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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
NASA NTRS1982

Dipole-field sums and Lorentz factors for orthorhombic lattices, and implications for polarizable molecules

A method for computing the Lorentz tensor components in single crystals via rapidly convergent sums of Bessels functions is developed using the relationship between dipole-field sums and the tensor components. The Lorentz factors for simple, body-centered, and base-centered orthorhombic lattices are computed using this method, and the derivative Lorentz factors for simple orthorhombic lattices are also determined. Both the Lorentz factors and their derivatives are shown to be very sensitive to a lattice structure. The equivalent of the Clausius-Mossotti relation for general orthorhombic lattices is derived using the Lorentz-factor formalism, and the permanent molecular dipole moment is related to crystal polarization for the case of a ferroelectric of polarizable point dipoles. It is concluded that the polarization enhancement due to self-polarization familiar from classical theory may actually be a reduction in consequences of negative Lorentz factors in one or two lattice directions for noncubic crystals.

Purvis, C. K.↗
DOE OSTI2025

Energy absorption of architectured PrintCast interpenetrating composites in tension

Additively manufactured (AM) metal-metal composites consisting of PrintCasted 316 L austenitic stainless-steel lattice structures infiltrated with A356 casting alloy, have recently been developed for use in high energy absorption systems with potential applications ranging from static load bearing to dynamic blast containment structures. This system has a unique mechanical behavior as the volume fraction of lattice increases showing a transition from localized to de-localized failure and dramatic increase in energy absorption capability. In this work, PrintCast A356/316 L composite tensile specimens were produced with lattice volume fractions ranging from 20 % to 50 % to capture the range of this behavior. Finite element simulations support neutron diffraction measurements of stress state. Results illustrate that in tension, the reinforcement material is in tension while the matrix support material is in compression, information offering significant insight into the transition to de-localized failure. Moreover, the simulation results provide further insight into how interfacial bonding (or lack of bonding) affects the energy absorption capabilities of the PrintCast composites.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Designing Quaternary and Quinary Refractory-Based High-Entropy Alloys: Statistical Analysis of Their Lattice Distortion, Mechanical, and Thermal Properties

The rapid evolution in materials science has resulted in a significant interest in high-entropy alloys (HEAs) for their unique properties. This study focuses on understanding both quaternary and quinary body-centered cubic (BCC) of 12 refractory-based HEAs, and on analysis of their electronic structures, lattice distortions, mechanical, and thermal properties. A comprehensive assessment is undertaken by means of density functional theory (DFT)-based first principles calculations. It is well known that multiple constituents lead to notable lattice distortions, especially in quinary HEAs. This distortion, in turn, has significant implications on the electronic structure that ultimately affect mechanical and thermal behaviors of these alloys such as ductility, lattice thermal conductivity, and toughness. Our in-depth analysis of their electronic structures revealed the role of valence electron concentration and its correlation with bond order and mechanical properties. Local lattice distortion (LD) was investigated for these 12 HEA models. M1 (WTiVZrHf), M7 (TiZrHfW), and M12 (TiZrHfVNb) have the highest LD whereas the models M3 (MoTaTiV), M5 (WTaCrV), M6 (MoNbTaW), and M9 (NbTaTiV) have the less LD. Furthermore, we investigated the thermal properties focusing on Debye temperature (ΘD), thermal conductivity (κ), Grüneisen parameter (γα), and dominant phonon wavelength (λdom). The NbTaTiV(M9) and TiVNbHf(M10) models have significantly reduced lattice thermal conductivities (κL). This reduction is due to the mass increase and strain fluctuations, which in turn signify lattice distortion. The findings not only provide an understanding of these promising materials but also offer guidance for the design of next-generation HEAs with properties tailored for potential specific applications.

Materials Science↗
DOE OSTI2026

Mechanistic Insights into Defect-Mediated Crystallization Revealed by Lattice Strain Evolution

Structural defects and lattice strain are intrinsic to many crystalline materials, yet their roles in controlling chemical reaction mechanisms and directing crystallization pathways remain poorly understood. Here, in this study, we revealed the three-dimensional evolution of strain and dislocation defects at the nanoscale during the growth of heterogeneously nucleated barite (BaSO 4 ) and calcite (CaCO 3 ) crystals by using coherent X-ray scattering, electron microscopy, and molecular simulations. Unlike barite, which formed with minimal internal strain, calcite developed dislocation defects and exhibited spatially varying strain that increased during growth. During growth in Sr-rich solutions, calcite likely incorporates Sr 2+ into the defects, which further modulates the local lattice structure and increases both the compressive and tensile strain. These findings suggest that calcite crystallization was likely dominated by attachment of precursor phases, which gave rise to defect-enriched domain structures not predicted by classical growth models. By linking defect formation to ion incorporation and growth dynamics, this work provides fundamental insight into how lattice-level strain heterogeneity governs the chemical reactivity of ionic crystals.

Bragg coherent diffractive imaging↗
DOE OSTI2021

X-ray absorption spectroscopy of trivalent Eu, Gd, Tb, and Dy chlorides and oxychlorides

Growing interest in next generation molten salt nuclear reactors necessitates a fundamental understanding of the chemical and physico-chemical properties of fission products, including elements of the lanthanide series. In this study, we probed coordination environment of Eu, Gd, Tb, and Dy in their chloride salts with both laboratory and synchrotron scale X-ray absorption spectroscopy (XAS). Here the aerobic melting was carried out with LnCl 3 ·nH 2 O, where Ln is Eu, Gd, Tb, and Dy, and yielded predominant formation of oxychlorides (LnOCl), that was confirmed by extended X-ray absorption fine structure (EXAFS) analysis and X-ray diffraction (XRD). Density functional theory (DFT) and time-dependent density functional theory (TDDFT) computations were performed to obtain ground state structures, lattice parameters, and to simulate L 3 -edge XANES (X-ray absorption near edge structure) spectra of the LnCl 3 ·nH 2 O and LnOCl. A blue shift, initially predicted by our calculations, was also observed for the experimental Ln L 3 -edge XANES spectra of the hydrated trichlorides vs oxychlorides, highlighting the power of combining the predictive ability of theory with experiment to elucidate the properties of the compounds of interest. The blue shift is indicative of structural stabilization of LnCl 3 ·nH 2 O due to higher symmetry compared with LnOCl. To the best of knowledge, this is a first study providing the framework for fundamental insights into the structure of Ln trichlorides and oxychlorides in support of future characterization of lanthanides in the molten salt environment.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Neural network kinetics for exploring diffusion multiplicity and chemical ordering in compositionally complex materials

Diffusion involving atom transport from one location to another governs many important processes and behaviors such as precipitation and phase nucleation. The inherent chemical complexity in compositionally complex materials poses challenges for modeling atomic diffusion and the resulting formation of chemically ordered structures. Here, we introduce a neural network kinetics (NNK) scheme that predicts and simulates diffusion-induced chemical and structural evolution in complex concentrated chemical environments. The framework is grounded on efficient on-lattice structure and chemistry representation combined with artificial neural networks, enabling precise prediction of all path-dependent migration barriers and individual atom jumps. To demonstrate the method, we study the temperature-dependent local chemical ordering in a refractory NbMoTa alloy and reveal a critical temperature at which the B2 order reaches a maximum. The atomic jump randomness map exhibits the highest diffusion heterogeneity (multiplicity) in the vicinity of this characteristic temperature, which is closely related to chemical ordering and B2 structure formation. The scalable NNK framework provides a promising new avenue to exploring diffusion-related properties in the vast compositional space within which extraordinary properties are hidden.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Strain engineering of the charge and spin-orbital interactions in Sr2IrO4

In the high spin–orbit-coupled Sr 2 IrO 4 , the high sensitivity of the ground state to the details of the local lattice structure shows a large potential for the manipulation of the functional properties by inducing local lattice distortions. We use epitaxial strain to modify the Ir–O bond geometry in Sr 2 IrO 4 and perform momentum-dependent resonant inelastic X-ray scattering (RIXS) at the metal and at the ligand sites to unveil the response of the low-energy elementary excitations. Furthermore, we observe that the pseudospin-wave dispersion for tensile-strained Sr 2 IrO 4 films displays large softening along the [h,0] direction, while along the [h,h] direction it shows hardening. This evolution reveals a renormalization of the magnetic interactions caused by a strain-driven cross-over from anisotropic to isotropic interactions between the magnetic moments. Moreover, we detect dispersive electron–hole pair excitations which shift to lower (higher) energies upon compressive (tensile) strain, manifesting a reduction (increase) in the size of the charge gap. This behavior shows an intimate coupling between charge excitations and lattice distortions in Sr 2 IrO 4 , originating from the modified hopping elements between the t 2g orbitals. Our work highlights the central role played by the lattice degrees of freedom in determining both the pseudospin and charge excitations of Sr 2 IrO 4 and provides valuable information toward the control of the ground state of complex oxides in the presence of high spin–orbit coupling.

36 MATERIALS SCIENCE↗
NASA NTRS1986

Latch for Telescoping Structures

Latch for three-member telescoping column developed for deployment of antenna 122 meters in diameter. Deployable column along axis of antenna open lattice structure with three longerons as principal loadbearing members. Column divided into telescoping sections that deploy, one section at time. Latch automatically locks sections into position during deployment and unlocks them when antenna restowed. Latch is four-bar linkage using over-center principle for locking, with Belleville spring washers to absorb deflections.

Ahl, Elvin L., Jr.↗
DOE OSTI2024

Synergistic role of Sn-doping on the thermal and electrical properties of sinnerite Cu 6 As 4 S 9

Sinnerite Cu 6 As 4 S 9 has been identified as a promising material for optoelectronic applications, with potential for other energy-related applications; however, knowledge of the electrical and thermal properties as well as the mechanisms underlying transport in sinnerite is lacking. Here, we present an investigation of the synthesis, structural, thermal and electrical transport properties of stoichiometric and Sn-doped Cu 6 As 4 S 9 . Sinnerite has a triclinic lattice structure, with highly distorted local atomic coordination environments that, in part, results in its complex structure and bonding. Our results and analyses indicate As 4s 2 lone pair-induced distortions and strong lattice anharmonicity that leads to a relatively short phonon mean free path, resulting in intrinsically very low thermal conductivity. The electrical resistivity for both compositions, Cu 6 As 4-x Sn x S 9 (x = 0, 0.2), are relatively high and varies little with temperature, typical of degenerate semiconductors. An increase in mobility and electrical conductivity was obtained by Sn doping in Cu 6 As 3.8 Sn 0.2 S 9 . This work demonstrates an effective route to synthesize bulk sinnerite as well as advances the knowledge of the properties of sinnerite, as this and other ternary chalcogenides continue to be of interest for potential technologically significant applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

First-Principles Studies on Sc 2 RuZ (Z = Si, Ge, Sn) Inverse Heusler Alloys: Structural, Electronic, and Transport Properties

The continuous demand for efficient, nontoxic, and thermally stable materials for room-temperature energy conversion motivates the exploration of novel thermoelectric systems beyond the traditional magnetic Heusler alloys. While full and half-Heusler compounds, especially Co-, Ni-, and Mn-based systems, have demonstrated promising thermoelectric properties, their typically high operating temperatures and magnetic complexities limit their applicability in ambient thermal management. In this context, we investigate whether Sc-based inverse Heusler alloys can offer a viable nonmagnetic alternative with competitive thermoelectric performance. In this work, we perform a systematic first-principles study of the inverse Heusler compounds Sc 2 RuZ (Z = Si, Ge, Sn), focusing on their structural, electronic, mechanical, and thermodynamic-thermoelectric properties. Density Functional Theory (DFT) was employed to compute optimized lattice structures and band dispersion, while dynamical stability was assessed via phonon calculations. Thermoelectric transport coefficients, including Seebeck coefficient, electrical conductivity, and thermal conductivity, were estimated using the semiclassical Boltzmann transport theory within the constant relaxation time approximation. Our results show that all Sc 2 RuZ compounds are thermodynamically stable semiconductors with indirect band gaps of 0.12–0.16 eV and exhibit high elastic moduli, especially Sc 2 RuSn, which demonstrates superior stiffness and incompressibility. Importantly, all compounds display promising room-temperature thermoelectric characteristics, including high Seebeck coefficients and power factors. These findings reveal that Sc 2 RuZ alloys represent a rare class of stable, nonmagnetic inverse Heusler semiconductors with intrinsic thermoelectric potential at room temperature, unlike many existing Heusler systems optimized for spintronics or high-temperature operation. This work expands the known design space for Heusler-based thermoelectrics and offers a theoretical basis for experimental realization of efficient, low-temperature, nonmagnetic thermoelectric materials.

alloys↗
DOE OSTI2026

Limitations of probing field-induced response with STM

The kagome superconductors AV 3 Sb 5 (where A = K, Cs, Rb) exhibit intertwined density waves, unconventional superconductivity and time-reversal symmetry breaking without spin magnetism, with scanning tunnelling microscopy (STM) studies reporting, albeit not universally, magnetic-field-dependent changes in the apparent chirality of the 2 × 2 charge density wave (CDW). Related to this, Xing et al. investigated the effects of magnetic and electric fields on the 2 × 2 CDW state and the lattice structure of kagome superconductor RbV3Sb5, reporting a field-induced ~1% change in the in-plane lattice constants, concomitant with the CDW intensity modification, controlled by the field direction. Here we demonstrate how the apparent magnetic field induced lattice and CDW intensity change can be explained as a consequence of two independent experimental artifacts: a reconfiguration of atoms at the STM tip apex that alters the amplitudes of CDW modulations, and piezo creep, hysteresis and thermal drift, which artificially distort STM topographs. Here, we argue that the reported piezomagnetism could be attributed to experimental artifacts rather than an intrinsic magnetic-field-induced change of the sample.

Candelora, Christopher [Boston College, Chestnut H↗
NASA NTRS1995

Structural, dynamical and electronic properties of CaCuO2

The scalar relativistic version of an accurate first principles full potential self-consistent linearized muffin tin orbital (LMTO) method has been employed for describing the physical properties of the parent system of the high-T(sub c) oxide superconductors, i.e., CaCuO2. The presently employed modified version of the LMTO method is quite fast and goes beyond the usual LMTO ASA method in the sense that it permits a completely general shape of the potential and the charge density. Also, in contrast to LMTO ASA, the present method is also capable of treating distorted lattice structures accurately. The calculated values of the lattice parameters of pure CaCuO2 lie within 3% of the experimentally measured values for the Sr-doped system Ca(0.86)Sr(0.14)CuO(2). The computed electronic structures and the density of states is quite similar to those of the other oxide superconductors, except of their three- dimensional character because of the presence of strong coupling between the closely spaced CuO2 layers. The van Hove singularity peak appears slightly below the Fermi level and a small concentration of oxygenation /or/ substitutional doping may pin it at the Fermi level. The calculated frequencies for some symmetric frozen phonons for undoped CaCuO2 are quite near to the measured data for the Sr-doped CaCuO2.

Agrawal, Bal K.↗
DOE OSTI2020

Optical imprinting of superlattices in two-dimensional materials

We propose a novel optical method to imprint superlattice structures in two-dimensional electronic systems. By changing the shape of the optical field, we synthesize various lattice structures with different spatial symmetry, periodicity, and strength. We find that the wide optical tunability allows one to tune different properties of the effective band structure, including Chern number, energy bandwidths, and band gaps. We consider the high-frequency regime where the electronic system can remain in the quasi-equilibrium phase for an extended amount of time. The spatiotemporal reconfigurablity of our approach opens up new possibilities to control light-matter interaction to generate novel electronic states and optoelectronic devices.

36 MATERIALS SCIENCE↗
NASA NTRS1985

Adaptive control of large space structures using recursive lattice filters

The use of recursive lattice filters for identification and adaptive control of large space structures is studied. Lattice filters were used to identify the structural dynamics model of the flexible structures. This identification model is then used for adaptive control. Before the identified model and control laws are integrated, the identified model is passed through a series of validation procedures and only when the model passes these validation procedures is control engaged. This type of validation scheme prevents instability when the overall loop is closed. Another important area of research, namely that of robust controller synthesis, was investigated using frequency domain multivariable controller synthesis methods. The method uses the Linear Quadratic Guassian/Loop Transfer Recovery (LQG/LTR) approach to ensure stability against unmodeled higher frequency modes and achieves the desired performance.

Sundararajan, N.↗
DOE OSTI2022

Spin dynamics in permalloy nano-ellipses for honeycomb and square lattices

We report experimental and theoretical studies of spin dynamics in lattice structures of permalloy (Ni 80 Fe 20 ) nano-ellipses, with four different types of networks including honeycomb and square lattices. The lattices are patterned at the center line of the co-planar wave guide and consist of non-contacting or contacting ellipses. Micromagnetic simulations show excellent agreement with the broadband ferromagnetic resonance (FMR) experimental results. We find the existence of a spin-wave mode localized in the vertex region of the contacting nano-ellipse network. Our finding has important implications when designing an artificial spin ice (ASI) network for functional magnonics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Shape-Shifting Peptide Nanomaterials: Surface Asymmetry Enables pH-Dependent Formation and Interconversion of Collagen Tubes and Sheets

The fabrication of dynamic, transformable biomaterials that respond to environmental cues represents a significant step forward in the development of synthetic materials that rival their highly functional, natural counterparts. In this work, we describe the design and synthesis of crystalline supramolecular architectures from charge-complementary heteromeric pairs of collagen-mimetic peptides (CMPs). Under appropriate conditions, CMP pairs spontaneously assemble into either 1D ultraporous (pore diameter >100 nm) tubes or 2D bilayer nanosheets due to the structural asymmetry that arises from heteromeric self-association. Crystalline collagen tubes represent a heretofore unobserved morphology of this common biomaterial. In-depth structural characterization from a suite of biophysical methods, including TEM, AFM, high-resolution cryo-EM, and SAXS/WAXS measurements, reveals that the sheet and tube assemblies possess a similar underlying lattice structure. The experimental evidence suggests that the tubular structures are a consequence of the self-scrolling of incipient 2D layers of collagen triple helices and that the scrolling direction determines the formation of two distinct structural isoforms. Furthermore, we show that nanosheets and tubes can spontaneously interconvert through manipulation of the assembly pH and systematic adjustment of the CMP sequence. Altogether, we establish initial guidelines for the construction of dynamically responsive 1D and 2D assemblies that undergo a structurally programmed morphological transition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Second‐order‐transition like characteristic contributes to strain temperature stability in (K, Na)NbO 3 ‐based materials

Abstract High strain and good temperature stability are contradictory properties in (K, Na)NbO 3 (KNN)‐based materials. Herein, good temperature stability with high strain is obtained in a multiphase coexistent [ie, orthorhombic‐tetragonal (O‐T) and rhombohedral‐orthorhombic‐tetragonal (R‐O‐T)] KNN. A second‐order transition‐like characteristic should contribute to the temperature stability, in which an intrinsic lattice structure forms a bridge between them. The observed second‐order transition‐like characteristic is due to the reduced discrepancy among different lattice symmetries and a broadened temperature region for the phase transition. These integrated factors can slow the latent heat in a first‐order transition and extend it over a wide temperature region, thereby exhibiting second‐order transition‐like behavior. Correspondingly, the abrupt increase in strain near the phase transition temperature significantly slows. In addition, the appearance of pure tetragonal symmetry ( P 4 mm ) is deferred to a much higher temperature than T O‐T , in which the strain will inevitably decrease. As a result, good temperature stability with a high strain response can be realized in multiphase coexistent KNN materials, including d 33 *=448 pm/V, ‐27.5%≤fluctuation≤4.2% for O‐T, and d 33 *=446 pm/V, ‐17.5%≤fluctuation≤7.6% for R‐O‐T, over the whole temperature range 25 °C‐190 °C.

Liu, Gang↗