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At least 1,675 records · Page 93
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Microscopic theory, analysis, and interpretation of conductance histograms in molecular junctions

Molecular electronics break-junction experiments are widely used to investigate fundamental physics and chemistry at the nanoscale. Reproducibility in these experiments relies on measuring conductance on thousands of freshly formed molecular junctions, yielding a broad histogram of conductance events. Experiments typically focus on the most probable conductance, while the information content of the conductance histogram has remained unclear. Here we develop a microscopic theory for the conductance histogram by merging the theory of force-spectroscopy with molecular conductance. The procedure yields analytical equations that accurately fit the conductance histogram of a wide range of molecular junctions and augments the information content that can be extracted from them. Our formulation captures contributions to the conductance dispersion due to conductance changes during the mechanical elongation inherent to the experiments. In turn, the histogram shape is determined by the non-equilibrium stochastic features of junction rupture and formation. The microscopic parameters in the theory capture the junction’s electromechanical properties and can be isolated from separate conductance and rupture force (or junction-lifetime) measurements. The predicted behavior can be used to test the range of validity of the theory, understand the conductance histograms, design molecular junction experiments with enhanced resolution and molecular devices with more reproducible conductance properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1975

Combined environmental effects on polymers

A series of space simulation tests on FEP Teflon and other polymeric thermal control coatings was conducted using UV, electrons, protons and Lyman-alpha wavelength vacuum UV radiation. Interest was centered on simulating synchronous altitude radiation environment conditions. Physical changes in materials included loss of specularity and introduction of a high density of photographable tracking defects on a microscopic scale. An example shows the discharge of trapped electrons when dielectric strength is exceeded. This leaves a portion of the Teflon volume no longer clear, but diffusely transmitting and reflecting. Thermophysical changes included degradation of solar absorptance coefficients as much as five-fold. The situation that prevails for earth orbit contrasted with polymer performance in the solar wind. It is suggested that conductive overcoatings be developed for polymers and other flexible materials, comparable or superior to those available for fused silica SSMs.

Fogdall, L. B.↗
DOE OSTI2020

Two-Dimensional Molecular Charge Density Waves in Single-Layer-Thick Islands of a Dirac Fermion System

Charge density waves have been intensely studied in inorganic materials such as transition metal dichalcogenides however its counterpart in organic materials has yet to be explored in detail. Here we report the finding of a robust two dimensional charge density waves in molecular layers formed by α-(BEDT-TTF) 2 -I 3 on a Ag(111) surface. Low temperature scanning tunnelling microscopy images of a multi-layer thick α-(BEDT-TTF) 2 -I 3 on Ag(111) substrate reveal coexistence of 5a0 x 5a0 and √31 a0 x √31 a0 R9° charge density wave patterns commensurate with the underlying molecular lattice at 80 K. Both charge density wave patterns remain in nano-size molecular islands with just a single constituent molecular-layer thickness at 80 K and 5 K. Local tunneling spectroscopy measurements reveal the variation of the gap from 244 meV to 288 meV between the maximum and minimum charge density wave locations. Density functional theory calculations further confirm a vertical positioning of BEDT-TTF molecules in the molecular layer. While the observed charge density wave patterns are stable for the defect sites, they can be reversely switched for one molecular lattice site by means of inelastic tunnelling electron energy transfer with the electron energies exceeding 400 meV using a scanning tunneling microscope manipulation scheme.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Time-domain study of coupled collective excitations in quantum materials

Quantum materials hold immense promises for future applications due to their intriguing electronic, magnetic, thermal, and mechanical properties that often arise from a complex interplay between microscopic degrees of freedom. Important insights of such interactions come from studying the collective excitations of electrons, spins, orbitals, and lattice, whose cooperative motions play a crucial role in determining the novel behavior of these systems and offer us a key tuning knob to modify material properties on-demand through external perturbations. In this regard, ultrafast light-matter interaction has shown great potential in controlling the couplings of collective excitations, and rapid progress in a plethora of time-resolved techniques down to the attosecond regime has significantly advanced our understanding of the coupling mechanisms and guided us in manipulating the dynamical properties of quantum materials. This review aims to highlight recent experiments on visualizing collective excitations in the time domain, focusing on the coupling mechanisms between different collective modes such as phonon-phonon, phonon-magnon, phonon-exciton, magnon-magnon, magnon-exciton, and various polaritons. We introduce how these collective modes are excited by an ultrashort laser pulse and probed by different ultrafast techniques, and we explain how the coupling between collective excitations governs the ensuing nonequilibrium dynamics. We also provide some perspectives on future studies that can lead to discoveries of the emergent properties of quantum materials both in and out of equilibrium.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1998

The role of biomineralization in microbiologically influenced corrosion

Synthetic iron oxides (goethite, alpha-FeO.OH; hematite, Fe2O3; and ferrihydrite, Fe(OH)3) were used as model compounds to simulate the mineralogy of surface films on carbon steel. Dissolution of these oxides exposed to pure cultures of the metal-reducing bacterium, Shewanella putrefaciens, was followed by direct atomic absorption spectroscopy measurement of ferrous iron coupled with microscopic analyses using confocal laser scanning and environmental scanning electron microscopies. During an 8-day exposure the organism colonized mineral surfaces and reduced solid ferric oxides to soluble ferrous ions. Elemental composition, as monitored by energy dispersive x-ray spectroscopy, indicated mineral replacement reactions with both ferrihydrite and goethite as iron reduction occurred. When carbon steel electrodes were exposed to S. putrefaciens, microbiologically influenced corrosion was demonstrated electrochemically and microscopically.

Non-programmatic↗
DOE OSTI2025

Turn-On Conductivity with Proton-Coupled Electron Transport in Metal–Organic Frameworks

Proton-coupled electron transfer (PCET) has been studied for decades in the context of molecular reactivity, but its impact on long-range electron transport is barely understood. When defined broadly as ion-coupled charge transport (ICCT), relevant systems include lithium-ion battery electrodes, electrochromic coatings, and myriad electrocatalysts. Despite ample evidence that ion-electron coupling enhances or diminishes the performance of these devices, little is known about the experimental signatures of ICCT and the microscopic factors that govern its mechanism. Here, we expect that ion-electron coupling becomes especially relevant in high surface area materials, such as the layered electrodes of intercalation batteries, due to the close proximity of itinerant electrons and electrolyte. Here, we report an electrochemical investigation into a family of metal-organic frameworks (MOFs) that serves as a well-defined platform for understanding the effect of ICCT on both elec- tronic and ionic conductivity. Through photochemical doping of e - –H + pairs and introduction of solvent guest molecules, the Ti-containing MOFs convert from electronic-only insulators conductors (σ e ≈ 10 -12 S cm -1 ) to mixed ion-electron semiconduc- tors (σ e ≈ 10 -7 S cm -1 , σ ion ≈ 10 -5 S cm -1 ). Direct current and alternating current techniques support the existence of proton- electron coupling and, critically, that improved ionic conductivity enhances electronic conductivity. Taken together, these results provide direct evidence that PCET enables long-range charge transport and generalized electrochemical tools and synthetic methods for studying ion-electron coupling in materials broadly.

Charge transport↗
DOE OSTI2023

A microscopic Kondo lattice model for the heavy fermion antiferromagnet CeIn 3

Electrons at the border of localization generate exotic states of matter across all classes of strongly correlated electron materials and many other quantum materials with emergent functionality. Heavy electron metals are a model example, in which magnetic interactions arise from the opposing limits of localized and itinerant electrons. This remarkable duality is intimately related to the emergence of a plethora of novel quantum matter states such as unconventional superconductivity, electronic-nematic states, hidden order and most recently topological states of matter such as topological Kondo insulators and Kondo semimetals and putative chiral superconductors. The outstanding challenge is that the archetypal Kondo lattice model that captures the underlying electronic dichotomy is notoriously difficult to solve for real materials. Here we show, using the prototypical strongly-correlated antiferromagnet CeIn 3 , that a multi-orbital periodic Anderson model embedded with input from ab initio bandstructure calculations can be reduced to a simple Kondo-Heisenberg model, which captures the magnetic interactions quantitatively. We validate this tractable Hamiltonian via high-resolution neutron spectroscopy that reproduces accurately the magnetic soft modes in CeIn 3 , which are believed to mediate unconventional superconductivity. Our study paves the way for a quantitative understanding of metallic quantum states such as unconventional superconductivity.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Dissociative Recombination (DR) and Associative Ionization (AI) Cross Section Calculations for the NO+ + e yields N + O (2D+3P, 2P+3P, and 2D+1D) Reaction for Atmospheric Entry Modeling

During entry of a space craft into Earth atmosphere, the flow surrounding the vehicle becomes partially ionized leading to significant cation and free-electron production. Subsequently, electron impact excitation and dissociation form radiating excited state species that contribute to the heat load on the vehicle. While experimental data on selected total cross sections are available, few experiments address the need for accurate AI cross sections for metastable atomic states at the high temperatures realized in atmospheric re-entry. In order to maintain desired safety margins during atmospheric entry of a space vehicle, chemical reaction models need to accurately account for this process. For the present study, we have computed vibrationally resolved cross sections for the DR of NO+ for electron energies between 0.01 to 10 eV and apply microscopic reversibility to obtain the AI cross sections and rate coefficients. For the DR cross section calculations, we use state-of-the-art MRCI potential energy curves. The resulting adiabatic potential curves are transformed to a diabatic representation, which is used in time-dependent wave packet calculations to describe the nuclear motion of the dissociating cation upon collision with an electron. Based on the wave function evolution in time, these calculations provide T-matrix and cross sections for the DR including recombination into the low energy metastable atomic states. The DR and AI rate coefficients are compared with the available experimental data.

Ewa Papajak↗
DOE OSTI2022

Probing Electron Beam Induced Transformations on a Single-Defect Level via Automated Scanning Transmission Electron Microscopy

A robust approach for real-time analysis of the scanning transmission electron microscopy (STEM) data streams, based on ensemble learning and iterative training (ELIT) of deep convolutional neural networks, is implemented on an operational microscope, enabling the exploration of the dynamics of specific atomic configurations under electron beam irradiation via an automated experiment in STEM. Combined with beam control, this approach allows studying beam effects on selected atomic groups and chemical bonds in a fully automated mode. Here, in this study, we demonstrate atomically precise engineering of single vacancy lines in transition metal dichalcogenides and the creation and identification of topological defects in graphene. The ELIT-based approach facilitates direct on-the-fly analysis of the STEM data and engenders real-time feedback schemes for probing electron beam chemistry, atomic manipulation, and atom by atom assembly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Prolonging All-Optical Molecular Electron Spin Coherence in the Tissue Transparency Window

Coherent electron spin states within paramagnetic molecules hold significant potential for microscopic quantum sensing. However, all-optical coherence measurements amenable to high spatial and temporal resolution under ambient conditions remain a significant challenge. Here we conduct room-temperature, picosecond time-resolved Faraday ellipticity/rotation (TRFE/R) measurements of the electron spin decoherence time T 2 * in [IrBr 6 ] 2- . Decoherence is strongly sensitive to solution phase viscosity, pointing to molecular tumbling as an important decoherence mechanism. Accordingly, immobilization of [IrBr 6 ] 2- molecules in thin polymer films results in an order-of-magnitude increase in coherence lifetime and significantly greater magnetic field sensitivity. Here, by tuning energies of ligand-to-metal charge transfer (LMCT) states, TRFE/R enables spin initialization and readout in the tissue transparency window, paving the way toward all-optical, ultrafast molecular electron spin coherence imaging in biological systems.

Electron paramagnetic resonance spectroscopy↗
DOE OSTI2026

A Review of Advanced Characterization Methods and Techniques for Amorphous and Poorly Crystalline Materials Applicable to Cementitious Waste Forms

This review covers advanced characterization methods of cementitious materials. The particular focus is to understand cementitious compositions with amorphous content because conventional techniques such as X-ray diffraction are more applicable to materials with long range order. Also of interest is advanced characterization that provides deeper insights into properties such as porosity. There are five groups of characterization methods discussed in this review which are: electron beam/microscopy, X-ray, neutron diffraction and scattering, nuclear magnetic resonance, and optical techniques. The techniques can be further grouped by the categories of nanoscale structural understanding (transmission electron microscopy and pair distribution function), microscale structural understanding (focused ion beam and x-ray tomography), microscopic elemental distributions (energy dispersive spectroscopy and X-ray fluorescence), and chemical binding information (electron energy loss spectroscopy, x-ray absorption spectroscopy, nuclear magnetic resonance, Raman spectroscopy, and infrared spectroscopy), with advantages and disadvantages of each method discussed. The recommendation for further research is to begin with techniques that are easier to prepare samples for, measure, and analyze, such as the optical techniques of Raman and infrared spectroscopy. If more information is needed, pursue collaborations, other techniques, or proposals for beam time at the synchrotron sources.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Implicit neural representations for experimental steering of advanced experiments

Scattering measurements using electrons, neutrons, or photons are essential for obtaining microscopic insights into materials. However, limited facility availability and high-dimensional scattering data necessitate more efficient experimental steering techniques. Here, we report a machine learning method that guides scattering data collection and facilitates real-time estimation of model parameters, given a reliable forward model to simulate experimental signals. We employ implicit neural representations as efficient surrogates that link model parameters with simulated spectroscopies. This enables a Bayesian optimal experimental design framework to estimate the probability distributions of parameters from high-dimensional scattering data. We demonstrate the proposed method using inelastic neutron scattering with simulated and real experimental data, highlighting the method’s ability to provide real-time parameter estimation with quantified uncertainties and to deliver informed experimental guidance that reduces experimental time while maximizing scientific output. This approach paves the way for accelerated discoveries in condensed matter through scattering measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Contrasting structural reversibility and magnetic correlations in isostructural honeycomb magnets CrCl3 and 𝛼−RuCl3

We report a comparative neutron single crystal diffraction study of the structural and magnetic properties of layered halides CrCl3 and 𝛼−RuCl3. They host a honeycomb arrangement of transition metal ions with distinct electronic configurations and undergo a first-order structural transition between high-temperature 𝐶⁢2/𝑚 and low-temperature 𝑅⁢‾‾‾3. Both compounds show a step-like change in the 𝑐-lattice parameter across the structure transition. In contrast, the in-plane lattice response is quite different: 𝛼−RuCl3 exhibits an abrupt hysteretic change across the transition accompanied by progressive crystalline degradation upon thermal cycling, whereas CrCl3 shows a smooth in-plane lattice evolution and remains structurally robust. Magnetically, CrCl3 orders into an A-type antiferromagnetic structure at 𝑇𝑁=14 K and exhibits pronounced diffuse magnetic scattering extending up to about 40 K. 𝛼−RuCl3 shows no observable magnetic diffuse scattering above its zigzag antiferromagnetic ordering temperature 𝑇𝑁=7.6 K. These results suggest that the contrasting structural responses arise from an interplay between interlayer sliding energetics, stacking-strain coupling, and elastic accommodation of the stacking transition. The distinct chemical bonding and electronic configurations of the two compounds provide a microscopic basis for their different lattice responses to the structure transition and magnetic correlations.

Morgan, Zachary [ORNL] (ORCID:0000000243625911)↗
DOE OSTI2025

A High-Speed, High-Resolution Transition Edge Sensor Spectrometer for Soft X-Rays at the Advanced Photon Source

This project explores the design and development of a transition edge sensor (TES) spectrometer for resonant soft X-ray scattering (RSXS) measurements developed in collaboration between Argonne National Laboratory (ANL) and the National Institute of Standards and Technology (NIST). Soft X-ray scattering is a powerful technique for studying the electronic and magnetic properties of materials on a microscopic level. However, the lack of high-performance soft X-ray spectrometers has limited the potential of this technique. TES spectrometers have the potential to overcome these limitations due to their high energy resolution, high efficiency, and broad energy range. This project aims to optimize the design of a TES spectrometer for RSXS measurements and more generally soft X-ray spectroscopy at the Advanced Photon Source (APS) 29-ID, leading to improved understanding of advanced materials. We will present a detailed description of the instrument design and implementation. The spectrometer consists of a large array of approximately 250 high-speed and high-resolution pixels. The pixels have saturation energies of approximately 1 keV, sub-ms pulse duration and energy resolution of approximately 1 eV. The array is read out using microwave multiplexing chips with MHz bandwidth per channel, enabling efficient data throughput. To facilitate measurement of samples in situ under ultra-high vacuum conditions at the beamline, the spectrometer is integrated with an approximately 1 m long snout.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1995

Evaluation of certain material films flown on the Space Shuttle Mission 46, EOIM-3 experiment

Nine film samples were carried aboard the STS-46 Atlantis shuttle to complement the 'Evaluation of Oxygen Interaction with Materials (EOIM-III)' experiment to evaluate the effects of atomic oxygen on materials and to monitor the gaseous environment in the shuttle bay. The morphological changes of the samples produced by the atomic oxygen fluence of 2.07E-20 atoms/sq cm have been reported. The changes have been verified using X-ray Photoelectron Spectrometer (XPS) also known as Electron Spectroscopy for Chemical Analysis (ESCA), gravimetric measurements, microscopic observations and thermo-optical measurements. The samples including Kapton, Tefzel, Aclar, Polyacrylonitrile film, and Llumalloy films have been characterized by their oxygen reaction efficiency on the basis of their erosion losses and the fluence. Those efficiencies have been compared with results from other similar experiments, when available. The efficiencies of the samples are all in the range of E-24 gm/atom.

Scialdone, John↗
NASA NTRS1996

Atomic Oxygen and Space Environment Effects on Aerospace Materials Flown with EOIM-3 Experiment

Polymer materials samples mounted on a passive carrier tray were flown aboard the STS-46 Atlantis shuttle as complement to the EOIM-3 (Evaluation of Oxygen Interaction with Materials) experiment to evaluate the effects of atomic oxygen on the materials and to measure the gaseous shuttle bay environment. The morphological changes of the samples produced by the atomic oxygen fluence of 2.07 x 10(exp 20) atoms/cm(exp 2) are being reported. The changes have been verified using Electron Spectroscopy for Chemical Analysis (ESCA), gravimetric measurement, microscopic observations and thermo-optical measurements. The samples, including Kapton, Delrin, epoxies, Beta Cloth, Chemglaze Z306, silver Teflon, silicone coatings, 3M tape and Uralane and Ultem, PEEK, Victrex (PES), Polyethersulfone and Polymethylpentene thermoplastic, have been characterized by their oxygen reaction efficiency on the basis of their erosion losses and the oxygen fluence. Those efficiencies have been compared to results from other experiments, when available. The efficiencies of the samples are all in the range of E-24 g/atom. The results indicate that the reaction efficiencies of the reported materials can be grouped in about three ranges of values. The least affected materials which have efficiencies varying from 1 to 10(exp 25) g/atom, include silicones, epoxies, Uralane and Teflon. A second group with efficiency from 10 to 45(exp 25) g/atom includes additional silicone coatings, the Chemglaze Z306 paint and Kapton. The third range from 50 to 75(exp 25) includes organic compound such as Pentene, Peek, Ultem, Sulfone and a 3M tape. A Delrin sample had the highest reaction efficiency of 179(exp 25) g/atom. Two samples, the aluminum Beta cloth X389-7 and the epoxy fiberglass G-11 nonflame retardant, showed a slight mass increase.

Scialdone, John J.↗
NASA NTRS1998

Contactless Growth of ZnSe Single Crystals by Physical Vapor Transport

ZnSe crystals were grown by self-seeded physical vapor transport (PVT) technique in the horizontal configuration. The source materials were heat treated by H2 reduction to remove the oxide followed by baking under dynamic vacuum to adjust the source composition toward that of congruent sublimation. Contactless growth of ZnSe single crystals have been performed consistently using three different source materials. The crystals grew away from the wall during the later stage of the growth with large (110) facets tend to align parallel to the gravity direction. The Scanning Electron Micrography (SEM) micrographs and the Atomic Force Microscope (AFM) images showed that large (110) terraces and steps dominate the as-grown facets. The measured residual gas pressures in the processed ampoules agree well among various source materials and the major components were CO and H2. No preferred growth direction was found. The one-dimensional diffusion model on the mass flux of a multi-species PVT system was employed to analyze the conditions for contactless growth. The calculated thermal profile for supersaturation is very close to the thermal profile measured inside the empty furnace bore in the region of contactless growth. The effects of convective flows in the vapor phase inside the ampoule on the growth processes are discussed.

Su, Ching-Hua↗