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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 433 records · Page 24

Improved coarse-graining methods for two dimensional tensor networks including fermions

We show how to apply renormalization group algorithms incorporating entanglement filtering methods and a loop optimization to a tensor network which includes Grassmann variables which represent fermions in an underlying lattice field theory. As a numerical test a variety of quantities are calculated for two dimensional Wilson-Majorana fermions and for the two flavor Gross-Neveu model. The improved algorithms show much better accuracy for quantities such as the free energy and the determination of Fisher’s zeros.

Phase transitions↗

New insight into the material parameter B to understand the enhanced thermoelectric performance of Mg 2 Sn 1-x-y Ge x Sb y

Historically, a material parameter B incorporating weighted mobility and lattice thermal conductivity has guided the exploration of novel thermoelectric materials. However, the conventional definition of B neglects the bipolar effect which can dramatically change the thermoelectric energy conversion efficiency at high temperatures. A generalized material parameter B* is derived, which connects weighted mobility, lattice thermal conductivity, and the band gap. Based on the new parameter B*, we explain the successful tuning of the electron and phonon transport in Mg 2 Sn 1-x-y Ge x Sb y , with an improved ZT value from 0.6 in Mg 2 Sn 0.99 Sb 0.01 to 1.4 in Mg 2 Sn 0.73 Ge 0.25 Sb 0.02 . We uncover that the Ge alloying approach simultaneously improves all the key variables in the material parameter B*, with an ~25% enhancement in the weighted mobility, ~27% band gap widening, and ~50% reduction in the lattice thermal conductivity. We show that a higher generalized parameter B* leads to a higher optimized ZT in Mg 2 Sn 0.73 Ge 0.25 Sb 0.02 , and some common thermoelectric materials. The new parameter B* provides a better characterization of material's thermoelectric transport, particularly at high temperatures, and therefore can facilitate the search for good thermoelectric materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Solar Thermochemical Fuel Production via a Novel Low Pressure, Magnetically Stabilized, Non-volatile Iron Oxide Looping Process (University of Florida)

The UF Solar Fuels team has developed a modular reactor at the 10kW scale for the thermochemical conversion of H 2 O and CO 2 to H 2 and CO, respectively, using concentrated solar energy to drive high-temperature redox reactions. Various materials, including ferrites, doped and mixed metal ferrites, and ceria, were investigated and reported on. Ceria was chosen as the reactive material, with thermogravimetric and bench-scale analysis concurring with literature review and pointing towards reasonable kinetics and stability at temperatures on the order of 1500°C. A combined radiation, conduction, and species reaction/mass transport model was developed, utilizing Monte Carlo ray tracing, Lattice Boltzmann, and random walk particle tracking for the respective components to direct development and optimization of the reactor. With experimental data used for reaction rates, the model showed a path to efficiencies >20%, which could be market competitive with current PV-hydrolysis hydrogen generation systems. Economic analysis of a larger-scale plant (100kW modular system with cost performed at 500 modules) has been performed, assuming 0.5% and 10% internal rate of return. Without compression costs, H 2 production cost using this is technology at 12 USD/kg H 2 and 17 USD/kg H 2 for realized efficiencies of 20% and 15%, respectively.

14 SOLAR ENERGY↗

Compare low-gain 1D and 3D models toward a storage ring-based X-ray free-electron-laser oscillator

Fourth-generation diffraction-limited synchrotron light sources (DL-SLS) present a compelling platform for advanced light source applications due to their ultra-low emittance (around tens of picometers), sub-micrometer beam stability, and high repetition rates (greater than 1 MHz). Despite these advantages, fundamental limitations, such as long bunch durations (tens of picoseconds), large relative energy spread (~10⁻³), and low peak current (<300 A), have hindered their effectiveness in free-electron laser (FEL) applications. Using a low-gain three-dimensional (3D) model based on NSLS-II upgrade lattice parameters, we demonstrate that a 6% single-pass gain is achievable with an optimized transverse gradient undulator (TGU). Concurrently, recent advances in X-ray optics—specifically, a four-mirror bow-tie resonator utilizing diamond mirrors and beryllium compound refractive lenses (CRLs)—enable total round-trip losses below 4% and an output coupling efficiency near 1%, rendering a Storage Ring based X-ray FEL oscillator (XFELO) a realistic possibility. In the 3D framework, the TGU effectively mitigates the detrimental effects of large energy spread by spatially dispersing the beam, leading to enhanced gain relative to conventional one-dimensional (1D) models. We establish both analytical and numerical connections between the 1D and 3D descriptions, leveraging GENESIS simulations to map equivalent gain conditions. While 1D resonance is defined in the energy domain, the 3D TGU system shifts the resonance dependence to transverse gradient and dispersion parameters. Once optimized, this framework allows predictive modeling using 1D formulas, which can then be validated through full 3D simulations.

43 PARTICLE ACCELERATORS↗

Electronic and Magnetic Anisotropies in FeSe Family of Iron-Based Superconductors

Most parent compounds of iron-based superconductors (FeSCs) exhibit a tetragonal-to-orthorhombic lattice distortion below T s associated with an electronic nematic phase that breaks the four-fold (C 4 ) rotational symmetry of the underlying lattice, and then forms collinear antiferromagnetic (AF) order below T N (T N ≤ T s ). Optimal superconductivity emerges upon suppression of the nematic and AF phases. FeSe, which also exhibits a nematic phase transition below T s but becomes superconducting in the nematic phase without AF order, provides a unique platform to study the interplay amongst the nematic phase and superconductivity. In this review, we focus on the experiments done on uniaxial pressure detwinned single crystals of FeSe compared to other FeSCs and highlight the importance of understanding the electronic and magnetic anisotropy in elucidating the nature of unconventional superconductivity.

36 MATERIALS SCIENCE↗

Effect of emitters on quantum state transfer in coupled cavity arrays

Over the last decade, conditions for perfect state transfer in quantum spin chains have been discovered and their experimental realizations addressed, as have their extensions to more complex geometries of coupled cavity-emitter arrays. In this paper we further consider such studies and situations in which quantum state transfer can occur with high fidelity, even when the cavity-cavity coupling rates and cavity-emitter interaction rates are comparable. This is accomplished through the development and use of a Monte Carlo approach to the inverse eigenvalue problem, which allows the determination of coupling rates which optimize quantum state transfer fidelity and subsequent time evolution of the polariton wave function through exact diagonalization of the resulting Jaynes-Cummings-Hubbard Hamiltonian. The effect of inhomogeneous emitter locations is also evaluated. Furthermore, our key results include the demonstration that our methodology can be used successfully to establish Hamiltonian parameters for high-fidelity state transfer in more general lattice geometries and excitation number sectors, and also a determination of the effects of fluctuations in those parameters about their optimal values.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Development of Lattice-Mismatched GaInAsP for Radiation Hardness

We develop lattice-mismatched GaInAsP as an alternative alloy to pure As-based alloys currently used in III-V multijunction solar cells. Increasing the alloy phosphorous and indium content while maintaining an optimal bandgap may allow high efficiency multijunction devices with increased radiation hardness. Here, 1.0-eV GaInAsP is developed and implemented into single and multijunction solar cell devices. The lattice-mismatched GaInAsP must be grown strain free, and the subcell thickness must be maintained below the thickness where surface-driven phase separation occurs. As observed in transmission electron microscopy and cathodoluminescence imaging, phase separation strengthens in the GaInAsP layer and leads to interfacial defect formation when the cell thickness is too great. We show single junction 1.0-eV Ga 0.5 In 0.5 As 0.7 P 0.3 with excellent carrier collection and a bandgap-voltage offset of 0.40 V. This material quality approaches that of 1.0-eV Ga 0.7 In 0.3 As used in inverted metamorphic multijunction devices, but has increased phosphorus content and consequently is expected to have a higher radiation resistance. We incorporate the 1.0-eV GaInAsP subcell into a 3-junction inverted metamorphic solar cell to test the performance of the subcell in a multijunction. No additional loss is observed upon integration into a multijunction cell: both the carrier collection and voltage of the GaInAsP subcell are unchanged from single junction devices. While further materials development and radiation testing is still required, these preliminary results indicate that lattice-mismatched GaInAsP can be effectively used in multijunction solar cells to replace radiation-soft materials.

14 SOLAR ENERGY↗

Nb{sub 2}OsB{sub 2}, with a new twofold superstructure of the U{sub 3}Si{sub 2} type: Synthesis, crystal chemistry and chemical bonding

The new ternary metal-rich boride, Nb{sub 2}OsB{sub 2}, was synthesized by arc-melting the elements in a water-cooled copper crucible under an argon atmosphere. The compound was characterized from single-crystal X-ray data and EDX measurements. It crystallizes as a new superstructure (space group P4/mnc, no. 128) of the tetragonal U{sub 3}Si{sub 2}-structure type with lattice parameters a=5.922(1) Å and c=6.879(2) Å. All of the B atoms are involved in B{sub 2} dumbbells with B–B distances of 1.89(4) Å. Structure relaxation using VASP (Vienna ab intio Simulation Package) has confirmed the space group and the lattice parameters. According to electronic structure calculations (TB–LMTO–ASA), the homoatomic B–B interactions are optimized and very strong, but relatively strong heteroatomic Os–B, Nb–B and Nb–Os bonds are also found: These interactions, which together build a three-dimensional network, are mainly responsible for the structural stability of this new phase. The density of state at the Fermi level predicts metallic behavior, as expected, from this metal-rich boride. - Graphical abstract: Nb{sub 2}OsB{sub 2} is, to the best of our knowledge, the first fully characterized phase in the ternary Nb–Os–B system. It crystallizes (space group P4/mnc, 128) with a new twofold superstructure of the U{sub 3}Si{sub 2} structure type (space group P4/mbm, 127), and is therefore the first boride in this structure family crystallizing with a superstructure of the U{sub 3}Si{sub 2} structure type. We show that the distortions leading to this superstructure occurs mainly in the Nb-layer, which tries to accommodate the large osmium atoms. The consequence of this puckering is the building osmium dumbbells instead of chains along [001]. - Highlights: • First compound in the Nb–Os–B system. • New twofold superstructure of U{sub 3}Si{sub 2} structure type. • Puckering of Nb-layer responsible for superstructure occurrence. • Chemical bonding studied by density functional theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Computational design of metamaterials with self contact

Inverse homogenization in combination with contact modeling, topology optimization and shape optimization is used to design metamaterials with optimized macroscopic response. The homogenization assumes length scale separation which allows the non-linear macroscopic behavior to be obtained by analyzing a single unit cell in a lattice structure. Self contact in the unit cell, which is modeled using a third medium contact method, is leveraged to obtain a complex homogenized response. The inverse homogenization problem is initially formulated as a topology optimization problem, where the macroscopic stress–strain behavior is tuned to our liking. However, it is well known that boundary phenomena are difficult to model in topology optimization and that interface modeling is crucial to accurately analyze contact. For that reason, the boundary representation of the topology optimized design is extracted and used as initial design in a subsequent shape optimization. The behaviors of our designs are verified by performing rigorous post-processing analyzes using conforming meshes and conventional contact formulations.

42 ENGINEERING↗

On-lattice kinetic Monte Carlo approaches for modeling molecular anisotropy in resveratrol crystallization

Stilbenes are a class of organic compounds with broad-ranging pharmaceutical and agricultural applications, which are typically isolated and purified through recrystallization. We are motivated by reducing experimental waste and optimizing yield via developing predictive simulations for processing-dependent crystal morphologies. Using resveratrol as a model stilbene system, we have developed an approach for simulating crystallization with molecular resolution using on-lattice kinetic Monte Carlo. In this work, we highlight modifications to the Stochastic Parallel PARticle Kinetic Simulator (SPPARKS) software package, which were essential to this application. Key enhancements include the incorporation of non-orthogonal cell shapes and monomer anisotropy approximations using bound hard spheres. This new SPPARKS application has been applied to resveratrol with attachment energy libraries obtained from density functional theory, resulting in excellent agreement with experimental morphology prediction.

crystallization↗

High-Capacity P2-Type Na x Li 0.25 Mn 0.75 O 2 Cathode Enabled by Anionic Oxygen Redox

Sodium-ion battery technology has attracted significant attention due to its substantial cost advantage and similar operating mechanism to Li-ion batteries. P2-type sodium manganese oxide cathode is one of the most promising candidates, demonstrating both high capacity and good cycling stability. Here, we explore the lattice oxygen activity in layered sodium transition metal oxides. We synthesize a series of sodium lithium manganese oxides, NaxLi 0.25 Mn 0.75 O2 (x = 0.75 – 0.833), to optimize Na content. We further investigate the charge compensation mechanism for the best performing Na 0.75 Li 0.25 Mn 0.75 O 2 over an extensive electrochemical cycling window. The large charge and discharge capacity is enabled by reversible lattice oxygen redox in the high voltage region (≥2.5 V), along with Mn redox at the voltages below 2.5 V. Additionally, we reveal a small amount of oxygen gas evolution, 0.04% of the total oxygen in Na 0.25 Li 0.25 Mn 0.75 O 2 . This initial study will trigger an interest in the lattice oxygen activity in layered sodium metal oxide cathode, therefore, leading to better understanding of its correlation with crystal structure and electrochemical performance.

25 ENERGY STORAGE↗

Calculation of potential flow past non-lifting bodies at angle of attack using axial and surface singularity methods

Two different singularity methods have been utilized to calculate the potential flow past a three dimensional non-lifting body. Two separate FORTRAN computer programs have been developed to implement these theoretical models, which will in the future allow inclusion of the fuselage effect in a pair of existing subcritical wing design computer programs. The first method uses higher order axial singularity distributions to model axisymmetric bodies of revolution in an either axial or inclined uniform potential flow. Use of inset of the singularity line away from the body for blunt noses, and cosine-type element distributions have been applied to obtain the optimal results. Excellent agreement to five significant figures with the exact solution pressure coefficient value has been found for a series of ellipsoids at different angles of attack. Solutions obtained for other axisymmetric bodies compare well with available experimental data. The second method utilizes distributions of singularities on the body surface, in the form of a discrete vortex lattice. This program is capable of modeling arbitrary three dimensional non-lifting bodies. Much effort has been devoted to finding the optimal method of calculating the tangential velocity on the body surface, extending techniques previously developed by other workers.

Shu, J. Y.↗

Influence of Ba Substitutions on Microstructure and Magnetic Properties of La–Ca–Co System Permanent Ferrite

La{sub 0.6}Ca{sub 0.4−x}Ba{sub x}O⋅n/2(Fe{sub 1−y}Co{sub y}){sub 2}O{sub 3}(x = 0, 0.05, 0.1, 0.15 and 0.2) permanent ferrite materials were prepared by ceramic technique. The topography and the structure were characterized by scanning electron microscopy (SEM) and x-ray diffraction (XRD), respectively. The magnetic properties were measured using vibrating sample magnetometer (VSM) and digital magnetometer. Single M-phase and flake-like grains were obtained for samples without Ba substitution(x = 0), and the magnetic properties of the pre-sintering La–Ca–Co ferrite were as follows: B{sub r} = 440 mT, H{sub cb} = 296 kA/m, H{sub cj} = 426 kA/m, (BH){sub max} = 36.6 kJ/m{sup 3} and H{sub k}/H{sub cj} = 0.83. When Ca was substituted by Ba, pre-sintered powder presents single M-phase structure and close three-dimensional size of grains, resulting in an improved rectangle ratio of sintered magnet. The rectangle ratio of sintered magnet reaches a maximum of 0.93 when x = 0.1. By optimizing process parameters, M-type La–Ca–Ba–Co sintered magnet was prepared with B{sub r} = 445 mT, H{sub cb} = 337 kA/m, H{sub cj} = 420 kA/m, (BH){sub max} = 38.6 kJ/m{sup 3} and H{sub k}/H{sub cj} = 0.95.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Homogenizing atomic dynamics by fractional differential equations

In this paper, we propose two ways to construct fractional differential equations (FDE) for approximating atomic chain dynamics. Taking harmonic chain as an example, we add a power function of fractional order to Taylor expansion of the dispersion relation, and determine the parameters by matching two selected wave numbers. This approximate function leads to an FDE after considering both directions for wave propagation. As an alternative, we consider the symbol of the force term, and approximate it by a similar function. It also induces an FDE. Both approaches produce excellent agreement with the harmonic chain dynamics. The accuracy may be improved by optimizing the selected wave numbers, or starting with higher order Taylor expansions. When resolved in the lattice constant, the resulting FDE's faithfully reproduce the lattice dynamics. When resolved in a coarse grid instead, they systematically generate homogenized algorithms. Numerical tests are performed to verify the proposed approaches. Moreover, FDE's are also constructed for diatomic chain and anharmonic lattice, to illustrate the generality of the proposed approaches. - Highlights: • Match the dispersion relation of linear chain by power function of fractional order, added on low order Taylor expansion. • Design FDE by approximating dispersion relation, or the symbol for the force term. • Solve the FDE by algorithm of spectral accuracy. • Obtain faithful and systematical homogenization when resolved at coarser grid. • Applies to general lattices: complex, nonlinear and multidimensional.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A snapshot of high-entropy alloy processing techniques and their effects on resulting mechanical properties

High-entropy alloys (HEAs) exhibit exceptional strength, corrosion resistance, and thermal stability, making them promising candidates for nuclear, aerospace, and other extreme applications. While most prior work has focused on compositional design, manufacturing techniques themselves can alter microstructure and mechanical properties as dramatically as alloy chemistry. This review compiles and compares the effects of processing routes—including arc melting, induction melting, mechanical alloying with spark plasma sintering, and additive manufacturing—on the structure and properties of HEAs. Quantitative comparisons highlight, for example, that SPS-processed alloys can achieve ∼20–45 % higher yield and tensile strength than arc-melted counterparts, while Bridgman solidification produces nearly single-crystal structures with elongation to failure exceeding 80 %. Additive manufacturing routes such as selective laser melting offer fine microstructures but also introduce anisotropy and porosity, leading to yield strengths spanning 100–600 MPa for the same composition. By synthesizing such results, this review provides actionable insight into how processing routes interact with HEA core effects (high entropy, lattice distortion, sluggish diffusion, and cocktail effect) to determine performance, thereby offering a practical guide for optimizing manufacturing strategies.

36 MATERIALS SCIENCE↗

Exploring Oxygen Activity in the High Energy P2-Type Na 0.78 Ni 0.23 Mn 0.69 O 2 Cathode Material for Na-Ion Batteries

Large-scale electric energy storage is fundamental to the use of renewable energy. Recently, research and development efforts on room-temperature sodium-ion batteries (NIBs) have been revitalized, as NIBs are considered promising, low-cost alternatives to the current Li-ion battery technology for large-scale applications. Herein, we introduce a novel layered oxide cathode material, Na 0.78 Ni 0.23 Mn 0.69 O 2 . This new compound provides a high reversible capacity of 138 mAh g -1 and an average potential of 3.25 V vs Na + /Na with a single smooth voltage profile. Its remarkable rate and cycling performances are attributed to the elimination of the P2-O2 phase transition upon cycling to 4.5 V. The first charge process yields an abnormally excess capacity, which has yet to be observed in other P2 layered oxides. Metal K-edge XANES results show that the major charge compensation at the metal site during Na-ion deintercalation is achieved via the oxidation of nickel (Ni 2+ ) ions, whereas, to a large extent, manganese (Mn) ions remain in their Mn 4+ state. Interestingly, electron energy loss spectroscopy (EELS) and soft X-ray absorption spectroscopy (sXAS) results reveal differences in electronic structures in the bulk and at the surface of electrochemically cycled particles. At the surface, transition metal ions (TM ions) are in a lower valence state than in the bulk, and the O K-edge prepeak disappears. On the basis of previous reports on related Li-excess LIB cathodes, it is proposed that part of the charge compensation mechanism during the first cycle takes place at the lattice oxygen site, resulting in a surface to bulk transition metal gradient. We believe that by optimizing and controlling oxygen activity, Na layered oxide materials with higher capacities can be designed.

25 ENERGY STORAGE↗

Perfect narrow-band absorber based on a monolayer of metallodielectric microspheres

We have studied how two-dimensional arrays of metallodielectric core-shell microspheres on a metal substrate can efficiently absorb infrared electromagnetic radiation in a narrow wavelength range under normal incidence. Our simulations indicate that perfect absorption efficiencies can be achieved for resonance wavelengths. The influence of core-shell microspheres geometry and lattice geometry is studied on absorption properties. For wavelength from 1.2 μm to 2.6 μm, an optimal combination of sphere and core radius was obtained to provide perfect absorption which can be wavelength adjusted.

36 MATERIALS SCIENCE↗

Optical study of a spectrum splitting solar concentrator based on a combination of a diffraction grating and a Fresnel lens

This paper presents recent improvements of our new solar concentrator design for space application. The concentrator is based on a combination of a diffraction grating (blazed or lamellar) coupled with a Fresnel lens. Thanks to this diffractive/refractive combination, this optical element splits spatially and spectrally the light and focus approximately respectively visible light and IR light onto electrically independent specific cells. It avoid the use of MJs cells and then also their limitations like current matching and lattice matching conditions, leading theoretically to a more tolerant system. The concept is reminded, with recent optimizations, ideal and more realistic results, and the description of an experimental realization highlighting the feasibility of the concept and the closeness of theoretical and experimental results.

14 SOLAR ENERGY↗