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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

The northeast materials database for magnetic materials

The discovery of magnetic materials with high operating temperature ranges and optimized performance is essential for advanced applications. Current data-driven approaches are limited by the lack of accurate, comprehensive, and feature-rich databases. This study aims to address this challenge by using Large Language Models (LLMs) to create a comprehensive, experiment-based, magnetic materials database named the Northeast Materials Database (NEMAD), which consists of 67,573 magnetic materials entries (www.nemad.org). The database incorporates chemical composition, magnetic phase transition temperatures, structural details, and magnetic properties. Enabled by NEMAD, we trained machine learning models to classify materials and predict transition temperatures. Our classification model achieved an accuracy of 90% in categorizing materials as ferromagnetic (FM), antiferromagnetic (AFM), and non-magnetic (NM). The regression models predict Curie (Néel) temperature with a coefficient of determination (R 2 ) of 0.87 (0.83) and a mean absolute error (MAE) of 56K (38K). These models identified 25 (13) FM (AFM) candidates with a predicted Curie (Néel) temperature above 500K (100K) from the Materials Project. This work shows the feasibility of combining LLMs for automated data extraction and machine learning models to accelerate the discovery of magnetic materials.

Ferromagnetism↗
NASA NTRS1994

Application of materials database (MAT.DB.) to materials education

Finding the right material for the job is an important aspect of engineering. Sometimes the choice is as fundamental as selecting between steel and aluminum. Other times, the choice may be between different compositions in an alloy. Discovering and compiling materials data is a demanding task, but it leads to accurate models for analysis and successful materials application. Mat. DB. is a database management system designed for maintaining information on the properties and processing of engineered materials, including metals, plastics, composites, and ceramics. It was developed by the Center for Materials Data of American Society for Metals (ASM) International. The ASM Center for Materials Data collects and reviews material property data for publication in books, reports, and electronic database. Mat. DB was developed to aid the data management and material applications.

Liu, Ping↗
NASA NTRS1992

Materials And Processes Technical Information System (MAPTIS) LDEF materials database

The Materials and Processes Technical Information System (MAPTIS) is a collection of materials data which was computerized and is available to engineers in the aerospace community involved in the design and development of spacecraft and related hardware. Consisting of various database segments, MAPTIS provides the user with information such as material properties, test data derived from tests specifically conducted for qualification of materials for use in space, verification and control, project management, material information, and various administrative requirements. A recent addition to the project management segment consists of materials data derived from the LDEF flight. This tremendous quantity of data consists of both pre-flight and post-flight data in such diverse areas as optical/thermal, mechanical and electrical properties, atomic concentration surface analysis data, as well as general data such as sample placement on the satellite, A-O flux, equivalent sun hours, etc. Each data point is referenced to the primary investigator(s) and the published paper from which the data was taken. The MAPTIS system is envisioned to become the central location for all LDEF materials data. This paper consists of multiple parts, comprising a general overview of the MAPTIS System and the types of data contained within, and the specific LDEF data element and the data contained in that segment.

Davis, John M.↗
DOE OSTI2022

Reflections on one million compounds in the open quantum materials database (OQMD)

Abstract Density functional theory (DFT) has been widely applied in modern materials discovery and many materials databases, including the open quantum materials database (OQMD), contain large collections of calculated DFT properties of experimentally known crystal structures and hypothetical predicted compounds. Since the beginning of the OQMD in late 2010, over one million compounds have now been calculated and stored in the database, which is constantly used by worldwide researchers in advancing materials studies. The growth of the OQMD depends on project-based high-throughput DFT calculations, including structure-based projects, property-based projects, and most recently, machine-learning-based projects. Another major goal of the OQMD is to ensure the openness of its materials data to the public and the OQMD developers are constantly working with other materials databases to reach a universal querying protocol in support of the FAIR data principles.

08 HYDROGEN↗
DOE OSTI2022

A thermoelectric materials database auto-generated from the scientific literature using ChemDataExtractor

An auto-generated thermoelectric-materials database is presented, containing 22,805 data records, automatically generated from the scientific literature, spanning 10,641 unique extracted chemical names. Each record contains a chemical entity and one of the seminal thermoelectric properties: thermoelectric figure of merit, ZT; thermal conductivity, κ; Seebeck coefficient, S; electrical conductivity, σ; power factor, PF; each linked to their corresponding recorded temperature, T. The database was auto-generated using the automatic sentence-parsing capabilities of the chemistry-aware, natural language processing toolkit, ChemDataExtractor 2.0, adapted for application in the thermoelectric-materials domain, following a rule-based sentence-simplification step. Data were mined from the text of 60,843 scientific papers that were sourced from three scientific publishers: Elsevier, the Royal Society of Chemistry, and Springer. To the best of our knowledge, this is the first automatically-generated database of thermoelectric materials and their properties from existing literature. The database was evaluated to have a precision of 82.25% and has been made publicly available to facilitate the application of data science in the thermoelectric-materials domain, for analysis, design, and prediction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2018

The Planetary Materials Database

NASA provides funds for a variety of research programs whose principal focus is to collect and analyze terrestrial analog materials. These data are used to (1) understand and interpret planetary geology; (2) identify and characterize habitable environments and pre-biotic/biotic processes; (3) interpret returned data from present and past missions; and (4) evaluate future mission and instrument concepts prior to selection for flight. Data management plans are now required for these programs, but the collected data are still not generally available to the community. There is also little possibility to re-analyze the collected materials by other techniques, since there is no requirement to archive collected samples. The Planetary Materials Database (PMD) is a central, high-quality, long-term data repository, which aims to promote the field of astrobiology and increase scientific returns from NASA funded research by enabling data sharing, collaboration and exposure of non-NASA scientists to NASA research initiatives and missions. The PMD is a linked collection of databases developed using the Open Data Repository (ODR) system. The PMD will include detailed descriptions of terrestrial analog planetary materials as well as data from the instruments used in their analysis. The goal is to provide example patterns/spectra/analyses, etc. and background information suitable for use by the Space Science community. An early example showing the utility of these databases (although not in the ODR format) is the RRUFF mineral database. RRUFF, comprising 4,000+ pure mineral standards, is the most popular and widely used dataset of minerals and receives more than 180,000 queries per week from geologists and mineralogists worldwide. The PMD will be patterned after the CheMin database [3], a resource that contains all of the data collected by the MSL CheMin XRD instrument on Mars. Raw and processed CheMin data can be viewed, downloaded, reprocessed and reanalyzed using cloud-based “applications” linked to the data.

Blake, David↗
DOE OSTI2024

The ab initio amorphous materials database: Empowering machine learning to decode diffusivity

Amorphous materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven ex- ploration and design of amorphous materials is hampered by the absence of a com- prehensive database covering a broad chemical space. In this work, we present the largest computed amorphous materials database to date, generated from sys- tematic and accurate ab initio molecular dynamics (AIMD) calculations. We also show how the database can be used in simple machine-learning models to connect properties to composition and structure, here specifically targeting ionic conductiv- ity. These models predict the Li-ion diffusivity with speed and accuracy, offering a cost-effective alternative to expensive density functional theory (DFT) calculations. Furthermore, the process of computational quenching amorphous materials provides a unique sampling of out-of-equilibrium structures, energies, and force landscape, and we anticipate that the corresponding trajectories will inform future work in uni- versal machine learning potentials, impacting design beyond that of non-crystalline materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Autogenerating a Domain-Specific Question-Answering Data Set from a Thermoelectric Materials Database to Enable High-Performing BERT Models

We present a method for autogenerating a large domain-specific question-answering (QA) dataset from a thermoelectric materials database. We show that a small language model, BERT, once fine-tuned on this automatically generated dataset of 99,757 QA pairs about thermoelectric materials, affords better performance in the field of thermoelectric materials compared to a BERT model fine-tuned on the generic English-language QA data set, SQuAD-v2. We further show that mixing the two data sets (ours and SQuAD-v2), which have significantly different syntactic and semantic scopes, allows the BERT model to achieve even better performance. The best-performing BERT model fine-tuned on the mixed data set outperforms the models fine-tuned on the other two data sets by scoring an exact match of 67.93% and an F1 score of 72.29% when evaluated on our test data set. This has important implications as it demonstrates the ability to realize high-performing small language models, with modest computational resources, empowered by domain-specific materials data sets which can be generated according to our method.

biological databases↗
DOE OSTI2023

Compilation of a Solar Mirror Materials Database and an Analysis of Natural and Accelerated Mirror Exposure and Degradation

The National Renewable Energy Laboratory (NREL) has been conducting exposure experiments on solar reflectors for over four decades. Thousands of mirror samples from over one hundred suppliers have been exposed to and monitored in a range of relevant environments. These test conditions include outdoor test settings and several controlled laboratory environments. These samples have been rigorously individually characterized using a series of reflectance measurements, visual inspections, and in some cases, in-depth composition analysis to identify degradation modes, reflectance losses, and other mirror properties integral to understanding the solar reflector's life cycle. Here, this paper compiles the decades of measurement data into a concise statistical analysis. It includes exposure and degradation data for numerous reflector types, including secondary-surface reflector permutations of polymer and glass superstrates with silver and aluminum reflectors as well as front-surface reflectors. The results herein are intended to analyze environmental stressors and degradation trends among various historical and state-of-the-art solar reflectors. It may be used to support solar reflector design, effective testing methodology, and inform manufacturing decisions moving forward. Presented are the results of the compiled database and an initial analysis for degradation rate modeling using full-spectrum and wavelength-dependent approaches. The database is a growing resource hosted on a live, publicly accessible website. In conjunction with the analysis presented here, it provides a valuable resource to the solar reflector manufacturing and testing industry.

14 SOLAR ENERGY↗
NASA NTRS2007

Materials Database Development for Ballistic Impact Modeling

A set of experimental data is being generated under the Fundamental Aeronautics Program Supersonics project to help create and validate accurate computational impact models of jet engine impact events. The data generated will include material property data generated at a range of different strain rates, from 1x10(exp -4)/sec to 5x10(exp 4)/sec, over a range of temperatures. In addition, carefully instrumented ballistic impact tests will be conducted on flat plates and curved structures to provide material and structural response information to help validate the computational models. The material property data and the ballistic impact data will be generated using materials from the same lot, as far as possible. It was found in preliminary testing that the surface finish of test specimens has an effect on measured high strain rate tension response of AL2024. Both the maximum stress and maximum elongation are greater on specimens with a smoother finish. This report gives an overview of the testing that is being conducted and presents results of preliminary testing of the surface finish study.

Pereira, J. Michael↗
NASA NTRS2001

Upgrades to the TPSX Material Properties Database

The TPSX Material Properties Database is a web-based tool that serves as a database for properties of advanced thermal protection materials. TPSX provides an easy user interface for retrieving material property information in a variety of forms, both graphical and text. The primary purpose and advantage of TPSX is to maintain a high quality source of often used thermal protection material properties in a convenient, easily accessible form, for distribution to government and aerospace industry communities. Last year a major upgrade to the TPSX web site was completed. This year, through the efforts of researchers at several NASA centers, the Office of the Chief Engineer awarded funds to update and expand the databases in TPSX. The FY01 effort focuses on updating correcting the Ames and Johnson thermal protection materials databases. In this session we will summarize the improvements made to the web site last year, report on the status of the on-going database updates, describe the planned upgrades for FY02 and FY03, and provide a demonstration of TPSX.

Squire, T. H.↗
NASA NTRS1996

Development of a material property database on selected ceramic matrix composite materials

Ceramic Matrix Composites, with fiber/whisker/particulate reinforcement, possess the attractive properties of ceramics such as high melting temperature, high strength and stiffness at high temperature, low density, excellent environmental resistance, combined with improved toughness and mechanical reliability. These unique properties have made these composites an enabling technology for thermomechanically demanding applications in high temperature, high stress and aggressive environments. On a broader scale, CMC's are anticipated to be applicable in aircraft propulsion, space propulsion, power and structures, in addition to ground based applications. However, it is also true that for any serious commitment of the material toward any of the intended critical thermo-mechanical applications to materialize, vigorous research has to be conducted for a thorough understanding of the mechanical and thermal behavior of CMC's. The high technology of CMC'S is far from being mature. In view of this growing need for CMC data, researchers all over the world have found themselves drawn into the characterization of CMC's such as C/SiC, SiC/SiC, SiC/Al203, SiC/Glass, SiC/C, SiC/Blackglas. A significant amount of data has been generated by the industries, national laboratories and educational institutions in the United States of America. NASA/Marshall Space Flight Center intends to collect the 'pedigreed' CMC data and store those in a CMC database within MAPTIS (Materials and Processes Technical Information System). The task of compilation of the CMC database is a monumental one and requires efforts in various directions. The project started in the form of a summer faculty fellowship in 1994 and has spilled into the months that followed and into the summer faculty fellowship of 1995 and has the prospect of continuing into the future for a healthy growth, which of course depends to a large extent on how fast CMC data are generated. The 10-week long summer fellowship has concentrated, basically, on establishing the procedure for a smooth transfer of data into a CMC database on MAPTIS which is a vital part of the following broader picture of the project.

Mahanta, Kamala↗
NASA NTRS2003

Infrared Database for Process Support Materials

Process support materials' compatibility with cleaning processes is critical to ensure final hardware cleanliness and that performance requirements are met. Previous discovery of potential contaminants in process materials shows the need for incoming materials testing and establishment of a process materials database. The Contamination Control Team of the Materials, Processes, and Manufacturing (MP&M) Department at Marshall Space Flight Center (MSFC) has initiated the development of such an infrared (IR) database, called the MSFC Process Materials IR database, of the common process support materials used at MSFC. These process support materials include solvents, wiper cloths, gloves, bagging materials, etc. Testing includes evaluation of the potential of gloves, wiper cloths, and other items to transfer contamination to handled articles in the absence of solvent exposure, and the potential for solvent exposure to induce material degradation. This Technical Memorandum (TM) summarizes the initial testing completed through December 2002. It is anticipated that additional testing will be conducted with updates provided in future TMs.Materials were analyzed using two different IR techniques: (1) Dry transference and (2) liquid extraction testing. The first of these techniques utilized the Nicolet Magna 750 IR spectrometer outfitted with a horizontal attenuated total reflectance (HATR) crystal accessory. The region from 650 to 4,000 wave numbers was analyzed, and 50 scans were performed per IR spectrum. A dry transference test was conducted by applying each sample with hand pressure to the HATR crystal to first obtain a spectrum of the parent material. The material was then removed from the HATR crystal and analyzed to determine the presence of any residues. If volatile, liquid samples were examined both prior to and following evaporation.The second technique was to perform an extraction test with each sample in five different solvents.Once the scans were complete for both the dry transference and the extraction tests, the residue from each scan was interpreted.

Bennett, K. E.↗
NASA NTRS1997

"TPSX: Thermal Protection System Expert and Material Property Database"

The Thermal Protection Branch at NASA Ames Research Center has developed a computer program for storing, organizing, and accessing information about thermal protection materials. The program, called Thermal Protection Systems Expert and Material Property Database, or TPSX, is available for the Microsoft Windows operating system. An "on-line" version is also accessible on the World Wide Web. TPSX is designed to be a high-quality source for TPS material properties presented in a convenient, easily accessible form for use by engineers and researchers in the field of high-speed vehicle design. Data can be displayed and printed in several formats. An information window displays a brief description of the material with properties at standard pressure and temperature. A spread sheet window displays complete, detailed property information. Properties which are a function of temperature and/or pressure can be displayed as graphs. In any display the data can be converted from English to SI units with the click of a button. Two material databases included with TPSX are: 1) materials used and/or developed by the Thermal Protection Branch at NASA Ames Research Center, and 2) a database compiled by NASA Johnson Space Center 9JSC). The Ames database contains over 60 advanced TPS materials including flexible blankets, rigid ceramic tiles, and ultra-high temperature ceramics. The JSC database contains over 130 insulative and structural materials. The Ames database is periodically updated and expanded as required to include newly developed materials and material property refinements.

Squire, Thomas H.↗