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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Commentary: The Hash House Harriers and the winding path to materials discovery

Materials science research can be both very demanding and extremely rewarding. In this Commentary, in my own research of new electronic and magnetic materials, I give numerous exemplars of the path followed to materials discovery. I also highlight the parallels between my research experiences with the pastime of running. I hope that my thoughts will help guide junior researchers along the often tortuous and exciting path to new materials and that I can teach them to be open minded and persistent about following new lines of discovery. “No-pain, no-gain” applies to many things in life, running and scientific research being just two examples, but I hope in the case of scientific research that I can convince you the gain normally outweighs the pain.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Interstitial and interlayer ion diffusion geometry extraction in graphitic nanosphere battery materials

Large-scale molecular dynamics (MD) simulations are commonly used for simulating the synthesis and ion diffusion of battery materials. A good battery anode material is determined by its capacity to store ion or other diffusers. However, modeling of ion diffusion dynamics and transport properties at large length and long time scales would be impossible with current MD codes. To analyze the fundamental properties of these materials, therefore, we turn to geometric and topological analysis of their structure. In this paper, we apply a novel technique inspired by discrete Morse theory to the Delaunay triangulation of the simulated geometry of a thermally annealed carbon nanosphere. We utilize our computed structures to drive further geometric analysis to extract the interstitial diffusion structure as a single mesh. Lastly, our results provide a new approach to analyze the geometry of the simulated carbon nanosphere, and new insights into the role of carbon defect size and distribution in determining the charge capacity and charge dynamics of these carbon based battery materials.

25 ENERGY STORAGE↗
DOE OSTI2015

Interoperability of Materials Database Systems in Support of Nuclear Energy Development and Potential Applications for Fuel Cell Material Selection

Materials database interoperability has been of great interest in recent years for information exchange in support of research and development (R&D). In response to data and knowledge sharing needs of the GenIV International Forum (GIF) for global collaboration in nuclear energy R&D, the European Commission JRC Institute for Energy and Transport (JRC-IET) and the Oak Ridge National Laboratory (ORNL) have established a materials database interoperability project that develops techniques for automated materials data exchange between systems hosted at the two institutes MatDB Online at JRC IET and the Gen IV Materials Handbook at ORNL, respectively. The work to enable automated exchange of data between the two systems leverages the XML data import and export functionalities of both systems in combination with recently developed standards for engineering materials data. The preliminary results of data communication between the two systems have demonstrated the feasibility and efficiency of materials database interoperability, which constructs an interoperation framework that can be seamlessly integrated into the high-throughput First Principles material databases and thus advance the discovery of novel materials in fuel cell applications.

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 OSTI2015

Defect chemistry and chalcogen diffusion in thin-film Cu{sub 2}ZnSnSe{sub 4} materials

Selenium diffusion in polycrystalline thin-film Cu{sub 2}ZnSn(S,Se){sub 4} (CZTSe) on molybdenum-coated soda-lime glass substrates was investigated by in situ monitoring of the molybdenum back-contact resistance during high-temperature selenization treatments. In these measurements, selenium diffusion through the CZTSe layer results in conversion of the molybdenum layer to MoSe{sub 2}, increasing the sheet resistance of the film stack. By monitoring the rate of MoSe{sub 2} formation as a function of annealing temperature, an activation energy of 0.5 ± 0.1 eV has been measured for selenium diffusion in CZTSe. The partial pressure dependence of chalcogen diffusion suggests that chalcogen vacancies are not the defect controlling chalcogen diffusion in thin-film CZTSe.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Iodine Immobilization by Materials through Sorption and Redox-Driven Processes: A Literature Review

Radioiodine-129 (129I) in the subsurface is mobile and limited information is available on treatment technologies. Scientific literature was reviewed to compile information on materials that could potentially be used to immobilize 129I through sorption and redox-driven processes, with an emphasis on ex-situ processes. Candidate materials to immobilize 129I include iron minerals, sulfur-based materials, silver-based materials, bismuth-based materials, ion exchange resins, activated carbon, modified clays, and tailored materials (metal organic frameworks (MOFS), layered double hydroxides (LDHs) and aerogels). Where available, compiled information includes material performance in terms of (i) capacity for 129I uptake; (ii) long-term performance (i.e., solubility of a precipitated phase); (iii) technology maturity; (iv) cost; (v) available quantity; (vi) environmental impact; (vii) ability to emplace the technology for in situ use at the field-scale; and (viii) ex situ treatment (for media extracted from the subsurface or secondary waste streams). Because it can be difficult to compare materials due to differences in experimental conditions applied in the literature, Part II of this review describes results of laboratory studies for selected materials using a standardized batch loading test.

Moore, Robert C.↗
DOE OSTI2012

Material and Energy Flows in the Materials Production, Assembly, and End-of-Life Stages of the Automotive Lithium-Ion Battery Life Cycle

This document contains material and energy flows for lithium-ion batteries with an active cathode material of lithium manganese oxide (LiMn 2 O 4 ). These data are incorporated into Argonne National Laboratory's Greenhouse gases, Regulated Emissions, and Energy use in Transportation (GREET) model, replacing previous data for lithium-ion batteries that are based on a nickel/cobalt/manganese (Ni/Co/Mn) cathode chemistry. To identify and determine the mass of lithium-ion battery components, we modeled batteries with LiMn 2 O 4 as the cathode material using Argonne's Battery Performance and Cost (BatPaC) model for hybrid electric vehicles, plug-in hybrid electric vehicles, and electric vehicles. As input for GREET, we developed new or updated data for the cathode material and the following materials that are included in its supply chain: soda ash, lime, petroleum-derived ethanol, lithium brine, and lithium carbonate. Also as input to GREET, we calculated new emission factors for equipment (kilns, dryers, and calciners) that were not previously included in the model and developed new material and energy flows for the battery electrolyte, binder, and binder solvent. Finally, we revised the data included in GREET for graphite (the anode active material), battery electronics, and battery assembly. For the first time, we incorporated energy and material flows for battery recycling into GREET, considering four battery recycling processes: pyrometallurgical, hydrometallurgical, intermediate physical, and direct physical. Opportunities for future research include considering alternative battery chemistries and battery packaging. As battery assembly and recycling technologies develop, staying up to date with them will be critical to understanding the energy, materials, and emissions burdens associated with batteries.

25 ENERGY STORAGE↗
DOE OSTI2012

Advanced Materials Characterization and Processing of Gen II Materials Based Lithium Ion Battery

The purpose of this Cooperative Research and Development Agreement (CRADA) between Oak Ridge National Laboratory (ORNL) and Dow Kokam, LLC was to investigate the microstructure and materials processing on long-term performance of Dow Kokam’s Gen II anodes and cathodes for lithium ion batteries. The findings were implemented into Dow Kokam’s new U.S. based production line, which has a capacity of 600 MWh/yr in total battery output. A principal need for automotive energy storage applications is the ability of the battery pack to satisfy a 10-15 year calendar life in addition to improved safety, high charge-discharge rate capability, high energy density, and high power density. Current cathode chemistries such as those based on LiNixMnyCo1-x-yO2 (NMC) metal oxides are limited to approximately 1500 cycles (or 5-7 year equivalent automotive calendar life). Dow Kokam Gen II technology has shown a 2× cycle life over conventional NMC based materials, while also improving by similar metrics the charge-discharge limits. The impact of this improvement is significant in terms of launching pure electric vehicles and plug-in hybrid electric vehicles with lifetimes comparable to those of the traditional IC engine. However, in order to scale the technology and achieve substantial market penetration, the electrode structure and processing based on the new Gen II material in comparison to that of the traditional NMC needs to be better understood. As the microstructure and chemistry of the new electrode type have been elucidated by this project, scaling and mass production has become the focus. Electrode dispersion formulations, coating parameters, and methods of energy savings were subsequently investigated. The capabilities of ORNL were implemented to assist in these efforts in terms of quality control, materials characterization, and electrochemical testing. Dow Kokam provided raw materials and electrodes, as well as background IP and technical expertise. The current state-of-the-art for NMC cathode durability is 1500 cycles to 100% depth of discharge (DOD) at 1C/-1C charge/discharge rates. This cycle lifetime only satisfies about half of the lifetime requirement for plug-in hybrid electric vehicles (PHEVs) and electric vehicles (EVs). Dow Kokam’s Gen II modified NMC cathode increases cycle life by 2×, depending on the charge/discharge rates, and will be capable of meeting the full 15 year lifetime once scaled to mass production. This improvement will allow PHEV and EV manufacturers to use only one battery pack per vehicle and will result in approximately 50% reduction in energy required to produce battery packs on a per vehicle basis. This further translates into a significantly reduced cost of ownership for PHEVs and EVs based on lithium ion battery technology. However, the chemical and microstructural changes of the modified Gen II anodes and cathodes during long-term operation are not well understood, as well as the effects of the starting material modifications to anode and cathode active material performance (i.e., nanoscale coatings deposited on the surfaces of graphite and NMC). Effects of processing variables related to mixing and coating of the electrode materials on cell performance and durability were also studied. To supplement these materials characterization and processing variable experiments, thorough electrochemical testing was completed by Dow Kokam.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2014

Material and Energy Flows in the Materials Production, Assembly, and End-of-Life Stages of the Automotive Lithium-Ion Battery Life Cycle

This document contains material and energy flows for lithium-ion batteries with an active cathode material of lithium manganese oxide (LiMn₂O₄). These data are incorporated into Argonne National Laboratory’s Greenhouse gases, Regulated Emissions, and Energy use in Transportation (GREET) model, replacing previous data for lithium-ion batteries that are based on a nickel/cobalt/manganese (Ni/Co/Mn) cathode chemistry. To identify and determine the mass of lithium-ion battery components, we modeled batteries with LiMn₂O₄ as the cathode material using Argonne’s Battery Performance and Cost (BatPaC) model for hybrid electric vehicles, plug-in hybrid electric vehicles, and electric vehicles. As input for GREET, we developed new or updated data for the cathode material and the following materials that are included in its supply chain: soda ash, lime, petroleum-derived ethanol, lithium brine, and lithium carbonate. Also as input to GREET, we calculated new emission factors for equipment (kilns, dryers, and calciners) that were not previously included in the model and developed new material and energy flows for the battery electrolyte, binder, and binder solvent. Finally, we revised the data included in GREET for graphite (the anode active material), battery electronics, and battery assembly. For the first time, we incorporated energy and material flows for battery recycling into GREET, considering four battery recycling processes: pyrometallurgical, hydrometallurgical, intermediate physical, and direct physical. Opportunities for future research include considering alternative battery chemistries and battery packaging. As battery assembly and recycling technologies develop, staying up to date with them will be critical to understanding the energy, materials, and emissions burdens associated with batteries.

25 ENERGY STORAGE↗
DOE OSTI2015

Material and Energy Flows in the Production of Cathode and Anode Materials for Lithium Ion Batteries

The Greenhouse gases, Regulated Emissions and Energy use in Transportation (GREET) model has been expanded to include four new cathode materials that can be used in the analysis of battery-powered vehicles: lithium nickel cobalt manganese oxide (LiNi 0.4 Co 0.2 Mn 0.4 O 2 [NMC]), lithium iron phosphate (LiFePO 4 [LFP]), lithium cobalt oxide (LiCoO 2 [LCO]), and an advanced lithium cathode (0.5Li 2 MnO 3 ∙0.5LiNi 0.44 Co 0.25 Mn 0.31 O 2 [LMR-NMC]). In GREET, these cathode materials are incorporated into batteries with graphite anodes. In the case of the LMR-NMC cathode, the anode is either graphite or a graphite-silicon blend. Lithium metal is also an emerging anode material. This report documents the material and energy flows of producing each of these cathode and anode materials from raw material extraction through the preparation stage. For some cathode materials, we considered solid state and hydrothermal preparation methods. Further, we used Argonne National Laboratory’s Battery Performance and Cost (BatPaC) model to determine battery composition (e.g., masses of cathode, anode, electrolyte, housing materials) when different cathode materials were used in the battery. Our analysis concluded that cobalt- and nickel-containing compounds are the most energy intensive to produce.

Dunn, Jennifer B.↗
NASA NTRS1996

What Drives Spacecraft Cost: A Look Into How Material Characteristics Relate to the Material Complexity Multipliers

Today a variety of engineered materials are used to build the space vehicles and satellites that NASA, DOD and the aerospace community will use in future projects. These materials can be a significant part of the cost when designing and building these systems. Current cost models such as NASCOM, SEER-H and PRICE allow the cost analysis to select materials requirements during the development of the cost model. It should be noted however that some of these models do not always give the most detailed information with respect to material specifications for the given cost model. Instead the materials are defined within broad classification, giving questionable data with regard to specific material cost. It is the objective of this paper to present a summary of basic information on materials to assist the cost analyst in the development of their models. Specifically, this paper will compare materials and their complexity multipliers to some specific material properties.

Rosmait, Russell L.↗
NASA NTRS2010

MISSE 6, 7 and 8 Materials Sample Experiments from the International Space Station Materials and Processes Team

The International Space Station Materials and Processes (ISS M&P) team has multiple material samples on MISSE 6, 7 and 8 to observe Low Earth Orbit (LEO) environmental effects on Space Station materials. Optical properties, thickness/mass loss, surface elemental analysis, visual and microscopic analysis for surface change are some of the techniques employed in this investigation. The ISS M&P team has participated in previous MISSE activities in order to better characterize the LEO effects on Space Station materials. This investigation will further this effort. Results for the following MISSE 6 samples materials will be presented: a comparison of anodize and chemical conversion coatings on various aluminum alloys, electroless nickel; AZ93 white ceramic thermal control coating with and without Teflon; Hyzod(TM) polycarbonate used to temporarily protect ISS windows; Russian quartz window material; reformulated Teflon (TM) coated Beta Cloth (Teflon TM without perfluorooctanoic acid (PFOA)) and a Dutch version of beta cloth. Discussion for current and future MISSE materials experiments will be presented. MISSE 7 samples are: deionized water sealed anodized aluminum Photofoil(TM); indium tin oxide (ITO)- coated Kapton(TM) used as thermo-optical surfaces; mechanically scribed tin-plated beryllium-copper samples for "tin pest" growth ( alpha/Beta transformation); Crew Exploration Vehicle (CEV) parachute soft goods. MISSE 8 sample: exposed "scrim cloth" (fiberglass weave) from the ISS solar array wing material, Davlyn fiberglass sleeve material, Permacel and Intertape protective tapes, and ITO-coated Kapton.

Kravchenko, Michael↗
DOE OSTI2017

Approximate static condensation algorithm for solving multi-material diffusion problems on meshes non-aligned with material interfaces

In this study, we describe a new algorithm for solving multi-material diffusion problem when material interfaces are not aligned with the mesh. In this case interface reconstruction methods are used to construct approximate representation of interfaces between materials. They produce so-called multi-material cells, in which materials are represented by material polygons that contain only one material. The reconstructed interface is not continuous between cells. Finally, we suggest the new method for solving multi-material diffusion problems on such meshes and compare its performance with known homogenization methods.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Characterization of a wollastonite glass-ceramic material prepared using sugar cane bagasse ash (SCBA) as one of the raw materials

Glass-ceramic material prepared with sugar cane bagasse ash as one of the raw materials was characterized to determine some important properties for its application as a coating material. X-ray diffraction patterns showed that wollastonite-2M (CaSiO{sub 3}) was the major glass-ceramic phase. The Rietveld method was used to quantify the crystalline (60 wt.%) and vitreous (40 wt.%) phases in the glass-ceramic. The microstructure (determined by scanning electron microscopy) of this material had a marble appearance, showing a microporous network of elongated crystals with some areas with dendritic, feather-like ordering. Microhardness data gave a mean hardness value of 564.4 HV (Vickers-hardness), and light microscopy disclosed a greenish brown colored material with a vitreous luster. - Highlights: • We studied the properties of a glass-ceramic material obtained from sugarcane ash. • This material has the appearance and hardness of natural stones. • A refining method gave information about its amorphous and crystalline phases. • This material has potential to be used as coating plates for buildings.

36 MATERIALS SCIENCE↗