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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Radiation effects in Mn+1AXn phases

M n+1 AX n phases exhibit unique laminated atomic structures that result in properties typical of both ceramics and metals. Due to their unusual characteristics, these materials have been proposed for use in a wide variety of industrial applications, including in nuclear reactors—both fission and fusion systems—where they will be exposed to extreme irradiation conditions and high temperatures. Recently, numerous studies have investigated radiation effects on the M n+1 AX n phases, revealing complex behavior—phase transformations, surface modification, and mechanical property changes—induced by ion or neutron irradiation over a range of temperatures. This review summarizes recent experimental and theoretical work on the response of the M n+1 AX n phases to irradiation and discusses the intrinsic controls on the radiation tolerance of these materials. Based on the review of the present body of work, a comprehensive understanding of the mechanisms of irradiation-induced structural modification and defect evolution in M n+1 AX n phases is developed, as well as proposed strategies for designing novel M n+1 AX n phases with enhanced performance under extreme irradiation conditions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

A structural analysis of ordered Cs3Sb films grown on single crystal graphene and silicon carbide substrates

Alkali antimonides are well established as high efficiency, low intrinsic emittance photocathodes for accelerators and photon detectors. However, conventionally grown alkali antimonide films are polycrystalline with surface disorder and roughness that can limit achievable beam brightness. Ordering the crystalline structure of alkali antimonides has the potential to deliver higher brightness electron beams by reducing surface disorder and enabling the engineering of material properties at the level of atomic layers. In this report, we demonstrate the growth of ordered Cs3Sb films on single crystal substrates 3C-SiC and graphene-coated 4H-SiC using pulsed laser deposition and conventional thermal evaporation growth techniques. The crystalline structures of the Cs3Sb films were examined using reflection high energy electron diffraction and x-ray diffraction diagnostics, while film thickness and roughness estimates were made using x-ray reflectivity. With these tools, we observed ordered domains in less than 10 nm thick films with quantum efficiencies greater than 1% at 530 nm. Moreover, we identify structural features such as Laue oscillations indicative of highly ordered films. We found that Cs3Sb films grew with flat, fiber-textured surfaces on 3C-SiC and with multiple ordered domains and sub-nanometer surface roughness on graphene-coated 4H-SiC under our growth conditions. We identify the crystallographic orientations of Cs3Sb grown on graphene-coated 4H-SiC substrates and discuss the significance of examining the crystal structure of these films for growing epitaxial heterostructures in future experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Mapping the structural–mechanical landscape of amorphous carbon with ReaxFF molecular dynamics

We use ReaxFF molecular dynamics (MD) to investigate the relationship between structural and mechanical properties in bulk and nanostructured amorphous carbon (a-C). The liquid-quench MD method is used to generate isotropic bulk samples with mass densities ranging from 0.96 to 3.29 g/cm3. Structural analysis identifies two types of structures with distinct short- and medium-range order: lower-density sp2-dominated a-C, which is characterized by a bimodal ring-size distribution, and higher-density sp3-dominated tetrahedral amorphous carbon (ta-C), exhibiting a unimodal ring-size distribution. Stress–strain MD simulations and analysis reveal how an atomistic structure impacts elastic properties and post-yield atomic rearrangements. All stretched structures demonstrate elastic isotropy and plasticity driven by a ring-size expansion mechanism reflected in changes in ring statistics. The plastic region is substantially larger in ta-C than in a-C due to the post-yield shift from sp3 to sp2 C dominant bonding. In both a-C and ta-C, ultimate failure occurs when a reactive crack, traversed by long sp chains, forms and propagates predominantly perpendicular to the direction of the applied strain. Oxygen infiltration into the fractured region significantly reduces stress resistance, primarily through the early rupture of long sp chains. MD simulations and analysis are extended to a-C slabs, a-C nanotubes, and partially a-C nanotubes. The latter nanostructure highlights the differences between the elastically isotropic a-C walls, which develop circumferential cracking, and the crystalline walls, which tear along crystallographic directions. These results provide a strong foundation for further computational characterization of a-C materials.

Dernov, A. (ORCID:0009000004220973)↗
DOE OSTI2020

Emergence of Topologically Nontrivial Spin-Polarized States in a Segmented Linear Chain

The synthesis of new materials with novel or useful properties is one of the most important drivers in the fields of condensed matter physics and materials science. Discoveries of this kind are especially significant when they point to promising future basic research and applications. Van der Waals bonded materials comprised of lower-dimensional building blocks have been shown to exhibit emergent properties when isolated in an atomically thin form. Here, we report the discovery of a transition metal chalcogenide in a heretofore unknown segmented linear chain form, where basic building blocks each consisting of two hafnium atoms and nine tellurium atoms (Hf 2 Te 9 ) are van der Waals bonded end-to-end. First-principle calculations based on density functional theory reveal striking crystal-symmetry-related features in the electronic structure of the segmented chain, including giant spin splitting and nontrivial topological phases of selected energy band states. In this work, atomic-resolution scanning transmission electron microscopy reveals single segmented Hf 2 Te 9 chains isolated within the hollow cores of carbon nanotubes, with a structure consistent with theoretical predictions. Van der Waals-bonded segmented linear chain transition metal chalcogenide materials could open up new opportunities in low-dimensional, gate-tunable, magnetic and topological crystalline systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Aberration-corrected STEM imaging of 2D materials: Artifacts and practical applications of threefold astigmatism

High-resolution scanning transmission electron microscopy (HR-STEM) with spherical aberration correction enables researchers to peer into two-dimensional (2D) materials and correlate the material properties with those of single atoms. The maximum intensity of corrected electron beam is confined in the area having sub-angstrom size. Meanwhile, the residual threefold astigmatism of the electron probe implies a triangular shape distribution of the intensity, whereas its tails overlap and thus interact with several atomic species simultaneously. The result is the resonant modulation of contrast that interferes the determination of phase transition of 2D materials. Here, we theoretically reveal and experimentally determine the origin of resonant modulation of contrast and its unintended impact on violating the power-law dependence of contrast on coordination modes between transition metal and chalcogenide atoms. The finding illuminates the correlation between atomic contrast, spatially inequivalent chalcogenide orientation, and residual threefold astigmatism on determining the atomic structure of emerging 2D materials.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Toward the Limits of Nuclear Existence: First Science with FRIB

The opportunity to explore the properties of short-lived atomic nuclei—or rare isotopes—in laboratories has enabled discoveries across the sciences related to the nature of the nuclear force and the limits of nuclear existence, the origin of the elements in the Universe, the cosmic matter–antimatter asymmetry, and the application of rare isotopes for society and the nation. The newest-generation Facility for Rare Isotope Beams (FRIB) on the campus of Michigan State University commenced operations in May 2022 as a user facility for the US Department of Energy, Office of Science, Office of Nuclear Physics. FRIB provides fast, stopped, and reaccelerated beams of rare isotopes for measurements, serving a 1,800-member-strong community of scientists from around the world. Here, this article reviews some of the first results from FRIB, showcasing the breadth of the science discoveries that have already occurred while the facility is ramping up to full capability.

FRIB↗
DOE OSTI2021

Designing order–disorder transformation in high-entropy ferritic steels

Order–disorder transformations hold an essential place in chemically complex high-entropy ferritic steels (HEFSs) due to their critical technological application. The chemical inhomogeneity arising from mixing of multi-principal elements of varying chemistry can drive property altering changes at the atomic scale, in particular short-range order. Using density-functional theory-based linear-response theory, we predict the effect of compositional tuning on the order–disorder transformation in ferritic steels—focusing on Cr–Ni–Al–Ti–Fe HEFSs. We show that Ti content in Cr–Ni–Al–Ti–Fe solid solutions can be tuned to modify short-range order that changes the order–disorder path from BCC-B2 (Ti atomic-fraction = 0) to BCC-B2-L2 1 (Ti atomic-fraction > 0) consistent with existing experiments. Our study suggests that tuning degree of SRO through compositional variation can be used as an effective means to optimize phase selection in technologically useful alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Nuclear Physics Exascale Requirements Review: An Office of Science Review sponsored jointly by Advanced Scientific Computing Research and Nuclear Physics, June 15 - 17, 2016, Gaithersburg, Maryland

Imagine being able to predict — with unprecedented accuracy and precision — the structure of the proton and neutron, and the forces between them, directly from the dynamics of quarks and gluons, and then using this information in calculations of the structure and reactions of atomic nuclei and of the properties of dense neutron stars (NSs). Also imagine discovering new and exotic states of matter, and new laws of nature, by being able to collect more experimental data than we dream possible today, analyzing it in real time to feed back into an experiment, and curating the data with full tracking capabilities and with fully distributed data mining capabilities. Making this vision a reality would improve basic scientific understanding, enabling us to precisely calculate, for example, the spectrum of gravity waves emitted during NS coalescence, and would have important societal applications in nuclear energy research, stockpile stewardship, and other areas. This review presents the components and characteristics of the exascale computing ecosystems necessary to realize this vision.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Development of a High-Rate Lithium-Air Battery Using a Gaseous CO 2 Reactant

Li-air batteries are considered a potential alternative to Li-ion batteries for transportation applications due to their high theoretical specific energy. Most works in this area focus on use of O 2 as the reactant. However, newer concepts for using gaseous reactants (such as CO 2 , which has a theoretical specific energy density of 1,876 Wh/kg) provide opportunities for further exploration. The main objective of this project was the development of a novel strategy that enables operation of Li-CO 2 batteries at high-capacity and high-rate, with a long-cycle-life. The team was able to: (1) Synthesize two novel transition metal chalcogenide (TMC) catalysts that work in synergy with ionic liquid-based electrolytes to enhance the efficiency of reactions during discharge and charge processes; (2) Fabricate high-porosity cathode electrodes with 3D printing to increase electrode surface area and gas permeability; (3) Develop a multiscale modeling framework that integrates Density Functional Theory (DFT), Ab-Initio Molecular Dynamics (AIMD), classical Molecular Dynamics (MD), and Finite Element Analysis (FEA) to investigate atomic and cell-level properties of Li-CO 2 batteries; (4) Assemble a stackable Li-CO 2 pouch-cell able to deliver a capacity of >200 mAh. These achievements were realized through an integrated approach based on materials synthesis, testing, characterization, analysis, and computation. This project produced a thorough understanding of key chemical, electronic, and kinetic parameters that govern the operation of Li- CO 2 batteries in realistic conditions. The methodologies employed, and the insight generated, will be valuable beyond advancing the field of Li-CO 2 batteries

25 ENERGY STORAGE↗
NASA NTRS1971

Sum rule functions

Sum rule functions for expressions of atomic or molecular quantum mechanical properties

Barnsley, M.↗
NASA NTRS1992

The preliminary Long Duration Exposure Facility (LDEF) materials data base

A preliminary Long Duration Exposure Facility (LDEF) Materials Data Base was developed by the LDEF Materials Special Investigation Group (MSIG). The LDEF Materials Data Base is envisioned to eventually contain the wide variety and vast quantity of materials data generated for LDEF. The data is searchable by optical, thermal, and mechanical properties, exposure parameters (such as atomic oxygen flux), and author(s) or principal investigator(s). The LDEF Materials Data Base was incorporated into the Materials and Processes Technical Information System (MAPTIS). MAPTIS is a collection of materials data which was computerized and is available to engineers, designers, and researchers in the aerospace community involved in the design and development of spacecraft and related hardware. This paper describes the LDEF Materials Data Base and includes step-by-step example searches using the data base. Information on how to become an authorized user of the system is included.

Funk, Joan G.↗
NASA NTRS1993

Materials And Processes Technical Information System (MAPTIS) LDEF materials data base

A preliminary Long Duration Exposure Facility (LDEF) Materials Data Base was developed by the LDEF Materials Special Investigation Group (MSIG). The LDEF Materials Data Base is envisioned to eventually contain the wide variety and vast quantity of materials data generated from LDEF. The data is searchable by optical, thermal, and mechanical properties, exposure parameters (such as atomic oxygen flux) and author(s) or principal investigator(s). Tne LDEF Materials Data Base was incorporated into the Materials and Processes Technical Information System (MAPTIS). MAPTIS is a collection of materials data which has been computerized and is available to engineers, designers, and researchers in the aerospace community involved in the design and development of spacecraft and related hardware. The LDEF Materials Data Base is described and step-by-step example searches using the data base are included. Information on how to become an authorized user of the system is included.

Funk, Joan G.↗
DOE OSTI2021

Thermodynamics of order and randomness in dopant distributions inferred from atomically resolved imaging

Abstract Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with strong correlations, either in electronic behavior or chemical segregation. In these cases, the details of atomic arrangements are generally not explored and analyzed. The knowledge of the generative physics and chemistry of the material can obviate this problem, since defect configuration libraries as stochastic representation of atomic level structures can be generated, or parameters of mesoscopic thermodynamic models can be derived. To obtain such information for improved predictions, we use data from atomically resolved microscopic images that visualize complex structural correlations within the system and translate them into statistical mechanical models of structure formation. Given the significant uncertainties about the microscopic aspects of the material’s processing history along with the limited number of available images, we combine model optimization techniques with the principles of statistical hypothesis testing. We demonstrate the approach on data from a series of atomically-resolved scanning transmission electron microscopy images of Mo x Re 1- x S 2 at varying ratios of Mo/Re stoichiometries, for which we propose an effective interaction model that is then used to generate atomic configurations and make testable predictions at a range of concentrations and formation temperatures.

25 ENERGY STORAGE↗
NASA NTRS1989

Turbulent multiphase flows

Measurements and predictions of the structure of several multiphase flows are considered. The properties of dense sprays near the exits of pressure-atomizing injectors and of noncombusting and combusting dilute dispersed flows in round-jet configurations are addressed. It is found that the properties of dense sprays exhibit structure and mixing properties similar to variable-density single-phase flows at high Reynolds numbers within the atomization regime. The degree of development and turbulence levels at the injector exit have a surprisingly large effect on the structure and mixing properties of pressure-atomized sprays, particularly when the phase densities are large. Contemporary stochastic analysis of dilute multiphase flows provides encouraging predictions of turbulent dispersion for a wide variety of jetlike flows, particle-laden jets in gases and liquids, noncondensing and condensing bubbly jets, and nonevaporating, evaporating, and combusting sprays.

Faeth, G. M.↗
NASA NTRS1987

Protective coatings for composite tubes in space applications

Protective coatings for graphite/epoxy (Gr/Ep) tubular structures for a Manned Space Station truss structure were evaluated. The success of the composite tube truss structure depends on its stability to long-term exposure to the Low Earth Orbit (LEO) environment with particular emphasis placed on atomic oxygen. Concepts for protectively coating Gr/Ep tubes include use of inorganic coated metal foils and electroplating. These coatings were applied to Gr/Ep tubes and then subjected to simulated LEO environmnet to evaluate survivability of coatings and coated tubes. Evaluation included: atomic oxygen resistance, changes in optical properties and adhesion, abrasion resistancem surface preparation required, coating uniformity, and formation of microcracks in the Gr/Ep tubes caused by thermal cycling. Program results demonstrated that both phosphoric and chromic acid anodized Al foil provided excellent adhesion to Gr/Ep tubes and exhibited stable optical properties when subjected to simulated LEO environment. The SiO2/Al coatings speuttered onto Al foils also resulted in an excellent protective coating. Electroplated Ni exhibited unaccepatble adhesion loss to Gr/Ep tubes during atomic oxygen exposure.

Dursch, Harry W.↗
NASA NTRS1987

Protective coatings for composite tubes in space applications

Protective coatings for graphite/epoxy (Gr/Ep) tubular structures for a manned Space Station truss structure were evaluated. The success of the composite tube truss structure depends on its stability to long-term exposure to the low earth orbit (LEO) environment, with particular emphasis placed on atomic oxygen. Concepts for protectively coating Gr/Ep tubes include use of inorganic coated metal foils and electroplating. These coatings were applied to Gr/Ep tubes and then subjected to simulated LEO environment to evaluate survivability of coatings and coated tubes. Evaluation included: atomic oxygen resistance, changes in optical properties and adhesion, abrasion resistance, surface preparation required, coating uniformity, and formation of microcracks in the Gr/Ep tubes caused by thermal cycling. Program results demonstrated that both phosphoric and chromic acid anodized Al foil provided excellent adhesion to Gr/Ep tubes and exhibited stable optical properties when subjected to simulated LEO environment. The SiO2/Al coatings sputtered onto Al foils also resulted in an excellent protective coating. Electroplated Ni exhibited unacceptable adhesion loss to Gr/Ep tubes during atomic oxygen exposure.

Dursch, Harry W.↗
DOE OSTI2023

Tuning anisotropic bonding via chemistry and pressure in layered pnictides and chalcogenides (Final Report)

The overarching goal of this research program, as originally delineated in the proposal “Tuning anisotropic bonding via chemistry and pressure in layered pnictides and chalcogenides” was to develop a predictive, chemistry-driven understanding of the impact of the phonon behavior on thermal properties of bulk layered materials. At finite temperatures, atomic vibrations (phonons) strongly impact the thermodynamics, thermal and electrical transport, and phase-switching properties of functional materials. In particular, soft phonon modes and strongly anharmonic potentials can have spectacular consequences, including structural phase transitions (for example in ferroelectrics and phase-change memory materials), metal-insulator transitions, and extreme thermal resistance preventing heat propagation. Bulk materials with highly-anisotropic bonding may provide unique strategies to induce soft-phonon modes and lattice instabilities. Recently, increasingly detailed investigations of the lattice dynamics in layered materials have been made possible by the advent of first-principles phonon calculations and advanced characterization techniques based on neutron and X-ray scattering. However, due to the lack of studies in which composition and bonding character are systematically varied, there are still fundamental questions regarding the impacts of anisotropic bonding and anharmonicity on lattice stability and thermal transport. One of the major goals of this research program is therefore to address this gap by coherently tuning bonding anisotropy and anharmonicity across families of related compounds. Such approaches have revealed new strategies for exploiting structural anisotropy in quasi-1D and 2D bulk materials to obtain tailored functional properties. This project systematically explored the lattice dynamics, phase stability, and transport properties in bulk layered materials by using both composition and applied pressure to tune the degree of bonding anisotropy and anharmonicity. To accomplish this work, we combined i) single-crystal growth of key material systems with tunable anisotropy, ii) in-situ high-temperature/high-pressure characterization of structure and phonons to probe bonding anisotropy and anharmonicity, including state-of-the-art inelastic X-ray scattering (IXS) and inelastic neutron scattering (INS), and iii) first-principles simulations leveraging large-scale computing to identify the fundamental origins of the observed effects, by relating atomic structure and dynamics to electronic orbital interactions. Finally, we modeled and verified the impact of the phonon behavior on thermal transport to identify new strategies for a-priori design of thermal conductivity. Our integrated collaborative approach helped to systematically unravel the effects of anisotropy and bonding anharmonicity on phonon transport, thermodynamics, and thermal properties of complex anisotropic materials.

30 DIRECT ENERGY CONVERSION↗