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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Solid structure of Li 2 BeF 4 (FLiBe) from room temperature to melting studied by neutron and X-ray diffraction

Molten fluoride salts such as Li 2 BeF 4 (FLiBe) are used in molten salt reactors, fluoride-salt-cooled high-temperature reactors and fusion reactors as a fuel solvent, coolant and/or tritium breeding medium. In engineered systems that use molten salt, solid-state material will be present during melting and freezing scenarios, and therefore the temperature-dependent properties of the solid and solid/liquid phase transition merit investigation. To observe the behavior of the solid state of Li 2 BeF 4 from room temperature to melting, this work used neutron and X-ray diffraction to measure the changes in the lattice parameters and volume of the crystalline unit cell and compared the results with prior low-temperature data for solid Li 2 BeF 4 . From neutron diffraction data it is also possible to identify anisotropy: centimetre-scaled crystals align preferentially with the a axes parallel to the direction of freezing front propagation, and the c axes expand 54% more than the a axes. This work provides the lattice constants as a function of temperature, quantifies the thermal expansion, and determines the equation describing the change in density for solid Li 2 BeF 4 from room temperature to 459°C to be ρ solid (kg m −3 ) = 2182 (3) − 0.115 (2) T (°C) and the volume expansion upon melting to be less than 5%. This density changes depending on molecular weight and enrichment.

36 MATERIALS SCIENCE↗
NASA NTRS2009

Development of Ceramic Solid-State Laser Host Material

Polycrystalline ceramic laser materials are gaining importance in the development of novel diode-pumped solid-state lasers. Compared to single-crystals, ceramic laser materials offer advantages in terms of ease of fabrication, shape, size, and control of dopant concentrations. Recently, we have developed Neodymium doped Yttria (Nd:Y2O3) as a solid-state ceramic laser material. A scalable production method was utilized to make spherical non agglomerated and monodisperse metastable ceramic powders of compositions that were used to fabricate polycrystalline ceramic material components. This processing technique allowed for higher doping concentrations without the segregation problems that are normally encountered in single crystalline growth. We have successfully fabricated undoped and Neodymium doped Yttria material up to 2" in diameter, Ytterbium doped Yttria, and erbium doped Yttria. We are also in the process of developing other sesquioxides such as scandium Oxide (Sc2O3) and Lutesium Oxide (Lu2O3) doped with Ytterbium, erbium and thulium dopants. In this paper, we present our initial results on the material, optical, and spectroscopic properties of the doped and undoped sesquioxide materials. Polycrystalline ceramic lasers have enormous potential applications including remote sensing, chem.-bio detection, and space exploration research. It is also potentially much less expensive to produce ceramic laser materials compared to their single crystalline counterparts because of the shorter fabrication time and the potential for mass production in large sizes.

Prasad, Narasimha S.↗
DOE OSTI2025

Computational analysis of interface-driven spin-orbit coupling in molecular adsorbates on transition metal dichalcogenides

Spin-orbit coupling (SOC) lifts molecular orbital degeneracy, enabling bilevel electronic platforms suitable for next-generation digital devices. However, common light-atom molecular feedstocks exhibit weak SOC due to the absence of heavy elements. To enhance SOC without synthesizing new materials, we leverage interfacial interactions between molecules and transition-element-based solid-state materials. This computational study investigates SOC splitting in metal-phthalocyanine adsorbed on transition metal dichalcogenides (TMDs) using density functional theory (DFT). The enhanced SOC splitting is attributed to strong orbital hybridization at the molecule-substrate interface. Specifically, Zn-phthalocyanine (ZnPC) on monolayer Mo⁢S 2 achieves a notable SOC splitting of ∼8 meV. Furthermore, when ZnPC forms self-assembled chains on Mo⁢S 2 , the splitting increases to ∼20 meV, driven by the formation of hybrid bands modulated by molecular periodicity. Furthermore, these findings highlight the role of interfacial and intermolecular interactions in inducing and enhancing SOC in surface-adsorbed molecules, providing a new strategy for molecular spintronic materials without complex synthetic efforts.

2-dimensional systems↗
DOE OSTI2025

Spin squeezing in an ensemble of nitrogen–vacancy centres in diamond

Spin-squeezed states provide a seminal example of how the structure of quantum mechanical correlations can be controlled to produce metrologically useful entanglement. These squeezed states have been demonstrated in a wide variety of quantum systems ranging from atoms in optical cavities to trapped ion crystals. By contrast, despite their numerous advantages as practical sensors, spin ensembles in solid-state materials have yet to be controlled with sufficient precision to generate targeted entanglement such as spin squeezing. Here we report the experimental demonstration of spin squeezing in a solid-state spin system. Our experiments are performed on a strongly interacting ensemble of nitrogen–vacancy colour centres in diamond at room temperature, and squeezing (−0.50 ± 0.13 dB) below the noise of uncorrelated spins is generated by the native magnetic dipole–dipole interaction between nitrogen–vacancy centres. To generate and detect squeezing in a solid-state spin system, we overcome several challenges. First, we develop an approach, using interaction-enabled noise spectroscopy, to characterize the quantum projection noise in our system without directly resolving the spin probability distribution. Second, noting that the random positioning of spin defects severely limits the generation of spin squeezing, we implement a pair of strategies aimed at isolating the dynamics of a relatively ordered sub-ensemble of nitrogen–vacancy centres. Furthermore, our results open the door to entanglement-enhanced metrology using macroscopic ensembles of optically active spins in solids.

Atomic and molecular physics↗
NASA NTRS1989

Dielectrics for long term space exposure and spacecraft charging: A briefing

Charging of dielectrics is a bulk, not a surface property. Radiation driven charge stops within the bulk and is not quickly conducted to the surface. Very large electric fields develop in the bulk due to this stopped charge. At space radiation levels, it typically requires hours or days for the internal electric fields to reach steady state. The resulting electric fields are large enough to produce electrical failure within the insulator. This type failure is thought to produce nearly all electric discharge anomalies. Radiation also induces bond breakage, creates reactive radicals, displaces atoms and, in general, severely changes the chemistry of the solid state material. Electric fields can alter this process by reacting with charged species, driving them through the solid. Irradiated polymers often lose as much as a percent of their mass, or more, at exposures typical in space. Very different aging or contaminant emission can be induced by the stopped charge electric fields. These radiation effects are detailed.

Frederickson, A. R.↗
DOE OSTI2025

Direct measurement of the quantum metric tensor in solids

The quantum metric tensor is a central geometric quantity in modern physics that is defined as the distance between nearby quantum states. Despite numerous studies highlighting its relevance to fundamental physical phenomena in solids, measuring the complete quantum metric tensors in real solid-state materials is challenging. In this work, we report a direct measurement of the full quantum metric tensors of Bloch electrons in solids using black phosphorus as a representative material. We extracted the momentum space distribution of the pseudospin texture of the valence band from the polarization dependence of angle-resolved photoemission spectroscopy measurement. Our approach is poised to advance our understanding of quantum geometric responses in a wide class of crystalline systems.

Kim, Sunje↗
NASA NTRS2017

Overview of NASA Ultracapacitor Technology

NASA needed a lower mass, reliable, and safe medium for energy storage for ground-based and space applications. Existing industry electrochemical systems are limited in weight, charge rate, energy density, reliability, and safety. We chose a ceramic perovskite material for development, due to its high inherent dielectric properties, long history of use in the capacitor industry, and the safety of a solid state material.

Hill, Curtis W.↗
NASA NTRS2017

Overview of NASA Ultracapacitor Technology

NASA needed a lower mass, reliable, and safe medium for energy storage for ground-based and space applications. Existing industry electrochemical systems are limited in weight, charge rate, energy density, reliability, and safety. We chose a ceramic perovskite material for development, due to its high inherent dielectric properties, long history of use in the capacitor industry, and the safety of a solid state material.

Hill, Curtis W.↗
DOE OSTI2024

Solid electrolyte material and solid-state battery made therewith

A solid electrolyte material comprises Li, T, X and A wherein T is at least one of P, As, Si, Ge, Al, and B; X is one or more halogens or N; A is one or more of S and Se. The solid electrolyte material has peaks at 17.8°±0.75° and 19.2°±0.75° in X-ray diffraction measurement with Cu-Kα(1,2)=1.5418 Å and may include glass ceramic and/or mixed crystalline phases.

Francisco, Brian E.↗
DOE OSTI2025

Annealing-Driven Phase Control Enables Plasmonic Tunability in Alloy Nanoparticles

A critical aspect of designing and realizing useful solid state materials is controlling phase and structure to tailor physical properties. While common for semiconductor and quantum materials, plasmonic materials have inhabited a narrow phase space typically comprising one or two elements, e.g., face-centered cubic metals. While this simplicity has enabled robust use and understanding of Au and Ag nanoparticles, it has also limited the design and manipulation of solid state properties. Here, we show that by tuning the phase and elemental composition of binary Au−Sn nanoparticles, the steady-state absorbance and ultrafast thermalization properties of plasmonic nanoparticles can be controlled. Solid state characterization suggests this is due to the dealloying of Sn and destabilization of the AuSn phase, leading to higher quality Au 5 Sn intermetallic phases alongside Au. Consequently, this work shows that phase control can profoundly influence the properties of plasmonic nanoparticles, providing important tunability for applications in catalysis, photothermal heating, and sensing.

Gold↗
DOE OSTI2026

A tutorial on high-order harmonic generation in atoms, molecules, and condensed matter

This tutorial introduces strong-field-driven high-order harmonics, their experimental generation and characterization techniques, and their main applications including attosecond pulse generation and ultrafast spectroscopy of the target material. We begin from the use of atomic targets, where the first high-order harmonic generation (HHG) experiments were realized in the late 1980s. Then, we briefly discuss the basics of the microscopic generation mechanism and how various steps of the mechanism were exploited in applications such as generating isolated attosecond pulses and probing molecular orbitals. We introduce and describe the standard experimental approaches for condensed phase HHG, where we discuss unique technical challenges of the use of solid-state materials, such as the mitigation of plasma formation and laser damage. We cover the fundamentals of high-harmonic spectroscopy in condensed matter systems, such as wide bandgap dielectrics, semiconductors, liquid media, and 2D-crystals. We provide some examples of rapidly emerging spectroscopic capabilities, such as for probing crystal symmetries, Berry phases, and associated non-trivial topological properties of the source material. Finally, we provide an overview of the research field, including some of the challenges, opportunities, and open questions.

Attosecond pulses↗
DOE OSTI2024

Anomalous Magnetoelectric Coupling in the Paramagnetic State of a Chiral and Polar Magnet

Abstract Chiral magnets are excellent platforms for studying intertwined spin, charge, orbit, and lattice degrees of freedom in solid‐state materials. In this work, the anomalous magnetoelectric behavior in a chiral magnet K 2 Co 2 (SO 4 ) 3 is demonstrated using comprehensive experimental probes. This material adopts a P 2 1 3 chiral cubic structure at room temperature. Based on the results of high‐resolution synchrotron X‐ray diffraction, this study shows that the low‐temperature (<130 K) crystal structure is a P 2 1 monoclinic phase, both polar and chiral. Magnetic and thermodynamic measurements reveal highly frustrated magnetic interactions and possible non‐collinear antiferromagnetic ordering at an extremely low temperature ≈0.6 K. Critically, anomalous magnetoelectric correlations are experimentally detected in its paramagnetic temperature regime, which can arise from the synergetic interplay between magnetoelastic and piezoelectric effects. These findings thus indicate that K 2 Co 2 (SO 4 ) 3 is a unique material, displaying multiple emergent structural and magnetic phenomena. This is attributed to both its overall crystallographic symmetry and the fact that its magnetic ions are located at low‐symmetry sites.

Xu, Xianghan↗
DOE OSTI2025

Absence of Long-Range Magnetic Ordering in a Trirutile High-Entropy Oxide (Mn 0.2 Fe 0.2 Co 0.2 Ni 0.2 Cu 0.2 )Ta 1.92 O 6–δ

Functionalities of solid-state materials are usually considered to be dependent on their crystal structures. The limited structural types observed in the emerging high-entropy oxides put constraints on the exploration of their physical properties and potential applications. Herein, we synthesized the first high-entropy oxide in a trirutile structure, (Mn 0.2 Fe 0.2 Co 0.2 Ni 0.2 Cu 0.2 )Ta 1.92 O 6–δ , and investigated its magnetism. The phase purity and high-entropy nature were confirmed by powder Xray diffraction and energy-dispersive spectroscopy, respectively. X-ray photoelectron spectroscopy indicated divalent Mn, Co, Ni, and Cu along with trivalent Fe. Magnetic property measurements showed antiferromagnetic coupling and potential short-range magnetic ordering below ~4 K. The temperature-dependent heat capacity data measured under zero and high magnetic fields confirmed the lack of long-range magnetic ordering and a possible low-temperature phonon excitation. The discovery of the first trirutile high-entropy oxide opens a new pathway for studying the relationship between the highly disordered atomic arrangement and magnetic interaction. Furthermore, it provides a new direction for exploring the functionalities of highentropy oxides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

From Serendipity to Exploration: Synthesis and Properties of PtSiSb

PtSiSb is a compound with covalent Si–Sb bonds, which are relatively rare instances in solid-state materials. The original report on PtSiSb indicates synthetic challenges for the isolation of single-phase samples, as well as potential discrepancies in the predicted electronic structure and experimental transport properties. In this work, we considered PtSiSb as a case study with the objective of demonstrating the importance of synthesis as a bridge between theoretical predictions and experimental properties. Using guidance from in situ powder X-ray diffraction, the synthesis of single-phase polycrystalline samples was developed, allowing further experimental characterization of transport and catalytic properties. Thermal conductivity and heat capacity demonstrated anomalous behavior, indicating an unconventional phonon scattering mechanism in PtSiSb. Charge transport measurements indicated semimetallic behavior. Hydrogen evolution reaction (HER) tests in acidic electrolyte revealed that the PtSiSb cathode needs an overpotential η 10 = 120 mV to achieve a current density j = −10 mA/cm 2 . This is lower activity than elemental Pt but comparable to known and active transition-metal phosphide HER catalysts, such as CoP, with η 10 = 93 mV when measured at identical conditions.

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

Chemical Control of Symmetry and Bandgap in Tungsten Oxyhalide van der Waals Semiconductors

Tunability in solid-state materials is essential for testing theory, discovering quantum phases, and enabling functionality. Layered van der Waals (vdW) semiconductors offer a unique platform, providing new degrees of freedom at the two-dimensional (2D) limit through exfoliation and external controls. Here, in this study, we demonstrate tunability of symmetry and electronic structure via halogen substitution in a family of layered vdW tungsten oxyhalides. Substituting the halogens in WO 2 X 2 (X = I, Br, Cl) tunes the bandgap across a broad energy range and modifies the structural symmetry from centrosymmetric to noncentrosymmetric. By alloying WO 2 I 2– y Br y , we continuously tune the polar distortion and optical gap across the visible range. These insights into halogen substitution effects on symmetry and electronic structure lay the foundation for new tunable vdW semiconductors for optoelectronics and nonlinear optics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Predicted Ferromagnetism in Discovered Co–Bi Binary Phases

Binary solid-state materials offer unique insight into how the interplay of factors such as stoichiometry and bonding interactions affects magnetism and electronic properties. In this work, we considered systems where a transition metal provides the spin moment and a heavy main group element bolsters strong spin–orbit coupling. Within this context, cobalt, a known component of permanent magnets, and bismuth, functionally the heaviest element stable to radioactive decay, form a compelling combination. The Co–Bi system has been previously shown to exhibit superconductivity in a phase recovered from high pressure. We expected the Co−Bi system could also be ferromagnetic, resulting in two sets of compounds within one chemical system, one superconducting and one ferromagnetic. Subsequently, we investigated the Co–Bi system through both experimental and theoretical approaches to discover new candidates for permanent magnets. Ab initio random structure searching calculations identified five new compounds with diverse structural motifs that may form at higher pressures than previously reported. Experimental high-pressure synthesis yielded four compounds: α-CoBi, α-CoBi 2 , β-CoBi, and β-CoBi 2 . Three of these phases, α-CoBi 2 , β-CoBi, and β-CoBi 2 , were consistent with the calculated structures, corresponding to a 60% success rate for our structure search and underscoring the strength of combining computation with experiment. Theory predicts β-CoBi and β-CoBi2 are ferromagnetic, with β-CoBi possessing larger magnetocrystalline anisotropy energy than familiar permanent magnets such as CoPt and Nd–Fe–B. These results suggest the Co–Bi system could be a platform for understanding the factors that underpin magnetism and, to an extent, superconductivity in a chemically simple binary system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Ultrafast nano-imaging and nano-spectroscopy

Ultrafast pump–probe nano-imaging combines scanning probe-based optical near-field microscopy with ultrafast spectroscopy to enable imaging with deep sub-wavelength spatial resolution, femtosecond temporal resolution and simultaneous spectral resolution. Ultrafast nano-imaging has gained increased attention for its ability to provide far-from-equilibrium excitation and excited-state contrast. With coherent and nonlinear probing, coupled electron, spin and lattice dynamics on elementary timescale and length scale can be resolved. Through nano-movies, ultrafast nano-imaging visualizes correlated quantum dynamics underlying the properties of solid-state materials, semiconductors, molecular electronic, photonic, photovoltaic and other functional materials. With nanometre spatial resolution, this method probes elementary dynamic processes across multiple length scales that are otherwise obscured in conventional ultrafast spectroscopy in which heterogeneities are spatially averaged. Furthermore, this Primer describes the theoretical background and experimental implementation of ultrafast nano-imaging; signal interpretation and modelling; representative examples and a perspective for the future development of the field.

Microscopy↗