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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

From nonmetal to strange metal at the stripe-percolation transition in La 2 - x Sr x CuO 4

The nature of the normal state of cuprate superconductors continues to stimulate considerable speculation. Of particular interest has been the linear temperature dependence of the in-plane resistivity in the low-temperature limit, which violates the prediction for a Fermi liquid. We present measurements of anisotropic resistivity in La$_{2–x}$Sr$_x$CuO$_4$ that confirm the strange-metal behavior for crystals with doped-hole concentration $p = x > p^* \sim 0.19$ and contrast with the nonmetallic behavior for $p < p^*$. We propose that the changes at $p^*$ are associated with a first-order transition from doped Mott insulator to conventional metal; the transition appears as a crossover due to intrinsic dopant disorder. We consider results from the literature that support this picture; in particular, we present a simulation of the impact of the disorder on the first-order transition and the doping dependence of stripe correlations. Below $p^*$, the strong electronic interactions result in charge and spin stripe correlations that percolate across the CuO 2 planes; above $p^*$, residual stripe correlations are restricted to isolated puddles. Here we suggest that the $T$-linear resistivity results from scattering of quasiparticles from antiferromagnetic spin fluctuations within the correlated puddles. This is a modest effect compared to the case at $p < p^*$, where the data suggest that there are no coherent quasiparticles in the normal state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Many-body interference in kagome crystals

When electrons in metals act collectively, they enable emergent phenomena and electronic functionalities that transcend the behaviour of individual particles. Coherent collective charge motion has so far been observed primarily in superconductors, in which it arises with the formation of Cooper pairs. Here we report experimental evidence for coherent charge transport in the normal state of the kagome metal CsV 3 Sb 5 , indicative of a distinct collective electronic state. The signature is a set of magnetoresistance oscillations in mesoscopic crystalline pillars under in-plane magnetic fields, with a periodicity determined by the number of magnetic flux quanta h/e threading between adjacent kagome layers—effectively forming an interlayer Aharonov–Bohm interferometer. The cooperative nature of this phenomenon is evidenced by a non-analytic angular dependence characterized by abrupt transitions between discrete oscillation frequencies and its persistence over length scales that exceed the single-particle mean free path. Notably, the oscillation amplitude matches other anomalous electronic responses reported in CsV 3 Sb 5 , pointing to an underlying mechanism that establishes intrinsic coherence. These findings shed new light on the debated nature of correlated order in kagome metals and establish CsV 3 Sb 5 as a platform for realizing long-range coherent charge transport in the absence of superconductivity—opening new directions for coherence in correlated electron systems beyond conventional models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Computational Design of Interlayers for Thermally Stable Compositionally Graded Coatings on Nickel Alloys

To extend the service life of Ni-based superalloys, refractory metal coatings are often used. However, direct bonding between metals with dissimilar crystal structure promotes brittle intermetallic phase formation. This work presents a computational thermodynamic framework for high throughput design of functionally graded interlayers to suppress deleterious phases that may form at the interlayer. The Thermo-Calc software package was used to screen candidate metallic interlayer elements based on stability of solid-solution phases. Vanadium was identified as a promising interlayer due to its consistent suppression of intermetallic phases. Temperature-dependent phase diagram mapping between 600 and 1000 °C guided selection of a compositional pathway that significantly reduced intermetallic formation compared to directly joining the Ni-based and Nb refractory alloys. Time–temperature–transformation analysis was performed to assess whether equilibrium-predicted phases are kinetically accessible along regions of the graded path where non-solid-solution phases are not fully suppressed. The methodology was further applied to additional Ni-based alloy and coating systems, illustrating its transferability as an approach for rapid computational design of graded interlayers in dissimilar high-temperature materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Neutron scattering study of tantalum monohydride and monodeuteride

Powder samples of TaH 0.89 and TaD0.96 are synthesized under a hydrogen (deuterium) pressure of 2.8 GPa and a temperature of 250 °C, then quenched to the liquid nitrogen temperature, recovered to ambient pressure and studied by neutron diffraction (ND) and inelastic neutron scattering (INS). The ND study shows that both hydrogen and deuterium atoms occupy tetrahedral interstitial sites in a distorted body centered cubic (bcc) crystal structure of metal atoms, while the ordering scenarios in TaH 0.89 and TaD 0.96 are different. Hydrogen and deuterium atoms are ordered in a layered fashion, forming long period superstructures with space groups P$\bar{4}$ and P222, respectively, so that the unit cells of the crystal structures of TaH 0.89 and TaD 0.96 are $\sqrt{2}$ × $\sqrt{2}$ × 7 and $\sqrt{2}$ × $\sqrt{2}$ × 8 supercells of the initial cubic unit cell. The INS study demonstrates a pronounced “soft” (trumpet-like) anharmonicity of the potential well for H and D atoms.

08 HYDROGEN↗
DOE OSTI2021

Ferromagnetic resonances in single-crystal yttrium iron garnet nanofilms fabricated by metal-organic decomposition

Tunable microwave and millimeter wave oscillators and bandpass filters with ultra-low phase noise play a critical role in electronic devices, including wireless communication, microelectronics, and quantum computing. Magnetic materials, such as yttrium iron garnet (YIG), possess ultra-low phase noise and a ferromagnetic resonance tunable up to tens of gigahertz. Here, we report structural and magnetic properties of single-crystal 60 and 130 nm-thick YIG films prepared by metal-organic decomposition epitaxy. These films, consisting of multiple homoepitaxially grown monolayers, are atomically flat and possess magnetic properties similar to those grown with liquid-phase epitaxy, pulsed laser deposition, and sputtering. Our approach does not involve expensive high-vacuum deposition systems and is a true low-cost alternative to current commercial techniques that have the potential to transform the industry.

Wang, Szu-Fan (Paul)↗
DOE OSTI2023

Lithium crystallization at solid interfaces

Understanding the electrochemical deposition of metal anodes is critical for high-energy rechargeable batteries, among which solid-state lithium metal batteries have attracted extensive interest. A long-standing open question is how electrochemically deposited lithium-ions at the interfaces with the solid-electrolytes crystalize into lithium metal. Here, using large-scale molecular dynamics simulations, we study and reveal the atomistic pathways and energy barriers of lithium crystallization at the solid interfaces. In contrast to the conventional understanding, lithium crystallization takes multi-step pathways mediated by interfacial lithium atoms with disordered and random-closed-packed configurations as intermediate steps, which give rise to the energy barrier of crystallization. This understanding of multi-step crystallization pathways extends the applicability of Ostwald’s step rule to interfacial atom states, and enables a rational strategy for lower-barrier crystallization by promoting favorable interfacial atom states as intermediate steps through interfacial engineering. Our findings open rationally guided avenues of interfacial engineering for facilitating the crystallization in metal electrodes for solid-state batteries and can be generally applicable for fast crystal growth.

25 ENERGY STORAGE↗
DOE OSTI2023

Tetrahedral triple-Q magnetic ordering and large spontaneous Hall conductivity in the metallic triangular antiferromagnet Co 1/3 TaS 2

The triangular lattice antiferromagnet (TLAF) has been the standard paradigm of frustrated magnetism for several decades. The most common magnetic ordering in insulating TLAFs is the 120° structure. However, a new triple-Q chiral ordering can emerge in metallic TLAFs, representing the short wavelength limit of magnetic skyrmion crystals. We report the metallic TLAF Co 1 / 3 TaS 2 as the first example of tetrahedral triple-Q magnetic ordering with the associated topological Hall effect (non-zero σ xy (H = 0)). We also present a theoretical framework that describes the emergence of this magnetic ground state, which is further supported by the electronic structure measured by angle-resolved photoemission spectroscopy. Additionally, our measurements of the inelastic neutron scattering cross section are consistent with the calculated dynamical structure factor of the tetrahedral triple-Q state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Impact of Processing on Structural and Compositional Evolution in Mixed Metal Halide Perovskites during Film Formation

Understanding crystallization processes and their pathways in metal-halide perovskites is of crucial importance as this strongly affects the film microstructure, its stability, and device performance. While many approaches are developed to control perovskite formation, the mechanisms of film formation are still poorly known. Using time-resolved in situ grazing incidence wideangle X-ray scattering, the film formation of perovskites is investigated with average stoichiometry Cs 0.15 FA 0.85 PbI 3 , where FA is formamidinium, using the popular antisolvent dropping and gas jet treatments and this is contrasted with untreated films. i) The crystallization pathways during spin coating, ii) the subsequent postdeposition thermal annealing, and iii) crystallization during blade coating are studied. The findings reveal that the formation of a nonperovskite FAPbI 3 phase during spin coating is initially dominant regardless of the processing and that the processing treatment (e.g., antisolvent dropping, gas jet) has a significant impact on the as-cast film structure and affects the phase evolution during subsequent thermal treatment. It is shown that blade coating can be used to overcome the nonperovskite phase formation via solvothermal direct crystallization of perovskite phase. This work shows how real-time investigation of perovskite formation can help to establish processing–microstructure–functionality relationships.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Conductive Organometallic Polymers from Soluble Superatom Ions

Superatomic crystals comprising ligand-capped, metal chalcogenide clusters and fullerenes are modular materials that exhibit enhanced electronic, magnetic, and thermal conductivity properties. We find that neutral, M 4 S 4 (M = Fe, Co) clusters stabilized with N -heterocyclic carbenes (NHCs) can transfer charge to C 60 fullerene to form binary superatomic crystals. Notably, these compounds are soluble in various organic solvents, allowing their properties to be investigated in solution, unlike traditional fullerene-based superatomic crystals. The ion pairs can be further assembled into organometallic polymers using Janus-bis(NHCs) to cross-link the oxidized M 4 S 4 units. We show that the superatomic polymers are more conductive than both the precursor superatomic crystals and the polymers containing only neutral M 4 S 4 clusters. Similar conductivity values can be obtained when neutral M 4 S 4 –NHC polymers are doped with solutions of C 60 fullerene. These findings demonstrate that next generation superatomic materials can be prepared via the combination of charge transfer and polymerization with appropriate cross-linking agents.

carbon nanomaterials↗
DOE OSTI2023

Quantum Transport in 2D Semiconductors

Leveraging progress in synthesis of ultra-pure transition metal dichalcogenide (TMD) crystals, our team has made key breakthroughs in the study of quantum states in two-dimensional (2D) TMD semiconductors. Using a capacitance spectroscopy technique, we have observed the first signatures of fractional quantum Hall states in monolayer WSe 2 and clear signatures of interlayer exciton condensates in bilayer WSe 2 . In a transport study of bilayer WSe 2 , we report observation of spin-selective magneto-conductivity in WSe 2 . To improve electrical transport studies, we have focused on metal-TMD contacts by studying the behavior of metal-TMD contacts in the clean limit, and developing a new contact doping technique that achieves Ohmic contact down to low temperature and low carrier density. Using this new technique, we study electrical transport in monolayer WSe 2 down to low temperature and low carrier density, finding record-high hole mobility and evidence of a metal-insulator transition at low density. Under high magnetic fields, we observe clear signatures of fractional quantum Hall effect in transport for the first time in a TMD.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Syntheses and crystal structures of four new d 0 transition metal tellurites

Four new d 0 transition metal tellurites, namely InVTeO 6 (1), β-InVTe 2 O 8 (2), FeVTe 2 O 8 (3), and Fe 2 MoTe 2 O 10 (4), were synthesized under hydrothermal conditions, and their crystal structures were determined using single-crystal X-ray diffraction. Compound 1 crystallizes in the noncentrosymmetric space group P2 1 2 1 2 1 (No. 19), with unit cell parameters of a = 5.0759(2) Å, b = 8.5030(3) Å, c = 11.6376(5) Å, V = 502.28(3) Å 3 , and Z = 4, while the other three compounds crystallize in centrosymmetric structures, with space group Cmca and unit cell parameters of a = 7.0633(7) Å, b = 8.962(1) Å, c = 20.162(2) Å, V = 1276.3(2) Å 3 , and Z = 8 for compound 2, space group P2 1 /n and unit cell parameters of a = 7.8901(2) Å, b = 4.9617(1) Å, c = 16.4290(3) Å, β = 93.6198(8)°, V = 641.88(2) Å 3 , and Z = 4 for compound 3, and space group Pnma and unit cell parameters of a = 8.7878(2) Å, b = 6.1327(2) Å, c = 15.2423(4) Å, V = 821.45(4) Å 3 , and Z = 4 for compound 4. Compound 3 adopts a two-dimensional (2D) sheet structure composed of FeO 6 octahedra, VO 4 tetrahedra, and TeO 4 polyhedra. The other three compounds exhibit three-dimensional (3D) framework structures: Compound 1 is built from InO 6 octahedra, VO 4 tetrahedra, TeO 4 polyhedra; Compound 2 consists of InO 6 octahedra, VO 5 square pyramids, and TeO 3 polyhedra; and Compound 4 is composed of FeO 6 octahedra, MoO 6 octahedra, and TeO 3 polyhedra. The band structures, density of states, and electron localization functions of all four compounds were calculated. The vibrational spectra were examined for compounds 1, 2, and 4. Furthermore, powder X-ray diffraction, element analysis, and thermogravimetric analysis were conducted for compound 4.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Crystallization of Ammonium Heptamolybdate for Reduction to Mo Metal

The 100 Mo/ 98 Mo recycle process developed by Argonne National Laboratory in collaboration with Oak Ridge National Laboratory (ORNL) and supported by the U.S. Department of Energy (DOE) National Nuclear Security Agency’s (NNSA’s) Office of Material Management & Minimization (M3) is vital to sustaining the economic production of 99 Mo. The high-yield molybdenum solution extraction (MOEX) process recovers enriched Mo by acidifying spent generator solutions, extracting Mo using tri-n-butyl phosphate (TBP), and stripping Mo into ammonium hydroxide, where it is later converted to solid (NH 4 ) 6 M 07 O 24 (ammonium heptamolybdate or AHM) by crystallization. It is important to produce the AHM product with consistent particle size and morphology before its thermal treatment and reduction to Mo metal in a furnace. AHM particles that are too small (< 50 µm) result in Mo metal powder that is much too fine to properly fabricate into targets with optimum properties.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Rapid Generation of Hierarchically Porous Metal–Organic Frameworks through Laser Photolysis

Abstract Hierarchically porous metal–organic frameworks (HP‐MOFs) facilitate mass transfer due to mesoporosity while preserving the advantage of microporosity. This unique feature endows HP‐MOFs with remarkable application potential in multiple fields. Recently, new methods such as linker labilization for the construction of HP‐MOFs have emerged. To further enrich the synthetic toolkit of MOFs, we report a controlled photolytic removal of linkers to create mesopores within microporous MOFs at tens of milliseconds. Ultraviolet (UV) laser has been applied to eliminate “photolabile” linkers without affecting the overall crystallinity and integrity of the original framework. Presumably, the creation of mesopores can be attributed to the missing‐cluster defects, which can be tuned through varying the time of laser exposure and ratio of photolabile/robust linkers. Upon laser exposure, MOF crystals shrank while metal oxide nanoparticles formed giving rise to the HP‐MOFs. In addition, photolysis can also be utilized for the fabrication of complicated patterns with high precision, paving the way towards MOF lithography, which has enormous potential in sensing and catalysis.

Wang, Kun‐Yu↗
DOE OSTI2020

Rapid Generation of Hierarchically Porous Metal–Organic Frameworks through Laser Photolysis

Hierarchically porous metal–organic frameworks (HP-MOFs) facilitate mass transfer due to mesoporosity while preserving the advantage of microporosity. This unique feature endows HP-MOFs with remarkable application potential in multiple fields. Recently, new methods such as linker labilization for the construction of HP-MOFs have emerged. To further enrich the synthetic toolkit of MOFs, we report a controlled photolytic removal of linkers to create mesopores within microporous MOFs at tens of milliseconds. Ultraviolet (UV) laser has been applied to eliminate “photolabile” linkers without affecting the overall crystallinity and integrity of the original framework. Presumably, the creation of mesopores can be attributed to the missing-cluster defects, which can be tuned through varying the time of laser exposure and ratio of photolabile/robust linkers. Upon laser exposure, MOF crystals shrank while metal oxide nanoparticles formed giving rise to the HP-MOFs. In addition, photolysis can also be utilized for the fabrication of complicated patterns with high precision, paving the way towards MOF lithography, which has enormous potential in sensing and catalysis.

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

Double-Crucible Vertical Bridgman Technique for Stoichiometry-Controlled Chalcogenide Crystal Growth

Precise stoichiometry control in single-crystal growth is essential for both technological applications and fundamental research. However, conventional growth methods often face challenges such as non-stoichiometry, compositional gradients, and phase impurities, particularly in non-congruent melting systems. Even in congruent melting systems like Bi₂Se₃, deviations from the ideal stoichiometric composition can lead to significant property degradation, such as excessive bulk conductivity, which limits its topological applications. In this study, we introduce the double-crucible vertical Bridgman (DCVB) method, a novel approach that enhances stoichiometry control through the combined use of continuous source material feeding, traveling-solvent growth, and liquid encapsulation, which suppresses volatile element loss under high pressure. Using Bi₂Se₃ as a model system, we demonstrate that crystals grown via DCVB exhibit enhanced stoichiometric control, significantly reducing defect density and achieving much lower carrier concentrations compared to those produced by conventional Bridgman techniques. Moreover, the continuous feeding of source material enables the growth of large crystals. As a result, this approach presents a promising strategy for synthesizing high-quality, large-scale crystals, particularly for metal chalcogenides and pnictides that exhibit challenging non-congruent melting behaviors.

Crystal structure↗
DOE OSTI2026

Physical properties and anisotropic magnetism of EuBi 2

We report the synthesis of EuBi 2 single crystals and their magnetic and electronic properties. Plate-like crystals were grown in excess bismuth, and X-ray diffraction data confirm the previously reported tetragonal space group, I 4 1 /amd (No. 141). A Néel temperature of T N = 18.6 K was determined from the specific heat data, and corresponding anomalies occur in the magnetization and resistivity. We only observe one magnetic transition in zero magnetic field. The magnetization data above 70 K are well described by a Curie-Weiss model with a Weiss temperature of Θ CW ≈ −35 K and an effective moment near that of the expected spin-only moment of Eu 2+ (S = 7/2). Isothermal magnetization measurements reveal field-induced transitions for H||[100], including a hysteretic spin-flop centered at 10.1 T and a change in slope at 12 T and 2 K. However, while the isothermal magnetization for H||[110] displays nonlinear behavior, discrete metamagnetic transitions are not observed for H||[110] or H||[001], indicating significant magnetic anisotropy. The magnetization does not saturate by 13.5 T for any orientation. EuBi 2 is metallic and our crystals possess an in-plane residual resistivity ratio of ⍴300 K/⍴2 K ≈ 40. Single crystal neutron diffraction data reveal a large magnetic unit cell and non-trivial antiferromagnetic ordering. These results demonstrate that strong antiferromagnetic coupling drives complex magnetism in EuBi 2 .

36 MATERIALS SCIENCE↗