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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Phosphorene: Fabrication, properties, and applications

Phosphorene, the single- or few-layer form of black phosphorus, was recently rediscovered as a two-dimensional layered material holding great promise for applications in electronics and optoelectronics. Research into its fundamental properties and device applications has since seen exponential growth. In this Perspective, we review recent progress in phosphorene research, touching upon topics on fabrication, properties, and applications; we also discuss challenges and future research directions. We highlight the intrinsically anisotropic electronic, transport, optoelectronic, thermoelectric, and mechanical properties of phosphorene resulting from its puckered structure in contrast to those of graphene and transition-metal dichalcogenides. The facile fabrication and novel properties of phosphorene have inspired design and demonstration of new nanodevices; however, further progress hinges on resolutions to technical obstructions like surface degradation effects and nonscalable fabrication techniques. We also briefly describe the latest developments of more sophisticated design concepts and implementation schemes that address some of the challenges in phosphorene research. As a result, it is expected that this fascinating material will continue to offer tremendous opportunities for research and development for the foreseeable future.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Progress in the Physisorption Characterization of Nanoporous Gas Storage Materials

Assessing the adsorption properties of nanoporous materials and determining their structural characterization is critical for progressing the use of such materials for many applications, including gas storage. Gas adsorption can be used for this characterization because it assesses a broad range of pore sizes, from micropore to mesopore. In the past 20 years, key developments have been achieved both in the knowledge of the adsorption and phase behavior of fluids in ordered nanoporous materials and in the creation and advancement of state-of-the-art approaches based on statistical mechanics, such as molecular simulation and density functional theory. Together with high-resolution experimental procedures for the adsorption of subcritical and supercritical fluids, this has led to significant advances in physical adsorption textural characterization. In this short, selective review paper, we discuss a few important and central features of the underlying adsorption mechanisms of fluids in a variety of nanoporous materials with well-defined pore structure. In conclusion, the significance of these features for advancing physical adsorption characterization and gas storage applications is also discussed.

42 ENGINEERING↗
DOE OSTI2019

The Role of Chemistry in Fracture Pattern Development and Opportunities to Advance Interpretations of Geological Materials

Abstract Fracture pattern development has been a challenging area of research in the Earth sciences for more than 100 years. Much has been learned about the spatial and temporal complexity inherent to these systems, but severe challenges remain. Future advances will require new approaches. Chemical processes play a larger role in opening‐mode fracture pattern development than has hitherto been appreciated. This review examines relationships between mechanical and geochemical processes that influence the fracture patterns recorded in natural settings. For fractures formed in diagenetic settings (~50 to 200 °C), we review evidence of chemical reactions in fractures and show how a chemical perspective helps solve problems in fracture analysis. We also outline impediments to subsurface pattern measurement and interpretation, assess implications of discoveries in fracture history reconstruction for process‐based models, review models of fracture cementation and chemically assisted fracture growth, and discuss promising paths for future work. To accurately predict the mechanical and fluid flow properties of fracture systems, a processes‐based approach is needed. Progress is possible using observational, experimental, and modeling approaches that view fracture patterns and properties as the result of coupled mechanical and chemical processes. A critical area is reconstructing patterns through time. Such data sets are essential for developing and testing predictive models. Other topics that need work include models of crystal growth and dissolution rates under geological conditions, cement mechanical effects, and subcritical crack propagation. Advances in machine learning and 3‐D imaging present opportunities for a mechanistic understanding of fracture formation and development, enabling prediction of spatial and temporal complexity over geologic timescales. Geophysical research with a chemical perspective is needed to correctly identify and interpret fractures from geophysical measurements during site characterization and monitoring of subsurface engineering activities.

58 GEOSCIENCES↗
DOE OSTI2025

Evolving physical and mechanical rock properties during exposure at Earth's surface

Rocks at Earth's surface experience progressive damage due to exposure to environmental conditions. Although environmental damage to rocks is recognized as being time-dependent, our quantitative understanding of its effects on physical and mechanical properties remains limited by field and laboratory studies constrained to short timescales. In this study, we aim to rigorously quantify how these properties evolve under longer natural environmental exposure spanning from the Holocene to the late Pleistocene. We conducted a ‘time series’ analysis of key physical and mechanical rock properties using multiple interior samples from 10 cogenetic granitoid boulders exposed for different amounts of time at two sites in Eastern California, USA. We find that over the late Pleistocene (~30 ka), rocks exhibit porosity increases of 40 ± 4 % and seismic velocity decreases of 7 ± 1 % at both sites. Similarly, over the same time period, rock tensile and compressive strengths declined by an average of 11 ± 4 %, and rock permeability increased on average by 104 ± 50 %. Microscopic analysis of thin sections of the same rocks indicates that microfracture density and intensity also progressively increased over the same timescales. These results suggest that time-dependent fracture propagation due to environmental exposure is likely a central contributor to the observed changes in rock properties. This study provides quantitative documentation that pronounced changes in the physical and mechanical properties of rock progressively occur within thousands of years of exposure.

Critical zone↗
DOE OSTI2022

Sequence-defined Pareto frontier of a copolymer structure

The correlations between the sequence of monomers in a macromolecule and its three-dimensional (3D) structure is a grand challenge in polymer science. The properties and functions of macromolecules depend on their 3D shape that has appeared to be dictated by their monomer sequence. However, the progress towards understanding the sequence–structure-property correlations and their utilization in materials engineering are slow because it is almost impossible to characterize an astronomically large number of possible sequences of a copolymer using traditional experimental and simulation methods. To address this problem, here, we combine evolutionary computing and coarse-grained molecular dynamics (CGMD) simulation and study the sequence-structure correlations of a model AB-type copolymer in a solution and assess the impact of sequence on the packing density in its bulk phase. The CGMD-based evolutionary algorithm (EA) screens the sequence space of a single chain copolymer efficiently and identifies a wide range of single-molecule structures including extremal radii of gyration. The data are utilized to estimate the Pareto front of the structure-space of a binary copolymer as a function of its composition. The monomer packings in single-molecule solution phase and multimolecular bulk phase are found to be identical. Finally, this work highlights the opportunities of sequence-specific control of macromolecular structure for designing target materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Modelling heterogeneous interfaces for solar water splitting

The generation of hydrogen from water and sunlight offers a promising approach for producing scalable and sustainable carbon-free energy. The key of a successful solar-to-fuel technology is the design of efficient, long-lasting and low-cost photoelectrochemicalcells (PECs), which are responsible for absorbing sunlight and driving water splitting reactions. To this end, a detailed understanding and control of heterogeneous interfaces between photoabsorbers, electrolytes and catalysts present in PECs is essential. This paper reviews recent progress and open challenges in predicting physicochemical properties of heterogeneous interfaces for solar water splitting applications using first-principles-based approaches, and highlights the key role of these calculations in interpreting increasingly complex experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Machining of Wrought Alloy 316L Specimens to Evaluate Elevated-Temperature Fatigue and Creep-Fatigue Properties

At the 2019 GAIN Microreactors workshop, a need to fabricate microreactor components through advanced manufacturing (AM) was conveyed by microreactor developers. Powder metallurgy (PM) hot isostatic pressing (HIP) is more mature than other AM techniques and thus more readily deployable in the near term. The elevated-temperature cyclic properties of materials manufactured by PM HIP, however, have not been established. Work is currently in progress to evaluate the elevated-temperature cyclic properties of Alloy 316L manufactured by PM HIP. These properties need to be compared to those of wrought Alloy 316L in order to understand the effect of PM HIP. Therefore, wrought Alloy 316L testing at the same conditions as those tested for the PM HIP is necessary. This statement of work provides instructions and requirements for the machining of wrought Alloy 316L specimens.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Strong optical response and light emission from a monolayer molecular crystal

Excitons in two-dimensional (2D) materials are tightly bound and exhibit rich physics. So far, the optical excitations in 2D semiconductors are dominated by Wannier-Mott excitons, but molecular systems can host Frenkel excitons (FE) with unique properties. Here, we report a strong optical response in a class of monolayer molecular J-aggregates. The exciton exhibits giant oscillator strength and absorption (over 30% for monolayer) at resonance, as well as photoluminescence quantum yield in the range of 60-100%. We observe evidence of superradiance (including increased oscillator strength, bathochromic shift, reduced linewidth and lifetime) at room-temperature and more progressively towards low temperature. These unique properties only exist in monolayer owing to the large unscreened dipole interactions and suppression of charge-transfer processes. Finally, we demonstrate light-emitting devices with the monolayer J-aggregate. The intrinsic device speed could be beyond 30 GHz, which is promising for next-generation ultrafast on-chip optical communications.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Analysis on Part Distortion and Residual Stress in Big Area Additive Manufacturing with Carbon Fiber-Reinforced Thermoplastic using Dehomogenization Technique

Part distortion and bottom surface warpage often occur in extrusion-based additive manufacturing. The undesirable deformations during the printing process are due to residual stresses caused by material shrinkage. Analysis on residual stress and deformation requires accurate thermo-mechanical material properties. Polymer composites reinforced with short fibers have intrinsic inhomogeneities with nonuniform fiber orientation. Therefore, homogenized macro properties may not accurately represent the progressive damage behavior or distortion. In this study, fiber orientations in Acrylonitrile Butadiene Styrene (ABS) reinforced with 20%wt carbon fiber are calculated using a de-homogenization technique. Thermal expansion coefficients in multiple directions are obtained from Thermo-Mechanical Analysis (TMA) tests. Temperature dependent stiffness is measured, and temperature dependent strength is estimated. Thermal conductivities in multiple directions and thermal capacity are measured. The calibrated thermo-mechanical properties of the composite with de-homogenized technique are used to analyze the residual stress and distortion of a 4 ft-wide wall printed in the Big Area Additive Manufacturing (BAAM) system. For experimental measurement on the wall printing, Infra-Red (IR) camera captures the temperature field, and Linear Variable Differential Transformer (LVDT) is installed to measure the warpage at the bottom surface. The experimental data are compared to the numerical analysis results. The temperature profile and the distortion profile from experiment are close to the simulation results. Damages due to residual stress and distortion are analyzed.

Kim, Pum↗
DOE OSTI2017

Evaluation of Additively Manufactured Materials for Nuclear Plant Components

Powder bed fusion Direct Metal Laser Melting (DMLM) is an evolving additive manufacturing (AM) fabrication technology that is providing high performance parts to many industries. This technology has significant promise for use in building components for nuclear power plants. Implementation of materials produced using this and similar processes offer a potential step change in efficiency for complex parts production and hence a potential for innovative design as well as cost savings for components in the future. Properties of AM Type 316L have been reported in previous work, showing properties that match wrought properties. The fine grain structure may even lead to better environmental resistance. However, there is a need to confirm the behavior of these innovative materials after exposure to radiation if this innovative technology is to be used in current and future nuclear applications. This paper discusses new efforts being explored via a joint program between GE Hitachi (GEH) and INL (Idaho National laboratory) aimed at developing corresponding un-irradiated and irradiated data for AM materials. This paper will present data for both Type 316L stainless steel, a single-phase alloy, and Ni-base Alloy 718, a precipitation hardened alloy, manufactured using AM. This paper, serving as a progress report, will present the mechanical property and microstructural data for both Type 316L and 718 AM alloys to assess their correspondence to wrought alloy data and establish a baseline for future comparison to irradiated properties. The paper will end by discussing the requirements for using these and other additively manufactured materials in future reactor component applications where irradiated data is not available.

316 Stainless Steel↗
DOE OSTI2019

Pressure Induced Nanoparticle Phase Behavior, Property, and Applications

Nanoparticle (NP) high pressure behavior has been extensively studied over the years. Here, we summarize recent progress on the studies of pressure induced NP phase behavior, property, and applications. This review starts with a brief overview of high pressure characterization techniques, coupled with synchrotron X-ray scattering, Raman, fluorescence, and absorption. Then, we survey the pressure induced phase transition of NP atomic crystal structure including size dependent phase transition, amorphization, and threshold pressures using several typical NP material systems as examples. Next, we discuss the pressure induced phase transition of NP mesoscale structures including topics on pressure induced interparticle separation distance, NP coupling, and NP coalescence. Pressure induced new properties and applications in different NP systems are highlighted. Lastly, outlooks with future directions are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

First-principles calculations of structural, electrical, and optical properties of ultra-wide bandgap (Al$_x$Ga$_{1-x}$)$_2$O$_3$ alloys

Alloys between Ga 2 O 3 and Al 2 O 3 (AGO) present a rich material space exhibiting numerous structural phases with unique optoelectronic properties that make them attractive candidates as ultra-wide bandgap (UWBG) semiconductors for next-generation power devices. Here we review the properties of AGO, focusing on theoretical results on the thermodynamics of Al incorporation and its consequences on the electronic structure. We review predictions and progress in experimentally realizing these alloys, as well as how composition influences important optoelectronic variables such as the band gap, band offsets, transport properties, and n-type dopability. A number of these parameters, such as the breakdown field (related to the band gap) and electron mobility, are discussed in assessing AGO in terms of relevant power device figures of merit. Altogether, the rapid progress and predicted properties highlight the promise of AGO as a model UWBG semiconductor platform with the potential to revolutionize power devices.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Stabilization of Polar Nanoregions in Pb-free Ferroelectrics

In this study, the formation of polar nanoregions through solid-solution additions is known to enhance significantly the functional properties of ferroelectric materials. Despite considerable progress in characterizing the microscopic behavior of polar nanoregions (PNR), understanding their real-space atomic structure and dynamics of their formation remains a considerable challenge. Here, using the method of dynamic pair distribution function, we provide direct insights into the role of solid-solution additions towards the stabilization of polar nanoregions in the Pb-free ferroelectric of Ba(Zr,Ti)O 3 . It is shown that for an optimum level of substitution of Ti by larger Zr ions, the dynamics of atomic displacements for ferroelectric polarization are slowed sufficiently below THz frequencies, which leads to increased local correlation among dipoles within PNRs. The dynamic pair distribution function technique demonstrates a unique capability to obtain insights into locally correlated atomic dynamics in disordered materials, including new Pb-free ferroelectrics, which is necessary to understand and control their functional properties.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Virtual node graph neural network for full phonon prediction

Understanding the structure-property relationship is crucial for designing materials with desired properties. The past few years have witnessed remarkable progress in machine-learning methods for this connection. However, substantial challenges remain, including the generalizability of models and prediction of properties with materials-dependent output dimensions. Here we present the virtual node graph neural network to address the challenges. By developing three virtual node approaches, we achieve Γ-phonon spectra and full phonon dispersion prediction from atomic coordinates. We show that, compared with the machine-learning interatomic potentials, our approach achieves orders-of-magnitude-higher efficiency with comparable to better accuracy. This allows us to generate databases for Γ-phonon containing over 146,000 materials and phonon band structures of zeolites. Additionally, our work provides an avenue for rapid and high-quality prediction of phonon band structures enabling materials design with desired phonon properties. The virtual node method also provides a generic method for machine-learning design with a high level of flexibility. In this study, the authors present a virtual node graph neural network to enable the prediction of material properties with variable output dimensions. This method offers fast and accurate predictions of phonon band structures in complex solids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Atomic defects, functional groups and properties in MXenes

MXenes, a new family of functional two-dimensional (2D) materials, have shown great potential for an extensive variety of applications within the last decade. Atomic defects and functional groups in MXenes are known to have a tremendous influence on the functional properties. In this review, we focus on recent progress in the characterization of atomic defects and functional group chemistry in MXenes, and how to control them to directly influence various properties ( e.g ., electron transport, Li + adsorption, hydrogen evolution reaction (HER) activity, and magnetism) of 2D MXenes materials. Dynamic structural transformations such as oxidation and growth induced by atomic defects in MXenes are also discussed. The review thus provides perspectives on property optimization through atomic defect engineering, and bottom-up synthesis methods based on defect-assisted homoepitaxial growth of MXenes.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Covariant Density Functional Theory--highlights on recent progress and applications

The density functional theory with a few number of parameters allows a very successful phenomenological description of ground state properties of nuclei all over the nuclear chart. The recent progress on the application of the covariant density functional theory (CDFT) for nuclear structure and astrophysics as well as its extensions by the group in Beijing is summarized. In particular, its application to magnetic moments is discussed in details.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Ascent velocity and dynamics of the Fiumicino mud eruption, Rome, Italy: MUD ASCENT VELOCITY

drilling triggered the eruption of mud near the international airport of Fiumicino (Rome, Italy). We monitored the evolution of the eruption and collected samples for laboratory characterization of physicochemical and rheological properties. Over time, muds show a progressive dilution with water; the rheology is typical of pseudoplastic fluids, with a small yield stress that decreases as mud density decreases. The eruption, while not naturally triggered, shares several similarities with natural mud volcanoes, including mud componentry, grain-size distribution, gas discharge, and mud rheology. We use the size of large ballistic fragments ejected from the vent along with mud rheology to compute a minimum ascent velocity of the mud. Computed values are consistent with in situ measurements of gas phase velocities, confirming that the stratigraphic record of mud eruptions can be quantitatively used to infer eruption history and ascent rates and hence to assess (or reassess) mud eruption hazards.

58 GEOSCIENCES↗