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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Advanced Modeling and Simulation Methods for Evaluation of Thermal Neutron Scattering Materials

With the rise of interest in thermal neutron scattering data for advanced reactor, criticality safety, and shielding applications, new experimental data are required for evaluation of new materials or for re-evaluation (or validations) of previously evaluated materials. New experimental data are evaluated in a three-step process: (1) computing the phonon characteristics, (2) computing the dynamic structure factor (DSF) from the data, and (3) using the experimental setup to simulate the experimental data. All three steps have challenges, ranging from the need for a sufficiently general material simulation code—a processing code that can compute the corresponding DSF—to having a detailed layout of the instrument/beamline/facility where the data were measured. Whereas phonon characteristics of materials can be computed using various methods (molecular dynamics, density functional theory, etc.), a high-fidelity computation of the DSF and the simulation of the experiment based on the DSF is vital to the accuracy of the evaluation. The latter two steps can be achieved by using the two corresponding code systems developed by instrument scientists at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory: (1) OCLIMAX, a program that calculates the dynamic structure factor from DFT and MD simulation results, and (2) MCViNE, a Monte Carlo neutron ray-tracing program designed to simulate neutron scattering experiments. Recently, polyethylene and yttrium hydride were measured at the Wide Angular-Range Chopper (ARCS) and SEQUOIA instrument stations of the SNS. These experiments are simulated using the density functional theory code, the Cambridge Serial Total Energy Package (CASTEP), to compute its phonon characteristics (eigenvalues/vectors and PDOS), which is then processed using OCLIMAX to yield the DSF, and finally the data at each instrument station are simulated by the MCViNE for comparison to the measured data for evaluation. For comparison to conventional evaluation methods, the scattering data processed from OCLIMAX are compared against those processed from the LEAPR module of NJOY, and the results from MCViNE simulations are compared against previously used simplified beamline models implemented in the Monte Carlo N-Particle (MCNP) code.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1990

Development and mechanical properties of construction materials from lunar simulants

The development of construction materials such as concrete from lunar soils without the use of water requires a different methodology than that used for conventional terrestrial concrete. Currently, this research involves two aspects: (1) liquefaction of lunar simulants with various additives in a furnace so as to produce a construction material like an intermediate ceramic; and (2) cyclic loading of simulant with different initial vacuums and densities with respect to the theoretical maximum densities (TMD). In both cases, bending, triaxial compression, extension, and hydrostatic tests will be performed to define the stress-strain strength response of the resulting materials. In the case of the intermediate ceramic, bending and available multiaxial test devices will be used, while for the compacted case, tests will be performed directly in the new device. The tests will be performed by simulating in situ confining conditions. A preliminary review of high-purity metal is also conducted.

Desai, Chandra S.↗
DOE OSTI2024

Simulating Superconducting Devices in Novel Materials Using the G4CMP Simulation Toolkit

Understanding the kinematics of phonons and charge propagation in superconducting devices is crucial for conducting low-threshold dark matter searches and minimizing correlated errors in superconducting qubits. For nearly a decade, the Geant4 Condensed Matter Physics (G4CMP) package, originally developed for the Cryogenic Dark Matter Search (CDMS) experiment, has been limited to simulating charge and phonon transport in silicon and germanium materials. In this work, we have expanded the capabilities of G4CMP to include novel substrate materials such as sapphire (Al2O3), Gallium Arsenide (GaAs), Lithium Fluoride (LiF), Calcium Tungstate (CaWO4), and Calcium Fluoride (CaF2). We demonstrate the use of this toolkit in generating phonon transport properties for these materials and compare the results with experimentally determined values where available. Additionally, we explore the performance of superconducting devices utilizing these materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Text Mining for Process–Structure–Properties Relationships in Metals

With the advent of large language models (LLMs), the vast unstructured text within millions of academic papers is increasingly accessible for materials discovery—although significant challenges remain. While LLMs offer promising few- and zero-shot learning capabilities, particularly valuable in the materials domain where expert annotations are scarce, general-purpose LLMs often fail to address key materials-specific queries without further adaptation. To bridge this gap, fine-tuning LLMs on human-labeled data is essential for effective structured knowledge extraction (Liu in The Importance of Human-Labeled Data in the Era of LLMs, 2023). Here, in this study, we introduce a novel annotation schema designed to extract generic process–structure–properties relationships from scientific literature. We demonstrate the utility of this approach using a dataset of 128 abstracts, with annotations drawn from two distinct domains: high-temperature materials (Domain I) and uncertainty quantification in simulating materials microstructure (Domain II). Initially, we developed a conditional random field (CRF) model based on MatBERT—a domain-specific BERT variant—and evaluated its performance on Domain I. Subsequently, we compared this model with a fine-tuned LLM (GPT-4o from OpenAI) under identical conditions. Our results indicate that fine-tuning LLMs can significantly improve entity extraction performance over the BERT-CRF baseline on Domain I. However, when additional examples from Domain II were incorporated, the performance of the BERT-CRF model became comparable to that of the GPT-4o model. These findings underscore the potential of our schema for structured knowledge extraction and highlight the complementary strengths of both modeling approaches.

Materials science↗
NASA NTRS1991

Development and mechanical properties of structural materials from lunar simulant

Development of versatile engineering materials from locally available materials in space is an important step toward establishment of outposts such as on the moon and Mars. Here development of the technologies for manufacture of structural and construction materials on the moon, utilizing local lunar soil (regolith), without the use of water, is an important element for habitats and explorations in space. It is also vital that the mechanical behavior such as strength and flexural properties, fracture toughness, ductility, and deformation characteristics are defined toward establishment of the ranges of engineering applications of the materials developed. The objectives include two areas: (1) thermal liquefaction of lunar simulant (at about 1100 C) with different additives (fibers, powders, etc.); and (2) development and use of a traxial test device in which lunar simulants are first compacted under cycles of loading, and then tested with different vacuums and initial confining or insitu stress. The second area was described in previous progress reports and publications; since the presently available device allows vacuum levels up to only 10(exp -4) torr, it is recommended that a vacuum pump that can allow higher levels of vacuum is acquired.

Desai, Chandra S.↗
NASA NTRS1992

Development and mechanical properties of construction materials from lunar simulant

Development of versatile engineering materials from locally available materials in space is an important step toward the establishment of outposts on the Moon and Mars. Development of the technologies for manufacture of structural and construction materials on the Moon, utilizing local lunar soil (regolith), without the use of water, is an important element for habitats and explorations in space. It is also vital that the mechanical behavior such as strength and tensile, flexural properties, fracture toughness, ductility, and deformation characteristics are defined toward establishment of the ranges of engineering applications of the materials developed. The objectives include two areas: (1) thermal 'liquefaction' of lunar simulant (at about 1100 C) with different additives (fibers, powders, etc.), and (2) development and use of a new triaxial test device in which lunar simulants are first compacted under cycles of loading, and then tested with different vacuums and initial confining or in situ stress. Details of the development of intermediate ceramic composites (ICC) and testing for their flexural and compression characteristics were described in various reports and papers. The subject of behavior of compacted simulant under vacuum was described in previous progress reports and publications; since the presently available device allows vacuum levels up to only 10(exp -4) torr, it is recommended that a vacuum pump that can allow higher levels of vacuum be utilized for further investigation.

Desai, Chandra S.↗
DOE OSTI2025

Holographic Quantum Simulation of Strongly Correlated Electron Systems

The project aimed to demonstrate a new holographic quantum simulation approach and co‐ designed quantum hardware to tackle three specific problems that fall within the broad umbrella of unraveling the physics of strongly correlated electron systems (SCES). These tasks were: (1) holographic preparation of ground‐ and thermal‐ states of correlated magnetic and electronic systems including quasi‐2d frustrated‐spin, Fermi‐Hubbard, and fractional quantum Hall (FQH) systems, (2) holographic‐simulation of long‐time out‐of‐equilibrium dynamics and (3) holographic analogs of embedding methods such as dynamical mean‐ field theory (DMFT) and density‐matrix embedding theory (DMET) to solve systems with complex structure or long‐range interactions. These tasks are prototypes for the kinds of material simulation problems of interest to BES, such as the simulation of multiferroic materials, perovskite photovoltaics and high‐temperature superconductors, that tax the capabilities of the most powerful classical supercomputers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2010

NASA MUST Paper: Infrared Thermography of Graphite/Epoxy

The focus of this project is to use Infrared Thermography, a non-destructive test, to detect detrimental cracks and voids beneath the surface of materials used in the space program. This project will consist of developing a simulation model of the Infrared Thermography inspection of the Graphite/Epoxy specimen. The simulation entails finding the correct physical properties for this specimen as well as programming the model for thick voids or flat bottom holes. After the simulation is completed, an Infrared Thermography inspection of the actual specimen will be made. Upon acquiring the experimental test data, an analysis of the data for the actual experiment will occur, which includes analyzing images, graphical analysis, and analyzing numerical data received from the infrared camera. The simulation will then be corrected for any discrepancies between it and the actual experiment. The optimized simulation material property inputs can then be used for new simulation for thin voids. The comparison of the two simulations, the simulation for the thick void and the simulation for the thin void, provides a correlation between the peak contrast ratio and peak time ratio. This correlation is used in the evaluation of flash thermography data during the evaluation of delaminations.

Comeaux, Kayla↗
DOE OSTI2021

Algorithm advances and applications of time‐dependent first‐principles simulations for ultrafast dynamics

Abstract Far from equilibrium phenomenon is a central theme of contemporary material research. Such phenomenon can exhibit itself in atomic structure and dynamics, but very often it also happens as non‐equilibrium phenomenon in the electronic structure. In ab initio material simulation, density functional theory (DFT) has played an essential role in studying electronic ground state problems. For excited states, besides many‐body perturbation theory, another powerful tool is the time dependent DFT (TDDFT) method. In particular, the real‐time TDDFT (rt‐TDDFT) method can be used to simulate many non‐equilibrium phenomena directly. Here we introduce our works on some algorithm advances based on our recently rt‐TDDFT method. This method uses the plane‐wave basis set, and significantly accelerates its efficiency by increasing the time step from 0.1–1 as in traditional methods to 0.2–0.5 fs. The noncollinear magnetic moments and spin–orbit coupling have also been included in our rt‐TDDFT method. Furthermore, a Boltzmann‐TDDFT algorithm has been developed to solve the hot carrier overheating problem in Ehrenfest dynamics, and a natural orbital branching algorithm has been developed to overcome the mean‐field approximation in Ehrenfest dynamics nuclear trajectory, thus allows stochastic multiple paths in chemical reactions. Utilizing these methods, we have studied the photoinduced ultrafast demagnetization, ultrafast phase transition, energy transfer between plasmon and hot carriers, as well as the high‐energy ion implantation and low‐energy atomic diffusion in semiconductors. We believe the tools as the ones introduced here can enable us to study a wide range of phenomena which are of great interest in modern day material research. This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Ab Initio Electronic Structure Methods Electronic Structure Theory > Density Functional Theory

Liu, Wen‐Hao↗
DOE OSTI2024

Design of a Three-Layer Impactor for Material Strength Measurements at Multi-Megabar Pressures

Off-Hugoniot loading methods for dynamic compression have been a topic of interest for many years as a means of accessing high pressures without melting a material. Simulations and an initial test experiment of a three-layer gas-gun impactor suitable for use in measuring dynamic material strength at multi-megabar pressures are described. As shown through ARES hydrocode simulations, an impactor consisting of a low-, medium-, and high-impedance material, such as TPX, Al, and Ta or Pt, can produce a quasi-isentropic loading path up to 4.6 Mbar pressure with a low homologous temperature (T/T melt = 0.1–0.25). These impactors can also be tailored to create a pressure drive suitable for a Lagrangian sound speed experiment. Simulated in-situ velocities were analyzed to determine the change in calculated strength due to non-uniformity in the impactor, which provides a measure of error sensitivity. An initial test of a three-layer projectile onto a flat target at 4.4 km/s impact velocity is reported. Finally, while the impactor incurred some delamination during firing, the measured sample/window interface velocity generally agrees with the simulated peak velocity and subsequent release, indicating the feasibility of this approach for measuring material strength.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Beyond the Condon limit: Condensed phase optical spectra from atomistic simulations

While dark transitions made bright by molecular motions determine the optoelectronic properties of many materials, simulating such non-Condon effects in condensed phase spectroscopy remains a fundamental challenge. We derive a Gaussian theory to predict and analyze condensed phase optical spectra beyond the Condon limit. Our theory introduces novel quantities that encode how nuclear motions modulate the energy gap and transition dipole of electronic transitions in the form of spectral densities. By formulating the theory through a statistical framework of thermal averages and fluctuations, we circumvent the limitations of widely used microscopically harmonic theories, allowing us to tackle systems with generally anharmonic atomistic interactions and non-Condon fluctuations of arbitrary strength. We show how to calculate these spectral densities using first-principles simulations, capturing realistic molecular interactions and incorporating finite-temperature, disorder, and dynamical effects. Our theory accurately predicts the spectra of systems known to exhibit strong non-Condon effects (phenolate in various solvents) and reveals distinct mechanisms for electronic peak splitting: timescale separation of modes that tune non-Condon effects and spectral interference from correlated energy gap and transition dipole fluctuations. We further introduce analysis tools to identify how intramolecular vibrations, solute–solvent interactions, and environmental polarization effects impact dark transitions. Moreover, we prove an upper bound on the strength of cross correlated energy gap and transition dipole fluctuations, thereby elucidating a simple condition that a system must follow for our theory to accurately predict its spectrum.

Chemistry↗
NASA NTRS1982

Photovoltaic effect in ferroelectric ceramics

The ceramic structure was simulated in a form that is more tractable to correlation between experiment and theory. Single crystals (of barium titanate) were fabricated in a simple corrugated structure in which the pedestals of the corrugation simulated the grain while the intervening cuts could be filled with materials simulating the grain boundaries. The observed photovoltages were extremely small (100 mv).

Epstein, D. J.↗
DOE OSTI2025

NEML2: An efficient and modular multiphysics constitutive modeling library for hybrid computing environments

This paper presents NEML2, an open-source, high-performance library developed for constitutive material modeling, designed to support the flexible and modular development of models for complex material behavior. Building on the foundational structure of its predecessor, NEML, the NEML2 library introduces significant improvements, including enhanced vectorization, automatic differentiation, and seamless integration with PyTorch, facilitating the application of machine learning techniques in material simulations. NEML2 provides a C++ backend with Python bindings, enabling users to create custom material models that can be executed efficiently on both CPU and GPU platforms. The library also supports coupling with Multiphysics simulation frameworks like MOOSE, making it suitable for realistic simulations involving coupled physical processes. Rigorous quality assurance through unit and regression testing ensures the reliability of results, while the extensible, user-friendly design encourages collaboration and reproducibility across the scientific community. This paper provides an overview of NEML2’s architecture, core features, and applications, highlighting its impact on accelerating material qualification and advancing computational methods in materials science.

GPU↗
NASA NTRS1994

Simulation studies for surfaces and materials strength

Computer simulation studies were conducted to investigate materials properties. All the calculations were carried out using atomic level simulation techniques which are based on semiempirical or model functions. During this project, functions with varying degrees of complexity were derived and employed in simulations. Investigations include covalently bonded materials as well as systems involving metal atoms. For small clusters calculated results provided information on various energy- and structure-related properties along with vibrational characteristics. Also, energy barriers for configurational transitions were calculated for selected cases. Simulation calculations for surfaces produced new results in areas related to surface energies, reconstructions and relaxations, surface defects, surface stresses as well as adsorption and nucleation processes. Simulations were also performed on bulk materials. Calculated results provided an atomic level understanding on energetics and structures of point defects, crystal stability, elastic properties, and materials strength for various systems. Calculations involving polymeric materials include studies of polar polymer melts and polymer/solid interfaces. Simulations employing specially developed codes provided significant information about energetics and conformational characteristics of different polymeric chains.

Halicioglu, Timur↗
NASA NTRS1990

Proof test and fatigue crack growth modeling on 2024-T3 aluminum alloy

Pressure proof testing of aircraft fuselage structures has been suggested as a means of screening critical crack sizes and of extending their useful life. The objective of this paper is to study the proof-test concept and to model the crack-growth process on a ductile material. Simulated proof and operational fatigue life tests have been conducted on cracked panels made of 2024-T3 aluminum alloy sheet material. A fatigue crack-closure model was modified to simulate the proof test and operational fatigue cycling. Using crack-growth rate and resistance-curve data, the model was able to predict crack growth during and after the proof load. These tests and analyses indicate that the proof test increases fatigue life; but the beneficial life, after a 1.33 or 1.5 proof, was less than a few hundred cycles.

Newman, J. C., Jr.↗
DOE OSTI2025

PUFFIn Software Modeling for Quality Management

PUFFIn (PENELOPE User Friendly Fast Interface) was designed as a fast and simple Monte Carlo simulation tool for the transport of photons and electrons, with a primary purpose as a learning and education tool for a broad range of static configurations in the radiation processing industry. Development of the PUFFIn software is funded by the Office of Radiological Security (ORS) within the United States National Nuclear Security Administration (NNSA). PUFFIn helps fill the education and knowledge gaps in the industry, as identified in reports by Fermilab (2017) and the IAEA (2020). PUFFIn uses the PENELOPE (NEA-2023) physics engine to perform simulations on static configurations. PUFFIn has support for multiple geometry types from simple, single material simulations to full 3D configurations created from CAD input files or images from X-Ray Tomography scans. PUFFin was designed to be easy for the novice user, it will generate the input and geometry files required by PENLOPE and will display the output plots within the PUFFIn interface. PUFFin is distributed for free but requires a free workshop so users can be adequately trained in its use. Workshops have been presented in the past at Texas A&M university, the Aerial-CRT facility in Strasbourg France and Jakarta Indonesia. PUFFIn simulations have been validated by 10 MeV ebeam experiments done at Aerial-CRT in France (Radiation Physics and Chemistry 222 (2024) 111774). Further user experimental comparisons were made at the medical product hands on workshop at Texas A&M in October 2024.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Application of Process Chemical Modeling to Optimize Radioactive Waste Disposal at the Savannah River Site - 24242

The Technical Optimization Model (TOM) is used by Savannah River Mission Completion (SRMC) to carry out facility-wide material balance and validate chemistrydependent processes for the purpose of their System Plan.The TOM simulates material movement and chemical reactions at the Tank Farm (TF), Salt Waste Processing Facility (SWPF) and Defense Waste Processing Facility (DWPF).

Georgiou, Andreas↗