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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Engineering Precisely Controlled Negative and Zero Thermal Expansion Behaviors in Metal-Organic Frameworks

Positive thermal expansion can cause significant stress or even catastrophic device failure in applications where materials are placed in confined environments. At material interfaces such as coatings, thermal expansion effects can also lead to cracking and peeling behavior. The ability to impart controlled thermal expansion properties in an array of designs via additive manufacturing technologies would mitigate such problems and bring significant value to various materials science and engineering challenges. Negative thermal expansion materials are of interest for composite material applications whereby they can compensate for the behavior of a positive thermal expansion matrix. This Truman Fellowship LDRD research project presents complimentary experimental and molecular modeling results towards the fundamental understanding and development of metal-organic framework (MOF) materials with controlled thermal expansion properties. Design strategies for imparting precisely tailored negative, zero, and positive thermal expansion regimes in MOFs are studied and the implications of these design strategies for the use of MOFs as an emergent negative thermal expansion material class are examined. Challenges towards exploiting this nanoscale behavior at length scales relevant to composite material systems are introduced. ACKNOWLEDGEMENTS I will be forever grateful to the Truman Fellowship Selection Committee for providing me with the opportunity to pursue this research project. The unique opportunity to carry out this exciting scientific research with all of the resources and support that Sandia has to offer has been a truly rewarding experience. I would like to especially thank Yolanda Moreno for her endless assistance throughout my time as a Truman Fellow. It is hard to imagine a more supportive and stimulating scientific environment to carry out this research. I would also like to thank all of my colleagues and the individuals that have collaborated with me throughout this Fellowship, both internal and external to Sandia. Many of you appear as co-authors on the publications resulting from this LDRD, including especially fruitful collaborations with researchers at the Georgia Institute of Technology and the University of Amsterdam. I cannot express enough my gratitude for the significant role that you all played in shaping my educational experience and the success during my time at Sandia as a Truman Fellow.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Coherent diffractive imaging with twisted X-rays: Principles, applications, and outlook

Recent technological breakthroughs in synchrotron and x-ray free electron laser facilities have revolutionized nanoscale structural and dynamic analyses in condensed matter systems. This review provides a comprehensive overview of the advancements in coherent scattering and diffractive imaging techniques, which are now at the forefront of exploring materials science complexities. These techniques, notably Bragg coherent diffractive imaging and x-ray photon correlation spectroscopy, x-ray magnetic dichroism, and x-ray correlation analysis leverage beam coherence to achieve volumetric three-dimensional imaging at unprecedented sub-nanometer resolutions and explore dynamic phenomena within sub-millisecond timeframes. Such capabilities are critical in understanding and developing advanced materials and technologies. Simultaneously, the emergence of chiral crystals—characterized by their unique absence of standard inversion, mirror, or other roto-inversion symmetries—presents both challenges and opportunities. These materials exhibit distinctive interactions with light, leading to phenomena such as molecular optical activity, chiral photonic waveguides, and valley-specific light emissions, which are pivotal in the burgeoning fields of photonic and spintronic devices. This review elucidates how novel x-ray probes can be leveraged to unravel these properties and their implications for future technological applications. A significant focus of this review is the exploration of new avenues in research, particularly the shift from conventional methods to more innovative approaches in studying these chiral materials. Inspired by structured optical beams, the potential of coherent scattering techniques utilizing twisted x-ray beams is examined. This promising direction not only offers higher spatial resolution but also opens the door to previously unattainable insights in materials science. By contextualizing these advancements within the broader scientific landscape and highlighting their practical applications, this review aims to chart a course for future research in this rapidly evolving field.

Physics↗
NASA NTRS1986

The crack layer approach to toughness characterization in steel

In a study of the laws of crack propagation and toughness characterization, it is feasible to employ two alternative approaches, including the fracture mechanics approach and the material science approach. The crack layer (CL) theory discussed by Khandogin and Chudnovsky (1978) and Chudnovsky (1980) considers the crack together with the surrounding defects as one system which has several degrees of freedom. It is pointed out that the CL theory defines the relationship between the parameters of fracture mechanics and the characteristics of microstructural changes which are the subject of material science. Experiments are described, taking into account a toughness characterization test and microscopic studies. Attention is given to a phenomenological study of toughness characterization, the morphology of crack layer, and the evaluation of energy stored in the dislocation network.

Bessendorff, M.↗
DOE OSTI2021

Enabling deeper learning on big data for materials informatics applications

Abstract The application of machine learning (ML) techniques in materials science has attracted significant attention in recent years, due to their impressive ability to efficiently extract data-driven linkages from various input materials representations to their output properties. While the application of traditional ML techniques has become quite ubiquitous, there have been limited applications of more advanced deep learning (DL) techniques, primarily because big materials datasets are relatively rare. Given the demonstrated potential and advantages of DL and the increasing availability of big materials datasets, it is attractive to go for deeper neural networks in a bid to boost model performance, but in reality, it leads to performance degradation due to the vanishing gradient problem. In this paper, we address the question of how to enable deeper learning for cases where big materials data is available. Here, we present a general deep learning framework based on Individual Residual learning (IRNet) composed of very deep neural networks that can work with any vector-based materials representation as input to build accurate property prediction models. We find that the proposed IRNet models can not only successfully alleviate the vanishing gradient problem and enable deeper learning, but also lead to significantly (up to 47%) better model accuracy as compared to plain deep neural networks and traditional ML techniques for a given input materials representation in the presence of big data.

36 MATERIALS SCIENCE↗
NASA NTRS1987

Recent results from MAUS payloads

Project MAUS is a part of the German material sciences program and provides autonomous payloads for the Space Shuttle. These payloads are housed in canisters which are identical with those of NASA's Get-Away-Special program. The main components of the hardware are: a standard system consisting of power supply, experiment control, data acquisition and the experiment modules containing experiment specific hardware. Up to now, three MAUS modules with experiments from the area of material sciences have been flown as GAS payloads. Results will be reported from GAS Payload Number G-27 and G-28 flown aboard STS-51G.

Otto, G. H.↗
DOE OSTI2019

Axisymmetric and Focusing Analyzers to Enable Efficient Powder and Residual Stress Neutron Diffractometers

Project Summary: Company: Adelphi Technology, Inc., Redwood City, CA 94063-4121 DOE Phase 1 STTR PI: Dr. Jay Theodore Cremer, Jr. Chief Scientist at Adelphi Technology, Inc. DOE Phase 1 STTR with: Dr. Boris Khaykovich of Massachusetts Institute of Technology (MIT) MIT Nuclear Reactor Laboratory DOE Phase 1 STTR Title: Axisymmetric and Focusing Analyzers to Enable Efficient Powder and Residual Stress Neutron Diffractometers Statement of the problem or situation that is being addressed: Although thermal and cold neutron scattering is widely used, and is critical for success in many areas of materials science and engineering, relatively low neutron fluxes severely limit applications of not only laboratory neutrons generators, but also large national neutron facilities. State-of-the-art thermal and cold neutron sources are large expensive national facilities, which serve diverse community of scientific and industrial users. The constant need to improve the instruments performance, stems from the fact that neutron methods are gaining in popularity, and becoming more and more powerful, while new neutron sources are not being constructed, so as to keep pace with the developments and needs of the scientific community. Small research reactors at universities and National Labs, and laboratory-based neutron generators, are necessary not only for education and training, but also when samples cannot be transported to other facilities. However, the standard neutron techniques, which were developed for high-flux facilities, require much higher efficiencies to be used effectively with the low fluxes of small sources. Thus, the efficient use of neutron sources, such as with our proposed analyzer, is important for the progress and broader use of these neutron techniques. General statement of how this problem is being addressed: We strive to achieve the goal of efficient use of available thermal and cold neutrons, by introducing here, novel analyzers for powder diffraction and stress-strain measurements. These analyzers will enable polychromatic cold and thermal neutron diffractometers, which will have much higher throughput than existing instruments. At large national facilities, such as at Oak Ridge National Laboratory, these analyzers would enable very fast instruments for screening of multiple samples, for measuring kinetic processes, or for measuring residual stress tensors. Commercial Applications and Other Benefits: By combining the novel analyzers with the Adelphi thermal neutron generator, we will open a new market, which includes the testing of samples that cannot be transported, such as nuclear fuels, or the testing of parts during production. Given the reasonable cost and size of our proposed analyzer systems, along with the continuing development of more powerful thermal neutron generators, the proposed analyzers will be suitable for weak neutrons sources, which are installed at small to large university, industrial, and government laboratories. Key Words: Neutron powder diffraction, residual stress measurements, thermal neutron generators, TRIGA reactors, low flux thermal and cold neutron sources, neutron diffraction. Summary for Members of Congress: Thermal and cold neutron beams are a powerful materials science probe, which provide unique information about the structure of matter. The proposed innovations expand the reach of neutron-based investigations to new materials and industries by enabling new instrumentation capabilities, thereby greatly enhancing and expanding the role of small, laboratory-based neutron instrumentation, and improving education and training of neutron users.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1966

1965 publications by Materials Division

Annotated abstracts of materials science technical memorandum - plastic, composite, explosive, lubricant, engineering, propellant, alloy, and heat carrying materials

EXPLOSIVE↗
NASA NTRS1996

Impact of Multimedia and Network Services on an Introductory Level Course

We will demonstrate and describe the impact of our use of multimedia and network connectivity on a sophomore-level introductory course in materials science. This class services all engineering students, resulting in large (more than 150) class sections with no hands-on laboratory. In 1990 we began to develop computer graphics that might substitute for some laboratory or real-world experiences, and demonstrate relationships hard to show with static textbook images or chalkboard drawings. We created a comprehensive series of modules that cover the entire course content. Called VIMS (Visualizations in Materials Science), these are available in the form of a CD-ROM and also via the internet.

Russ, John C.↗
DOE OSTI2025

Multiplexing Focusing Analyzer for Efficient Stress-Strain Measurements

Statement of the problem or situation that is being addressed. Although thermal and cold neutron scattering is widely used and is critical for success in many areas of materials science and engineering, relatively low neutron fluxes severely limit applications of not only laboratory neutrons generators, but also large national neutron facilities. State-of-the-art thermal and cold neutron sources are large expensive national facilities, which serve diverse community of scientific and industrial users. The constant need to improve the instruments performance, stems from the fact that neutron methods are gaining in popularity, and becoming more and more powerful, while new neutron sources are not being constructed to keep pace with the developments and needs of the scientific community. Small research reactors at universities and National Labs, and laboratory-based neutron generators, are necessary not only for education and training, but also when samples cannot be transported to other facilities. However, the standard neutron techniques, which were developed for high-flux facilities, require much higher efficiencies to be used effectively with the low fluxes of small sources. Thus, the efficient use of neutron sources, such as with our proposed analyzer, is important for the progress and broader use of these neutron techniques. General statement of how this problem is being addressed. We propose to design and demonstrate novel diffractive optical device, which will enable very efficient residual stress neutron diffractometers. The proposed device will be a multi-foil analyzer, where each foil is constructed of focusing bent single crystals of Si. Such device will enable polychromatic residual stress neutron diffraction. At large national facilities, such as at Oak Ridge National Laboratory, these analyzers would enable very fast measurements for determining residual stress tensors, raster large samples or screen multiple samples. Commercial Applications and Other Benefits The outcome of this project would be the demonstration of commercial devices, novel neutron optical components, which could be utilized to improve the performance of existing instruments or build novel neutron scattering instruments at DOE neutron facilities and commercial laboratory neutron sources. These new devices will widen the scope of research conducted using neutrons and enable measurements not feasible at present. Summary for Members of Congress Thermal and cold neutron beams are a powerful materials science probe, which provide unique information about the structure of matter. The proposed innovations expand the reach of neutron-based investigations to new materials and industries by enabling new instrumentation capabilities, thereby greatly enhancing and expanding the role of small, laboratory-based neutron instrumentation, and improving education and training of neutron users.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Accelerating Discovery of Atomistic Defects via Machine Learning

The quantification of defects such as vacancies in crystalline structures is a cornerstone of materials science research. Traditional efforts often rely on manual detection, a process that is time-intensive, prone to human error, and challenging to scale. Here we leverage machine learning (ML) methods to identify and quantify vacancies within a crystalline lattice, aiming to expedite detection while improving accuracy. Additionally, we explore the transferability of these ML techniques, identifying characteristics of atomistic imaging data that complicate this task. We show how the integration of ML can drive innovation, providing a powerful tool that will play an increasingly crucial role in the future of materials science.

2D materials↗
DOE OSTI2023

Externally Heated Diamond ANvil Cell Experimentation (EH-DANCE) for studying materials and processes under extreme conditions

Externally heated diamond anvil cells provide a stable and uniform thermal environment, making them a versatile device to simultaneously generate high-pressure and high-temperature conditions in various fields of research, such as condensed matter physics, materials science, chemistry, and geosciences. The present study features the Externally Heated Diamond ANvil Cell Experimentation (EH-DANCE) system, a versatile configuration consisting of a diamond anvil cell with a customized microheater for stable resistive heating, bidirectional pressure control facilitated by compression and decompression membranes, and a water-cooled enclosure suitable for vacuum and controlled atmospheres. This integrated system excels with its precise control of both pressure and temperature for mineral and materials science research under extreme conditions. Here, we showcase the capabilities of the system through its successful application in the investigation of the melting temperature and thermal equation of state of high-pressure ice-VII at temperatures up to 1400 K. The system was also used to measure the elastic properties of solid ice-VII and liquid H 2 O using Brillouin scattering and Raman spectra of carbonates using Raman spectroscopy, highlighting the potential of the EH-DANCE system in high-pressure research.

Instruments & Instrumentation↗
DOE OSTI2023

Anisotropic Excitons Reveal Local Spin Chain Directions in a van der Waals Antiferromagnet

A long‐standing pursuit in materials science is to identify suitable magnetic semiconductors for integrated information storage, processing, and transfer. Van der Waals magnets have brought forth new material candidates for this purpose. Recently, sharp exciton resonances in antiferromagnet NiPS 3 have been reported to correlate with magnetic order, that is, the exciton photoluminescence intensity diminishes above the Néel temperature. Here, it is found that the polarization of maximal exciton emission rotates locally, revealing three possible spin chain directions. This discovery establishes a new understanding of the antiferromagnet order hidden in previous neutron scattering and optical experiments. Furthermore, defect‐bound states are suggested as an alternative exciton formation mechanism that has yet to be explored in NiPS 3 . The supporting evidence includes chemical analysis, excitation power, and thickness dependent photoluminescence and first‐principles calculations. This mechanism for exciton formation is also consistent with the presence of strong phonon side bands. This study shows that anisotropic exciton photoluminescence can be used to read out local spin chain directions in antiferromagnets and realize multi‐functional devices via spin‐photon transduction.

36 MATERIALS SCIENCE↗
DOE OSTI2017

MST e-News July 2017

This is the July 2017 edition of the Materials Science and Technology Division newsletter.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Determination of the Critical Parameters for Remote Microscope Control

As part of a program to determine the capabilities of Telescience as applied to Microgravity Materials Science the need for a remotely controlled microscope was recognized. For this purpose we equipped a microscope with an X-Y-Z positioning device and motors on the zoom and focus controls. Computer control of these devices allowed remote operation. A standard TV camera was mounted to the computer controlled video board which could compress the image in resolution and grey scale. The operator control console was programmed to display three still video pictures as well as provide command access. A standard data transfer network was used to transmit the video data files and the command interaction was via a high speed phone modem. This system, with the microscope in the Microgravity Materials Science Laboratory (MMSL) at LeRC and the control at RPI, was used to determine the accuracy of setting, time required to achieve setting and the operator ease factor. It was found that the focus setting could be established well within the resolution limit of the TV system and that each motion took about 50 seconds and approximately 12 minutes was required to reach ?best? focus. These times could be reduced significantly with operator experience. The operators were provided with ancillary equipment which provided assistance in making the necessary decisions and they reported satisfaction with the control.

Hahn, R. C.↗
DOE OSTI2019

High-throughput simulations for insight into grain boundary structure-property relationships and other complex microstructural phenomena

High-throughput simulations can be a powerful tool in the discovery of new materials and behaviors. As part of a special issue on Rising Stars in Computational Materials Science, this paper uses the work of the author to show how high-throughput simulations have had an impact in grain boundary structure-property relationships and other complex microstructural phenomena. The work demonstrates how new tools designed to analyze large datasets produced by high-throughput simulations are enabling comprehensive grain boundary structure-property relationships to be obtained. High-throughput simulations are also used to demonstrate the impact descriptive and inferential statistics has had in extracting key aspects of deformation in metallic glasses. Finally, several different examples are used to show a balanced approach between simulations designed to survey and simulations designed for detailed analysis. Together, the two approaches provide a comprehensive picture of the variety of behaviors that exist, while ensuring that the physics underlying the behaviors are thoroughly understood.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Attention-based explainability for structure–property relationships

Machine learning methods are emerging as a universal paradigm for constructing correlative structure–property relationships in materials science based on multimodal characterization. However, this necessitates the development of methods for the physical interpretability of the resulting correlative models. Here, we demonstrate the potential of attention-based neural networks for revealing structure–property relationships and the underlying physical mechanisms, using the ferroelectric properties of PbTiO3 thin films as a case study. Through the analysis of attention scores, we disentangle the influence of distinct domain patterns on the polarization switching process. The attention-based Transformer model is explored both as a direct interpretability tool and as a surrogate for explaining representations learned via unsupervised machine learning, enabling the identification of physically grounded correlations. We compare attention-derived interpretability scores with classical SHapley Additive exPlanations analysis and show that, in contrast to applications in natural language processing, attention mechanisms in materials science exhibit high efficiency in highlighting meaningful structural features.

Slautin, Boris [Independent Researcher]↗
DOE OSTI2019

A two-set order parameters phase-field modeling of crack deflection/penetration in a heterogeneous microstructure

Modeling of crack deflection/penetration or manifested as intergranular/transgranular fracture in polycrystals has long been a challenge in both fracture mechanics and materials science. A phase-field model formulated with two-set order parameters describing the crack field and the microstructure field respectively, is herein established to investigate the competition between crack penetration and deflection at an interface. The advantages of the proposed model are three-fold: (1) the fracture toughness of grain boundaries and/or interfaces, besides single crystal properties (e.g., Young’s modulus, Poisson ratio, and fracture toughness), can be automatically incorporated, (2) cohesive interfaces are treated in one phase-field framework in comparison with the integrated phase-field and cohesive zone model in which cohesive elements have to be manually placed at the interface, and (3) two-set order parameters enable to describe the concurrent crack propagation and microstructure evolution. The proposed model is validated by comparing the simulated critical deflection angles with the results from theoretical analysis of the linear elastic fracture mechanics and the experiments. The model is then applied to a heterogeneous Silicon Nitride polycrystal to determine the effect of interface fracture toughness on the intergranular/transgranular fracture transition and the effective toughness of the materials.

Chen, Hu↗
DOE OSTI2017

International symposium on clusters and nanomaterials (energy and life-sciences applications)

The International Symposium on Clusters and Nanomaterials was held in Richmond, Virginia during October 26-29, 2015. The symposium focused on the roles clusters and nanostructures play in solving outstanding problems in clean and sustainable energy and life sciences applications; two of the most important issues facing science and society. Many of the materials issues in renewable energies, environmental impacts of energy technologies as well as beneficial and toxicity issues of nanoparticles in health are intertwined. Realizing that both fundamental and applied materials issues require a multidisciplinary approach the symposium provided a forum by bringing researchers from physics, chemistry, materials science, and engineering fields to share their ideas and results, identify outstanding problems, and develop new collaborations. Clean and sustainable energy sessions addressed challenges in production, storage, conversion, and efficiency of renewable energies such as solar, wind, bio, thermo-electric, and hydrogen. Environmental issues dealt with air- and water-pollution and conservation, environmental remediation and hydrocarbon processing. Topics in life sciences included therapeutic and diagnostic methods as well as health hazards attributed to nanoparticles. Cross-cutting topics such as reactions, catalysis, electronic, optical, and magnetic properties were also covered. The symposium attracted 132 participants from 24 countries in the world. It featured 39 invited speakers in 14 plenary sessions, in addition to one key-note session. Eighty-five contributed papers were presented in two poster sessions and 14 papers from this list were selected to be presented orally at the end of each session to highlight hot topics. Papers presented at the symposium were reviewed and published in SPIE so that these can reach a wide audience. The symposium was highly interactive with ample time allotted for discussions and making new collaborations. The participants’ response was that this was a high quality conference and covered topics at the cutting edge of science and technology. The symposium was endorsed by the American Physical Society, The Materials Research Society, SPIE, The Metallurgical Society, and the American Vacuum Society. The symposium was supported by external grants from the National Science Foundation and the Department of Energy as well as by internal grants from Virginia Commonwealth University (Offices of the President, Provost and Vice President of Academic Affairs, Vice President of Research, Vice Provost for Life Sciences, Dean of the College of Humanities and Sciences, and the Dean of the School of Engineering). The funding from DOE was used to support partial expenses of invited speakers, students and postdoctoral fellows.

36 MATERIALS SCIENCE↗