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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 OSTI2020

Smoky Mountain Data Challenge 2020: An Open Call to Solve Data Problems in the Areas of Neutron Science, Material Science, Urban Modeling and Dynamics, Geophysics, and Biomedical Informatics

The 2020 Smoky Mountains Computational Sciences and Engineering Conference enlists research scientists from across Oak Ridge National Laboratory (ORNL) to be data sponsors and help create data analytics challenges for eminent data sets at the laboratory. This work describes the significance of each of the seven data sets and their as- sociated challenge questions. The challenge questions for each data set were required to cover multiple difficulty levels. An international call for participation was sent to students, and researchers asking them to form teams of up to four people to apply novel data analytics techniques to these data sets.

Parete-Koon, Suzanne↗
DOE OSTI2017

Viewpoint Set on Nuclear Materials Science

Materials science has historically played critical roles in developing today’s nuclear energy systems. The current mainstream nuclear materials such as the zirconium alloys for fuels and core components and the reactor pressure vessel (RPV) steels were essential enabling materials for present day nuclear power and they undergo continued science-based fine tuning. Discovery of void swelling and other radiation effect phenomena in a fast neutron spectrum is largely responsible for the development of modern nuclear steels with enhanced radiation tolerance and, to a certain extent, the struggle of fast spectrum reactor development. Understandings the effects of neutron irradiation and the operating thermochemical environment in heat-resistant alloys, core graphite, and SiC-coated particle fuels have enabled the high temperature helium cooled reactors as a passively safe nuclear energy technology that is now anticipating mass deployment.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2013

Materials Science and Materials Chemistry for Large Scale Electrochemical Energy Storage: From Transportation to Electrical Grid

Large-scale electrical energy storage has become more important than ever for reducing fossil energy consumption in transportation and for the widespread deployment of intermittent renewable energy in electric grid. However, significant challenges exist for its applications. Here, the status and challenges are reviewed from the perspective of materials science and materials chemistry in electrochemical energy storage technologies, such as Li-ion batteries, sodium (sulfur and metal halide) batteries, Pb-acid battery, redox flow batteries, and supercapacitors. Perspectives and approaches are introduced for emerging battery designs and new chemistry combinations to reduce the cost of energy storage devices.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2016

Theory-Guided Machine Learning in Materials Science

Materials scientists are increasingly adopting the use of machine learning tools to discover hidden trends in data and make predictions. Applying concepts from data science without foreknowledge of their limitations and the unique qualities of materials data, however, could lead to errant conclusions. The differences that exist between various kinds of experimental and calculated data require careful choices of data processing and machine learning methods. Here, we outline potential pitfalls involved in using machine learning without robust protocols. We address some problems of overfitting to training data using decision trees as an example, rational descriptor selection in the field of perovskites, and preserving physical interpretability in the application of dimensionality reducing techniques such as principal component analysis. We show how proceeding without the guidance of domain knowledge can lead to both quantitatively and qualitatively incorrect predictive models.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Artificial intelligence in computational materials science

In this themed collection we aim to broadly review some of the critical, recent progress in the application of AI/ML to various aspects of computational materials science and materials science more broadly. In this collection spread across two issues, we have assembled a collection of articles from leaders in the broad domain of applying AI/ML, which we collectively refer to as ML, in computational materials science. Together these articles curate the critical, recent progress in the application of ML to various aspects of materials science. Furthermore, these include ML approaches for understanding and driving electron microscopy, designing energy materials and the discovery of principles and materials relevant to the design of materials for the future, studying crystal nucleation and growth, the use of ML to describe force fields governing material and molecular behavior, and other topics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Replicating Machine Learning Experiments in Materials Science

Transparency and reproducibility are important aspects of validation for Machine Learning (ML) models that are not fully understood and applies independently of the application domain.We offer a case study of reproducibility that highlights the challenges encountered when attempting to reproduce analyzes obtained with Machine Learning methods in materials informatics. Our study explores prediction results obtained with ML models and issues in training data serving as input. We discuss challenges related to theory-driven and numerical errors in training data, lack of reproducibility across platforms and versions, and effects of randomness when varying hyperparameters. In addition to model accuracy, a main metric of interest in the ML community, our results show that model sensitivity may be equally important for applying ML in domain applications such a materials science.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Tracking materials science data lineage to manage millions of materials experiments and analyses

Abstract In an era of rapid advancement of algorithms that extract knowledge from data, data and metadata management are increasingly critical to research success. In materials science, there are few examples of experimental databases that contain many different types of information, and compared with other disciplines, the database sizes are relatively small. Underlying these issues are the challenges in managing and linking data across disparate synthesis and characterization experiments, which we address with the development of a lightweight data management framework that is generally applicable for experimental science and beyond. Five years of managing experiments with this system has yielded the Materials Experiment and Analysis Database (MEAD) that contains raw data and metadata from millions of materials synthesis and characterization experiments, as well as the analysis and distillation of that data into property and performance metrics via software in an accompanying open source repository. The unprecedented quantity and diversity of experimental data are searchable by experiment and analysis attributes generated by both researchers and data processing software. The search web interface allows users to visualize their search results and download zipped packages of data with full annotations of their lineage. The enormity of the data provides substantial challenges and opportunities for incorporating data science in the physical sciences, and MEAD’s data and algorithm management framework will foster increased incorporation of automation and autonomous discovery in materials and chemistry research.

Soedarmadji, Edwin↗
DOE OSTI2021

Machine learning in materials science: From explainable predictions to autonomous design

The advent of big data and algorithmic developments in the field of machine learning (and artificial intelligence, in general) have greatly impacted the entire spectrum of physical sciences, including materials science. Materials data, measured or computed, combined with various techniques of machine learning have been employed to address a myriad of challenging problems, such as, development of efficient and predictive surrogate models for a range of materials properties, screening and down-selection of novel candidate materials for targeted applications, new methodologies to improve and further expedite molecular and atomistic simulations, with likely many more important developments to come in the foreseeable future. While the applications thus far have provided a glimpse of the true potential data-enabled routes have to offer, it has also become clear that further progress in this direction hinges on our ability to understand, explain and rationalize findings of a machine learning model in light of the domain-knowledge. This focused review provides an overview of the main areas where machine learning has been widely and successfully used in materials science. Subsequently, a brief discussion of several techniques that have been helpful in extracting physically-meaningful insights, causal relationships and design-centric knowledge from materials data is provided. Finally, we identify some of the imminent opportunities and challenges that materials community faces in this exciting and rapidly growing field.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Sandia's Research in Support of COVID-19 Pandemic Response: Materials Science

Sandia Materials Science Investment Area contributed to the SARS-CoV-2 virus and COVID-19 disease which represent the most significant pandemic threat in over 100 years. We completed a series of 7, short duration projects to provide innovative materials science research and development in analytical techniques to aid the neutralization of COVID-19 on multiple surfaces, approaches to rapidly decontaminate personal protective equipment, and pareto assessment of construction materials for manufacturing personal protective equipment. The developed capabilities and processes through this research can help US medical personnel, government installations and assets, first responders, state and local governments, and multiple federal agencies address the COVID-19 Pandemic.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Accelerated data-driven materials science with the Materials Project

The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.

Horton, Matthew K↗
DOE OSTI2013

SLAC National Accelerator Laboratory FACET & TEST BEAM FACILITIES PROPOSAL: Development of Electron Radiography for Material Science

The material science community is presently limited by diagnostics in both the fabrication of materials and measuring the resulting materials characteristics of these new fabrication techniques. Because of this limitation the community is forced into an empirical mode of material fabrication, where expert judgment is used to guide manufacturing processes and the resulting materials are inspected and tested for the desired characteristics. This development approach can be time consuming and costly. The solution to this problem is to improve our fundamental understanding of materials, which requires the development of new diagnostics capable of measurement at the micron length scale, during both processing and during testing. These new measurements will enable a fundamental understanding of material characteristics allowing the development of predictive models, which will in turn enable material engineering by design rather than today’s empirical approach. Solving this problem has become a grand challenge for the materials science community. Los Alamos plans to address this challenge through the development of new diagnostics capable of measurements at the smallest length scales through the Multi-Probe Diagnostic Hall (MPDH) at the planned MaRIE (Material and Radiation In Extremes) Facility. One of the probes will be a coherent photon beam generated by an FEL driven by a multi-GeV electron beam. The photons will be used for diffraction measurements as well as radiography of relatively thin samples (nearly single grains). The same multi-GeV electron beam can be used to directly radiograph thicker systems (many grains or “bulk” material), providing high resolution measurements of the density distribution of materials during both fabrication and dynamic testing. This technique, electron radiography or eRad, that has been identified by LANL as one of the probes required to meet this grand challenge has never been demonstrated with high energy electrons. We propose to begin development of this technique with the electron beam available at FACET.

47 OTHER INSTRUMENTATION↗
DOE OSTI2017

Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows

We introduce atomate, an open-source Python framework for computational materials science simula-tion, analysis, and design with an emphasis on automation and extensibility. Built on top of open sourcePython packages already in use by the materials community such as pymatgen, FireWorks, and custodian,atomate provides well-tested workflow templates to compute various materials properties such as elec-tronic bandstructure, elastic properties, and piezoelectric, dielectric, and ferroelectric properties. Atomatealso enables the computational characterization of materials by providing workflows that calculate X-rayabsorption (XAS), Electron energy loss (EELS) and Raman spectra. One of the major features of atomate isthat it provides both fully functional workflows as well as reusable components that enable one to com-pose complex materials science workflows that use a diverse set of computational tools. Additionally,atomate creates output databases that organize the results from individual calculations and contains abuilder framework that creates summary reports for each computed material based on multiplesimulations.

Mathew, Kiran↗