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DOE OSTI2022

Reconfiguring band-edge states and charge distribution of organic semiconductor–incorporated 2D perovskites via pressure gating

Two-dimensional (2D) semiconductor heterostructures are key building blocks for many electronic and optoelectronic devices. Reconfiguring the band-edge states and modulating their interplay with charge carriers at the interface in a continuous manner have long been sought yet are challenging. Here, using organic semiconductor–incorporated 2D halide perovskites as the model system, we realize the manipulation of band-edge states and charge distribution via mechanical—rather than chemical or thermal—regulation. Compression induces band-alignment switching and charge redistribution due to the different pressure responses of organic and inorganic building blocks, giving controllable emission properties of 2D perovskites. We propose and demonstrate a “pressure gating” strategy that enables the control of multiple emission states within a single material. We also reveal that band-alignment transition at the organic-inorganic interface is intrinsically not well resolved at room temperature owing to the thermally activated transfer and shuffling of band-edge carriers. This work provides important fundamental insights into the energetics and carrier dynamics of hybrid semiconductor heterostructures.

42 ENGINEERING↗

NASA NTRS1995

Processing Mechanisms for Interstellar Ices: Connections to the Solar System

The organic component of the interstellar medium, which has revealed itself through the ubiquitous 3.4 micrometers hydrocarbon absorption feature, is widespread throughout the disk of our galaxy and has been attributed to dust grains residing in the diffuse interstellar medium. The absorption band positions near 3.4 micrometers are characteristic of C-H stretching vibrations in the -CH3 and -CH2- groups of saturated aliphatic hydrocarbons associated with perturbing chemical groups. The production of complex molecules is thought to occur within dense molecular clouds when ice-mantled grains are processed by various energetic mechanisms. Studies of the processing of interstellar ices and the subsequent production of organic residues have relevance to studies of ices in the solar system, because primitive, icy solar system bodies such as those in the Kuiper belt are likely reservoirs of organic material, either preserved from the interstellar medium or produced in situ. Connections between the interstellar medium and the early solar nebula have long been a source of interest. A comparison of the interstellar organics and the Murchison meteorite illustrates the importance of probing the interstellar connection to the solar system, because although the carbonaceous meteorites are undoubtedly highly processed, they do retain specific interstellar signatures (such as diamonds, SiC grains, graphite and enriched D/H). The organic component, while not proven interstellar, has a remarkable similarity to the interstellar organics observed in over a dozen sightlines through our galaxy. This paper compares spectra from laboratory organics produced through the processing of interstellar ice analog materials with the high resolution infrared observations of the interstellar medium in order to investigate the mechanisms (such as ion bombardment, plasma processing, and UV photolysis) that may be producing the organics in the ISM.

Pendleton, Y. J.↗

NASA NTRS2012

Extreme Spacecraft Charging in Polar Low Earth Orbit

Spacecraft in low altitude, high inclination (including sun-synchronous) orbits are widely used for remote sensing of the Earth's land surface and oceans, monitoring weather and climate, communications, scientific studies of the upper atmosphere and ionosphere, and a variety of other scientific, commercial, and military applications. These systems episodically charge to frame potentials in the kilovolt range when exposed to space weather environments characterized by a high flux of energetic (~10 s kilovolt) electrons in regions of low background plasma density which is similar in some ways to the space weather conditions in geostationary orbit responsible for spacecraft charging to kilovolt levels. We first review the physics of space environment interactions with spacecraft materials that control auroral charging rates and the anticipated maximum potentials that should be observed on spacecraft surfaces during disturbed space weather conditions. We then describe how the theoretical values compare to the observational history of extreme charging in auroral environments. Finally, a set of extreme DMSP charging events are described varying in maximum negative frame potential from ~0.6 kV to ~2 kV, focusing on the characteristics of the charging events that are of importance both to the space system designer and to spacecraft operators. The goal of the presentation is to bridge the gap between scientific studies of auroral charging and the need for engineering teams to understand how space weather impacts both spacecraft design and operations for vehicles on orbital trajectories that traverse auroral charging environments.

Colson, Andrew D.↗

DOE OSTI2024

Prediction of ambient pressure superconductivity in cubic ternary hydrides with MH 6 octahedra

Exploring high-temperature superconducting (high-T c ) material at ambient pressure holds immense significance for physics, chemistry, and materials science. In this study, we perform a high-throughput screening of strong electron-phonon interactions in X 2 MH 6 compounds (X = Li, Na, Mg, Al, K, Ca, Ga, Rb, Sr, and In; M are 3d, 4d, and 5d transition metals). These compounds have a cubic structure featuring an MH 6 octahedron motif. Our screening calculations suggest that 26 compounds exhibit dynamic stability and strong electron-phonon coupling. Among them, Mg 2 RhH 6 , Mg 2 IrH 6 , Al 2 MnH 6 , and Li 2 CuH 6 show promising energetic stability and T c of more than 50 K at ambient pressure. This study underscores promising high-T c compounds at ambient pressure with distinctive MH 6 motifs.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Controllable Thin‐Film Approaches for Doping and Alloying Transition Metal Dichalcogenides Monolayers

Abstract Two‐dimensional (2D) transition metal dichalcogenides (TMDs) exhibit exciting properties and versatile material chemistry that are promising for device miniaturization, energy, quantum information science, and optoelectronics. Their outstanding structural stability permits the introduction of various foreign dopants that can modulate their optical and electronic properties and induce phase transitions, thereby adding new functionalities such as magnetism, ferroelectricity, and quantum states. To accelerate their technological readiness, it is essential to develop controllable synthesis and processing techniques to precisely engineer the compositions and phases of 2D TMDs. While most reviews emphasize properties and applications of doped TMDs, here, recent progress on thin‐film synthesis and processing techniques that show excellent controllability for substitutional doping of 2D TMDs are reported. These techniques are categorized into bottom–up methods that grow doped samples on substrates directly and top–down methods that use energetic sources to implant dopants into existing 2D crystals. The doped and alloyed variants from Group VI TMDs will be at the center of technical discussions, as they are expected to play essential roles in next‐generation optoelectronic applications. Theoretical backgrounds based on first principles calculations will precede the technical discussions to help the reader understand each element's likelihood of substitutional doping and the expected impact on the material properties.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Nonreciprocal spin-wave propagation in YIG/GGG: a limit on the DMI parameter

Materials with low damping, such as Yttrium Iron Garnet (YIG), are of interest in connection with spintronic devices. A promising structure for information storage is the Skyrmion, a domain wall quasi-particle. It has been shown that the stabilization of a Skyrmion can be energetically favorable with the addition of spin-orbit coupling (SOC) through the Dzyaloshinsky-Moriya Interaction (DMI). This interaction should be largest in metals, but still present in insulators. In order to produce spintronic devices using YIG, we must evaluate the DMI interaction inherent in the substrate used to grow the YIG, which is generally Gadolinium Gallium Garnet (GGG). In this study, we measure nonreciprocal spin wave propagation in a thick YIG film in order to place a limit on the DMI parameter in a YIG/GGG bilayer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Vanadium-enhanced Na 2 FePO 4 F cathodes for high-performance sodium-ion batteries

Sodium fluorophosphate Na 2 FePO 4 F holds great potential for sodium-ion batteries due to its high theoretical capacity, excellent structural stability, abundant resources, and affordability. However, its poor electronic and ionic conductivities limit its practical applications. Therefore, ion doping and carbon coating have been employed as synergistic strategies in this study to overcome these limitations. A one-step, energy-efficient solid-state method using sucrose as a carbon coating source was used to synthesize Na 2 FePO 4 F/C (NFPF/C) and its doped variant, Na 2 Fe 0.85 V 0.1 PO 4 F/C (NFVPF/C). 23 Na-MAS-NMR spectra confirm the existence of two distinct sites for sodium (Na1/Na2). The ex-situ 23 Na-MAS-NMR performed at different states-of-charge reveals the activity of only one sodium. The scanning electron microscopy findings reveal a reduction in the particle size with V-introduction, enhancing the energetic performances. NFVPF/C delivers higher specific capacity of 122 mAh g −1 compared to 116 mAh g −1 for NFPF/C at 0.1C. It also demonstrates improved cycling stability, retaining 81 % of its initial capacity after 120 cycles, in contrast to 46 % for the pristine material. The doped phase outperforms the pristine at higher current rates, delivering specific capacities of 81 and 55 mAh g −1 at 2C and 3C, respectively, compared to 35 and 17 mAh g −1 for NFPF/C.

25 ENERGY STORAGE↗

DOE OSTI2025

Characterization of ablator dynamics initiated by picket-pulse conditions

Direct-drive laser-fusion targets may include low-cost plastic ablator material. Here, this work describes a tabletop experimental system designed to enable the investigation of the interaction of such ablator material as a function of the laser wavelength and the associated excitation mechanism. This experimental system offers time-resolved imaging of the material response with subpicosecond temporal resolution and ≈1-μm spatial resolution. The system involves synchronized femtosecond and picosecond lasers to initiate and characterize the dynamics of polystyrene planar targets irradiated by conditions similar to a “picket” prepulse from a direct-drive pulse shape. Ultrafast imaging of the initial excitation process followed by the resulting critical plasma formation, shock-wave propagation, and blowoff plasma expansion is used to compare the impact of excitation wavelength, 355 nm or 266 nm, on the ensuing dynamics. This work aims to investigate fundamental laser material interactions to help advance physics models that can inform the development of laser driver and target designs.

42 ENGINEERING↗

DOE OSTI2024

Bespoke Liquid/Liquid Interfaces (Final Technical Report)

The goal of DE-SC0001815 was to advance the basic science of liquid:liquid interface formation, to develop a deeper understanding of the mechanisms of phase separation and the essential relationships between solution composition, organization and dynamics that underlie the kinetic regime of solvent extraction. This included learning how interfacial organization and dynamics alters the properties of the primary coordination sphere of ions and the free energy of transport of ions complexes across a phase boundary. We relied primarily upon classical molecular dynamics studies to determine the equilibrium ensembles of these complex systems, but also utilized ab-initio MD and cluster-based density functional theory (DFT) calculations when more detailed investigation of the electronic structure was needed. We continued development of graph-theory based analyses to elucidate hierarchical correlations and expanded into geometric topology methods to quantify the collectively organized structures that can organize at a liquid/liquid interface during solute transport. One of the main conclusions was from the observation of two distinct mechanisms for solute transport - those that derive from amplifications of interfacial heterogeneity and surface roughness, and those wherein surface roughness has been dampened and instead collectively organized macrostructures work to bring solutes into the organic phase. It was our aim to create a concrete chemical model of the underlying driving forces behind interfacial primary and secondary structure formation and to map out the energetic features of solute transport so that tailored liquid/liquid can be developed that have characteristic kinetic features associated with mass transport.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Nuclear Astrophysics through simulations of neutron star mergers using Monte‐Carlo neutrino radiation transport (DE-SC0020435 Final Technical Report)

Neutron star mergers are an important source of information for nuclear physics. Except for black holes, neutron stars are the densest macroscopic objects known to exist in the Universe. They provide us with a remarkable laboratory to study the poorly understood high-density states of matter, complementing the study of heavy nuclei performed by nuclear physics experiments on Earth. Collisions of neutron stars are of particular interest. They are among the most energetic events observable in the Universe, powering a broad range of signals across the electromagnetic spectrum as well as gravitational wave signals. These signals contain important information about the properties of extremely dense matter. Colliding neutron stars additionally eject large amounts of neutron-rich material into the surrounding interstellar medium -- material that then undergoes rapid neutron-capture (r-process) nucleosynthesis, the mechanism thought to be responsible for the production of about half of the heavy nuclei. In order to understand current and future observations of neutron star mergers, we need reliable models for the signals that they power. An important component in the construction of such models are numerical simulations of colliding neutron stars. These simulations are costly, running for multiple months on supercomputers, and require the inclusion of complex physics (general relativity, magnetohydrodynamics, neutrino physics, nuclear reactions). In this document, we describe the development of new methods for the treatment of neutrinos in merger simulations, as well as the first simulations capable of evolving the equations of neutrino radiation transport directly and their impact on our understanding of neutron star mergers and more broadly in nuclear astrophysics. We also discuss additional work performed in the study of nucleosynthesis and neutrino physics in neutron star mergers as part of Early Career Award DE-SC0020435.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1992

The solar wind structures associated with cosmic ray decreases and particle acceleration in 1978-1982

The time histories of particles in the energy range 1 MeV to 1 GeV at times of all greater than 3 percent cosmic ray decreases in the years 1978 to 1982 are studied. Essentially all 59 of the decreases commenced at or before the passages of interplanetary shocks, the majority of which accelerated energetic particles. We use the intensity-time profiles of the energetic particles to separate the cosmic ray decreases into four classes which we subsequently associate with four types of solar wind structures. Decreases in class 1 (15 events) and class 2 (26 events) can be associated with shocks which are driven by energetic coronal mass ejections. For class 1 events the ejecta is detected at 1 AU whereas this is not the case for class 2 events. The shock must therefore play a dominant role in producing the depression of cosmic rays in class 2 events. In all class 1 and 2 events (which comprise 69 percent of the total) the departure time of the ejection from the sun (and hence the location) can be determined from the rapid onset of energetic particles several days before the shock passage at Earth. The class 1 events originate from within 50 deg of central meridian. Class 3 events (10 decreases) can be attributed to less energetic ejections which are directed towards the Earth. In these events the ejecta is more important than the shock in causing a depression in the cosmic ray intensity. The remaining events (14 percent of the total) can be attributed to corotating streams which have ejecta material embedded in them.

Cane, H. V.↗

DOE OSTI2021

Predicting the Dissolution Rate of Borosilicate Glasses using QSPR analysis based on molecular dynamics simulations

Quantitative Structure Property Relationship (QSPR) analysis based on molecular dynamics (MD) simulations is a promising approach for establishing the composition-property relationships of glass and other materials with complex structures. A series of 20 borosilicate and boroaluminosilicate glasses have been modeled by using MD simulations with recently developed effective potentials. Short- and medium-range structures of these glasses were analyzed and, based on these structural information, QSPR analysis of the initial dissolution rate (r0) was made and compared with measured r0 at 90°C and pH 9 using various structural descriptors such as percentage of bridging oxygen species, network connectivity and average ring size. The structural descriptors, Fnet, containing energetic information such as single bond strength and other structural information were also used. It was found that overall network connectivity, average ring size and Fnet give reasonable predictions of the r0 of studied glasses, given the conditions that the glasses are homogeneous and dissolve congruently. Modifying glass compositions to account preferential release of modifiers gives a better prediction for incongruently dissolving glasses. The results were compared with our recent work of predicting glass dissolution behavior from compositions using the topological-constraints-based models.

Du, Jincheng↗

DOE OSTI2025

Intermolecular Interactions in Direct Air Capture Materials: Insights from Charge Density Analysis

Direct air capture (DAC) materials enable the removal of CO 2 from the atmosphere, but improving their efficiency requires a detailed understanding of the intermolecular interactions that govern CO 2 sorption and release. Here, we present an experimental electron density study of methylglyoxal-bis(iminoguanidine) (MGBIG), a promising DAC material, using high-resolution X-ray and neutron diffraction data combined with quantum crystallographic analysis. This approach bridges theoretical and experimental data by quantifying electron density distributions and revealing how hydrogen bonds stabilize CO 2 -derived carbonate phases and may influence the desorption behavior. We identify distinct hydrogen-bonding environments in two crystalline carbonate phases: P1, a transient kinetic product, and P3, a thermodynamically stable phase. Multipolar refinement and electrostatic potential and multipole moment calculations precisely map electron density distributions, revealing key hydrogen bonds involved in CO 2 capture. Topological analysis of electron density highlights a cooperative hydrogen-bonding network in the thermodynamically favored P3 phase, where enhanced electron density delocalization and water-mediated interactions contribute to a more stable lattice. Energetic analyses confirm that stronger hydrogen bonding networks enhance the stability of P3 with a binding energy of −607.0 kJ/mol and greater lattice stability (−847.3 kJ/mol) compared to P1 (−302.5 and −571.0 kJ/mol, respectively). Electrostatic potential maps further illustrate polarization patterns that may influence the stability of the binding of CO 2 and release conditions. These findings establish a direct experimental framework for linking electron density distributions to intermolecular interactions in DAC materials, providing a rational design strategy for optimizing sorbents with improved CO 2 capture efficiency and reduced energy demands.

Electron density↗

NASA NTRS2014

The Bombardment History of 4 Vesta as Told by Sample Geochronology

The Dawn mission showed asteroid 4 Vesta to be an extensively cratered body, ancient in age, with craters in a variety of morphologies and preservation states [1-3]. Tying Vesta's relative crater ages to an absolute impact history can be accomplished through investigations of the HED (howardite, eucrite, diogenite) meteorites. Eucrites are crustal basalts and gabbros, diogenites are mostly orthopyroxenites representing lower crust or upper mantle materials, and howardites are mixed breccias containing both lithologies. Eucrite 53Mn-53Cr systematics show that the HED parent body globally differentiated by ~4.56 Ga and fully crystallized soon afterwards [4]. Much later, many eucrites were brecciated and heated by large impacts into the parent body surface. Disturbance ages in eucrites show that multiple large impacts occurred within 1 Gyr after crystallization, showing a history that largely resembles that of the Moon [5-7]. Dawn images also showed that Vesta is covered with a well-developed regolith that is spectrally similar to howardite meteorites [8]. Howardites are polymict regolith breccias made up mostly of clasts of eucrites and diogenites, but which also contain clasts formed by melting of the regolith by relatively large, energetic impact events. Impact-melt clast ages from howardites extend our knowledge of the impact history of Vesta, expanding on eucrite disturbance ages and helping give absolute age context to the observed crater-counts produced using Dawn data. The distribution of 40Ar-39Ar ages of impact-melt clasts in howardites shows that they formed within the time period 3.3-3.8 Ga [9]. These, and other impact-melted HED materials, have distinct age and compositional characteristics that suggest they formed in discrete impact events. In order to create these crystalline impact-melt products on the surface of Vesta, the impacts during this time period must have had velocities much higher than 5 km/s, the main belt average [10]. This is inconsistent with formation by a normal distribution of impact velocities and points instead to a unique period where high-velocity collisions were more frequent than currently observed. Until now, impact-reset ages in the HED meteorites have been be interpreted under the umbrella of the canonical lunar cataclysm where an increase in the absolute number of bombarding objects is responsible for creating larger absolute amounts of impact-affected and impact-melted rocks, statistically increasing their chances of being found on Earth and dated. However, the distribution of age among the howardite impact-melt clasts may not necessarily result from an increased number of impacts, but rather result from impacts of higher velocity. The changeover from a typical main belt velocity profile to this regime of increased velocity population at Vesta occurs contemporaneously with a similar transition at the Moon, indicating that howardite impact-melt clast ages reinforce the notion of a dynamically unusual episode of bombardment in the inner solar system beginning at around 4.0 Ga.

Cohen, B. A.↗

DOE OSTI2023

Machine-learning-aided density functional theory calculations of stacking fault energies in steel

A combined large-scale first principles approach with machine learning and materials informatics is proposed to quickly sweep the chemistry-composition space of advanced high strength steels (AHSS). AHSS are composed of iron and key alloying elements such as aluminum and manganese. A systematic exploration of the distribution of aluminum and manganese atoms in iron is used to investigate low stacking fault energies configurations using first principles calculations. To overcome the computational cost of exploring the composition space, this process is sped up using an automated machine learning tool: DeepHyper. Here our results predict that it is energetically favorable for Al to stay away from a stacking fault, but Mn atoms do not affect the stacking fault energy and can stay in the vicinity of the fault. The distribution of Al and Mn atoms in systems containing stacking faults and the effects of their interactions on the equilibrium distribution are systematically analyzed.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Energetics of formation and stability in high pressure steam of barium lanthanide cobaltite double perovskites

Here, this study concerns energetics of formation and the stability in high water partial pressure of BaLnCo 2 O 6-δ , (Ln = La, Pr, Nd, and Gd) (BLnC) and BaGd 1-x La x Co 2 O 6-δ , where x = 0.2, 0.5, and 0.7 (BGLC) double perovskite cobaltites. Those materials are extensively studied due to their potential applications as a positrode in electrochemical devices. Therefore, their stability under such conditions is a key issue. All investigated materials are thermodynamically stable relative to binary oxides and exhibit strongly exothermic enthalpies of formation. Moreover, BaGd 0.3 La 0.7 Co 2 O 6-δ and BaGd 0.8 La 0.2 Co 2 O 6-δ remain the main perovskite structure up to 3 bars of water vapor at 400 °C. At higher steam pressure, reaching 10 bar at 300 °C, the partial decomposition to constituent oxides and hydroxides was observed. The BGLC compounds exhibit higher negative formation enthalpies in comparison to single-Ln compositions, which does not translate into higher chemical stability under high steam pressures since the BLnC series retained the main perovskite structure at higher temperatures as well as in higher water vapor pressures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2010

The OASIS Mission

The Orbiting Astrophysical Observatory in Space (OASIS) is a mission to investigate Galactic Cosmic Rays (GCRs), a major feature of our galaxy. OASIS will use measurements of GCRs to determine the cosmic ray source, where they are accelerated, to investigate local accelerators and to learn what they can tell us about the interstellar medium and the processes that occur in it. OASIS will determine the astrophysical sources of both the material and acceleration of GCRs by measuring the abundances of the rare actinide nuclei and make direct measurements of the spectrum and anisotropy of electrons at energies up to approx.10 TeV, well beyond the range of the Fermi and AMS missions. OASIS has two instruments. The Energetic Trans-Iron Composition Experiment (ENTICE) instrument measures elemental composition. It resolves individual elements with atomic number (Z) from 10 to 130 and has a collecting power of 60m2.str.yrs, >20 times larger than previous instruments, and with improved resolution. The sample of 10(exp 10) GCRs collected by ENTICE will include .100 well-resolved actinides. The High Energy Particle Calorimeter Telescope (HEPCaT) is an ionization calorimeter that will extend the electron spectrum into the TeV region for the first time. It has 7.5 sq m.str.yrs of collecting power. This talk will describe the scientific objectives of the OASIS mission and its discovery potential. The mission and its two instruments which have been designed to accomplish this investigation will also be described.

Adams, James H., Jr.↗

NASA NTRS2012

Extreme Spacecraft Charging in Polar Low Earth Orbit

Spacecraft in low altitude, high inclination (including sun -synchronous) orbits are widely used for remote sensing of the Earth fs land surface and oceans, monitoring weather and climate, communications, scientific studies of the upper atmosphere and ionosphere, and a variety of other scientific, commercial, and military applications. These systems episodically charge to frame potentials in the kilovolt range when exposed to space weather environments characterized by a high flux of energetic (approx.10 fs kilovolt) electrons in regions of low background plasma density. Auroral charging conditions are similar in some ways to the space weather conditions in geostationary orbit responsible for spacecraft charging to kilovolt levels. We first review the physics of space environment interactions with spacecraft materials that control auroral charging rates and the anticipated maximum potentials that should be observed on spacecraft surfaces during disturbed space weather conditions. We then describe how the theoretical values compare to the observational history of extreme charging in auroral environments. Finally, a set of extreme DMSP charging events are described varying in maximum negative frame potential from approx.0.6 kV to approx.2 kV, focusing on the characteristics of the charging events that are of importance both to the space system designer and to spacecraft operators. The goal of the presentation is to bridge the gap between scientific studies of auroral charging and the need for engineering teams to understand how space weather impacts both spacecraft design and operations for vehicles on orbital trajectories that traverse auroral charging environments.

Colson, Andrew D.↗