynamics of strongly coupled quantum field theories in 1+1 dimensions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Project Description for Student Symposium 2022: Modeling Approach to Critical in the Upcoming CERBERUS Experiment

The Critical Experiment Reflected By copper to BettEr Understand Scattering [CERBERUS] is an integral experiment that will be executed at the end of FY23. The experiment is designed to study the intermediate energy range, in particular elastic and inelastic scattering of neutrons in copper. Approaching criticality safely is of utmost importance, and having a computer mode is a useful tool when determining changes that can safely be made to the experiment. Multiple simulations are needed to analyze the approach to critical, and manually creating MCNP input files is both tedious and error prone. To solve this problem, a python script was created to develop and run these input files.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

The SciDAC QuantOm Framework: A composable Workflow

As part of the Scientific Discovery through Advanced Computing (SciDAC) program, the Quantum Chromodynamics Nuclear Tomography (QuantOM) project aims to analyze data from Deep Inelastic Scattering (DIS) experiments conducted at Jefferson Lab and the upcoming Electron Ion Collider. The DIS data analysis is performed on an event-level by leveraging nuclear theory models and accounting for experimental conditions. In order to efficiently run multiple analyses under varying conditions, a composable workflow was designed where each section (theory, experiment, objective minimization, etc.) has its own dedicated module. The optimization, i.e. the fit of theory to experimental data is carried out by deep learning techniques, such as Generative Adversarial Networks (GANs) or Reinforcement Learning (RL). This presentation gives an overview of the current status of the workflow, highlights present and future challenges, and highlights possible extensions to other projects with similar requirements.

Lersch, Daniel↗
DOE OSTI2025

SAGIPS: A scalable Framework for scidac quantom

As part of the Scientific Discovery through Advanced Computing (SciDAC) program, the Quantum Chromodynamics Nuclear Tomography (QuantOM) project aims to analyze data from Deep Inelastic Scattering (DIS) experiments conducted at Thomas Jefferson National Accelerator Facility and the upcoming Electron Ion Collider. The DIS data analysis is performed on an event level by taking into leveraging nuclear theory models and accounting for experimental conditions. In order to efficiently run multiple analyses under varying conditions, a composable workflow was designed where each section (theory, experiment, objective minimization, etc.) has its own dedicated module. This presentation gives an overview over of the current status of this workflow, highlights present and future challenges, and highlights possible extensions to other projects with similar requirements.

Lersch, Daniel [Thomas Jefferson National Accelera↗
NASA NTRS1976

Cyclic structural analysis of air-cooled gas turbine blades and vanes

The creep fatigue behavior of a fully impingement cooled blade for four cyclic cases was analyzed by using the Elas 55, finite element, nonlinear structural computer program. Expected cyclic lives were calculated by using the method of strainrange partitioning for reversed inelastic strains and time fractions for ratcheted tensile creep strains. Strainrange partitioning was also applied to previous results from a one dimensional cyclic analysis of a film impingement cooled vane. The analyses indicated that strainrange partitioning is more applicable to a constrained airfoil such as the film impingement cooled vane than to the relatively unconstrained fully impingement cooled airfoil.

Kaufman, A.↗
NASA NTRS1976

Cyclic structural analyses of air-cooled gas turbine blades and vanes

The creep-fatigue behavior of a fully impingement-cooled blade for four cyclic cases was analyzed by using the Elas 55, finite-element, nonlinear structural computer program. Expected cyclic lives were calculated by using the method of Strainrange Partitioning for reversed inelastic strains and time fractions for ratcheted tensile creep strains. Strainrange Partitioning was also applied to previous results from a one-dimensional cyclic analysis of a film-impingement-cooled vane. The analyses indicated that Strainrange Partitioning is more applicable to a constrained airfoil such as the film-impingement-cooled vane than to the relatively unconstrained fully impingement-cooled airfoil.

Kaufman, A.↗
NASA NTRS1989

Views on the impact of HOST

The Hot Section Technology (HOST) Project, which was initiated by NASA Lewis Research Center in 1980 and concluded in 1987, was aimed at improving advanced aircraft engine hot section durability through better technical understanding and more accurate design analysis capability. The project was a multidisciplinary, multiorganizational, focused research effort that involved 21 organizations and 70 research and technology activities and generated approximately 250 research reports. No major hardware was developed. To evaluate whether HOST had a significant impact on the overall aircraft engine industry in the development of new engines, interviews were conducted with 41 participants in the project to obtain their views. The summarized results of these interviews are presented. Emphasis is placed on results relative to three-dimensional inelastic structural analysis, thermomechanical fatigue testing, constitutive modeling, combustor aerothermal modeling, turbine heat transfer, protective coatings, computer codes, improved engine design capability, reduced engine development costs, and the impacts on technology transfer and the industry-government partnership.

J B Esgar↗
NASA NTRS2017

A Compilation of MATLAB Scripts and Functions for MACGMC Analyses

The primary aim of the current effort is to provide scripts that automate many of the repetitive pre- and post-processing tasks associated with composite materials analyses using the Micromechanics Analysis Code with the Generalized Method of Cells. This document consists of a compilation of hundreds of scripts that were developed in MATLAB (The Mathworks, Inc., Natick, MA) programming language and consolidated into 16 MATLAB functions. (MACGMC). MACGMC is a composite material and laminate analysis software code developed at NASA Glenn Research Center. The software package has been built around the generalized method of cells (GMC) family of micromechanics theories. The computer code is developed with a user-friendly framework, along with a library of local inelastic, damage, and failure models. Further, application of simulated thermo-mechanical loading, generation of output results, and selection of architectures to represent the composite material have been automated to increase the user friendliness, as well as to make it more robust in terms of input preparation and code execution. Finally, classical lamination theory has been implemented within the software, wherein GMC is used to model the composite material response of each ply. Thus, the full range of GMC composite material capabilities is available for analysis of arbitrary laminate configurations as well. The pre-processing tasks include generation of a multitude of different repeating unit cells (RUCs) for CMCs and PMCs, visualization of RUCs from MACGMC input and output files and generation of the RUC section of a MACGMC input file. The post-processing tasks include visualization of the predicted composite response, such as local stress and strain contours, damage initiation and progression, stress-strain behavior, and fatigue response. In addition to the above, several miscellaneous scripts have been developed that can be used to perform repeated Monte-Carlo simulations to enable probabilistic simulations with minimal manual intervention. This document is formatted to provide MATLAB source files and descriptions of how to utilize them. It is assumed that the user has a basic understanding of how MATLAB scripts work and some MATLAB programming experience.

Materials Engineering↗
DOE OSTI2021

TMD fragmentation functions at N 3 LO

We compute the unpolarized quark and gluon transverse-momentum dependent fragmentation functions (TMDFFs) at next-to-next-to-next-to-leading order (N 3 LO) in perturbative QCD. The calculation is based on a relation between the TMDFF and the limit of the semi-inclusive deep inelastic scattering cross section where all final-state radiation becomes collinear to the detected hadron. The required cross section is obtained by analytically continuing our recent computation of the Drell-Yan and Higgs boson production cross section at N 3 LO expanded around the limit of all final-state radiation becoming collinear to one of the initial states. Our results agree with a recent independent calculation by Luo et al.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Benchmarking universal machine learning interatomic potentials for rapid analysis of inelastic neutron scattering data

The accurate calculation of phonons and vibrational spectra remains a significant challenge, requiring highly precise evaluations of interatomic forces. Traditional methods based on the quantum description of the electronic structure, while widely used, are computationally expensive and demand substantial expertise. Emerging universal machine learning interatomic potentials (uMLIPs) offer a transformative alternative by employing pre-trained neural network surrogates to predict interatomic forces directly from atomic coordinates. This approach dramatically reduces computation time and minimizes the need for technical knowledge. In this paper, we produce a phonon database comprising nearly 5000 inorganic crystals to benchmark the performance of several leading uMLIPs. We further assess these models in real-world applications by using them to analyze experimental inelastic neutron scattering data collected on a variety of materials. Through detailed comparisons, we identify the strengths and limitations of these uMLIPs, providing insights into their accuracy and suitability for fast calculations of phonons and related properties, as well as the potential for real-time interpretation of neutron scattering spectra. Our findings highlight how the rapid advancement of AI in science is revolutionizing experimental research and data analysis.

inelastic neutron scattering↗
NASA NTRS1980

Inelastic behavior of structural components

A more accurate procedure was developed for the determination of the inelastic behavior of structural components. The actual stress-strain curve for the mathematical of the structure was utilized to generate the force-deformation relationships for the structural elements, rather than using simplified models such as elastic-plastic, bilinear and trilinear approximations. relationships were generated for beam elements with various types of cross sections. In the generational of these curves, stress or load reversals, kinematic hardening and hysteretic behavior were taken into account. Intersections between loading and unloading branches were determined through an iterative process. Using the inelastic properties obtained, the plastic static response of some simple structural systems composed of beam elements was computed. Results were compared with known solutions, indicating a considerable improvement over response predictions obtained by means of simplified approximations used in previous investigations.

Hussain, N.↗
NASA NTRS1986

Determination of surfaces of constant inelastic strain rate at elevated temperature

An experimental effort to perform special exploratory multiaxial deformation tests on tubular specimens of type 316 stainless steel at 650 C (1200 F) is described. One test specimen was subjected to a time-independent torsional shear strain test history, and surfaces of constant inelastic strain rate (SCISRs) in an axial/torsional stress space were measured at various predetermined points during the test. A second specimen was subjected to a 14-week time-dependent (creep-recovery-creep periods) torsional shear stress histogram SCISRs determinations made at 17 points during the test. The tests were conducted in a high temperature, computer controlled axial/torsional test facility using high-temperature multiaxial extensometer. The effort was successful, and for the first time the existence of surfaces of constant inelastic strain rate was experimentally demonstrated.

Battiste, R. L.↗
DOE OSTI2023

The Migdal effect in semiconductors for dark matter with masses below ~ 100 MeV

Dark matter scattering off a nucleus has a small probability of inducing an observable ionization through the inelastic excitation of an electron, called the Migdal effect. We use an effective field theory to extend the computation of the Migdal effect in semiconductors to regions of small momentum transfer to the nucleus, where the final state of the nucleus is no longer well described by a plane wave. Our analytical result can be fully quantified by the measurable dynamic structure factor of the semiconductor, which accounts for the vibrational degrees of freedom (phonons) in a crystal. We show that, due to the sum rules obeyed by the structure factor, the inclusive Migdal rate and the shape of the electron recoil spectrum is well captured by approximating the nuclei in the crystal as free ions; however, the exclusive differential rate with respect to energy depositions to the crystal depends on the phonon dynamics encoded in the dynamic structure function of the specific material. Our results now allow the Migdal effect in semiconductors to be evaluated even for the lightest dark matter candidates (m χ ≳ 1 MeV) that can kinematically excite electrons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Low-lying baryon resonances from lattice QCD

Recent results studying the masses and widths of low-lying baryon resonances in lattice QCD are presented. The S-wave Nπ scattering lengths for both total isospins I = 1/2 and I = 3/2 are inferred from the finite-volume spectrum below the inelastic threshold together with the I = 3/2 P-wave containing the Δ(1232) resonance. A lattice QCD computation employing a combined basis of three-quark and meson-baryon interpolating operators with definite momentum to determine the coupled channel $Σπ-N\bar{K}$ scattering amplitude in the Λ(1405) region is also presented. Our results support the picture of a two-pole structure suggested by theoretical approaches based on SU(3) chiral symmetry and unitarity.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1983

Burner liner thermal/structural load modelling

The objective of this program is to develop a thermal data transfer computer program module for the burner liner thermal structural load modeling program. This will be accomplished by (1) reviewing existing methodologies for thermal data transfer and selecting three heat transfer codes for application in this program; (2) evaluating the selected codes to establish criteria for developing a computer program module to transfer thermal data from the heat transfer codes to selected stress analysis codes; (3) developing the automated thermal load transfer module; and (4) verifying and documenting the module. In aircraft turbine engine hot section components, cyclic thermal stresses are the most important damage mechanism. Consequently, accurate and reliable prediction of thermal loads is essential to improving durability. To achieve this goal, a considerable effort over the past 20 years has been devoted to the acquisition of engine temperature test data, as well as the development of accurate, reliable, and efficient computer codes for the prediction of steady state and transient temperatures and for the calculation of elastic and inelastic cyclic stresses and strains in hot section components. There is a need for continued development of these codes, because the availability of more accurate analysis techniques for complex configurations has enabled engine designers to use more sophisticated designs to achieve higher cycle efficiency and reduce weight.

Maffeo, R. J.↗