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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

Chemical Reactivity Through Adaptive Quantum Mechanics/Many-Body Representations: Theoretical Development, Software Implementation, and Applications (Final Report)

The main objective of this research project was the development and application of a new theoretical/computational framework to model chemical transformations and electronic excitations in fluid mixtures across different phases. Our theoretical/computational framework combines our data-driven many-body (DD-MB) potentials representing molecular interactions with adaptive schemes for modeling chemical reactions in solution. The combination of these two components resulted in an adaptive quantum mechanics/many-body (adQM/MB) method that largely suppresses discontinuities between QM and MM regions, which affect existing QM/MM methods, and thus provides an accurate representation of both quantum mechanical and environmental effects through a rigorous description of mutual polarization between QM and MM regions. The implementation of our DD-MB potentials and adQM/MB method in popular software enabled computer simulations of solvation phenomena, reactive processes, and electronic excitations in fluid mixtures with chemical and spectroscopic accuracy, representing a major step toward realistic computer simulations of a wide range of molecular systems relevant to the DOE mission.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Useful operator in plasma kinetic theory.

Operator used in derivation of plasma kinetic equation, expressing integral of pair correlation function for stable and unstable cases via Fourier transform

PLASMA DYNAMICS↗

Experimental image alignment system

A microcomputer-based instrument for image alignment with respect to a reference image is described which uses the DEFT sensor (Direct Electronic Fourier Transform) for image sensing and preprocessing. The instrument alignment algorithm which uses the two-dimensional Fourier transform as input is also described. It generates signals used to steer the stage carrying the test image into the correct orientation. This algorithm has computational advantages over algorithms which use image intensity data as input and is suitable for a microcomputer-based instrument since the two-dimensional Fourier transform is provided by the DEFT sensor.

Moyer, A. L.↗

Track damage and erosion of insulators by ion-induced electronic processes

Track damage and the associated ejection of atoms and molecules from insulators, which occur as a result of ion-induced electronic excitation, are of interest both in their own right and because of the mechanisms through which the energy in the excited electrons is transformed into atomic motion. In this paper an overview is given of the phenomena that are observed. We show that there is a remarkable similarity between the damage profile along the ion's track in the solid and the yield of ejected atoms at the energy that corresponds to each point on the track. It is also seen that the density of extended defects (or, correspondingly, the ejected particle yield) appears to have a 'universal' form that is weakly dependent on the type of material. In the model presented this is a consequence of the inner-shell ionization of light elements in the solid by the incident ion; the resulting Auger decay produces an intense ionization spike that locally triggers the track formation/erosion process. This model allows the estimation of erosion yields/damage profiles for different ions and materials.

Tombrello, T. A.↗

Low-rank factorization of electron integral tensors and its application in electronic structure theory

In this letter, we introduce the reverse Cuthill-McKee (RCM) algorithm, which is often used for the bandwidth reduction of sparse tensors, to transform the two-electron integral tensors to their block diagonal forms. By further applying the pivoted Cholesky decomposition (CD) on each of the diagonal blocks, we are able to represent the high-dimensional two-electron integral tensors in terms of permutation matrices and low-rank Cholesky vectors. This representation facilitates the low-rank factorization of the high-dimensional tensor contractions that are usually encountered in post-Hartree-Fock calculations. In this letter, we discuss the second-order Møller-Plesset (MP2) method and linear coupled- cluster model with doubles (L-CCD) as two simple examples to demonstrate the efficiency of the RCM-CD technique in representing two-electron integrals in a compact form.

electronic structure theory↗

Atomically Defined Edge-Doping of Graphene Nanoribbons for Mesoscale Electronics

The outstanding transformative potential of graphene, an infinite two-dimensional sheet of carbon atoms tightly packed into a honeycomb lattice, has been recognized mostly due to its exceptionally high electric conductivity, thermal conductivity, and tensile strength. These undeniably very desirable properties, however, represent only a very small facet of the true potential of all-sp2 carbon materials and its promise to revolutionize the field of molecular electronics. Graphene's most unusual characteristics emerge when the infinite macroscopic sheet is scaled down to nanometer dimensions. The exploration, realization, and implementation of these truly exotic magnetic and electronic properties rely on the development of innovative synthetic strategies that provide atomically precise control over the self-assembly of mesoscale objects. While traditional device architectures based on inorganic semiconductors have been fabricated using a top-down approach, we pursued a diametrically opposite strategy. Our design of a new generation of high-performance electronic materials relies on a modular bottom-up strategy. This highly multidisciplinary research program has been rooted in the synthesis of functional organic materials with precisely defined properties, their controlled assembly into hierarchical structures, and the evaluation of their performance at the molecular and the macroscopic scale. A part of this research program we have developed the chemical tools required to synthesize and to fine-tune the physical properties of graphene nanoribbons (GNR) with atomic precision. We further demonstrated that the innovative techniques and the expanded knowledge can be used to rationally tailor desired physical properties and function into nanometer-scale carbon-based electronic devices; e.g. transistors as logic gates in computing, data storage media based on electrically gated spin valves, or molecular amplifiers, all functionally integrated in atomically defined GNRs. We demonstrated the design and experimental realization of a rationally engineered graphene nanoribbon superlattice that hosts a 1D array of symmetry-protected topological states. We developed a hierarchical bottom-up fabrication strategy for graphene nanoribbons that preferentially exhibit a single heterojunction interface rather than a random statistical sequence of junctions along the ribbon. We reported the bottom-up synthesis of a series of atomically precise graphene nanoribbons featuring trigonal planar heteroatom dopants (nitrogen, oxygen, and sulfur) along the edges that induce a narrowing of the intrinsic band gap by ~0.2–0.3 eV per dopant atom. We reported the bottom-up synthesis of a graphene nanoribbon heterostructure featuring a highly tunable porphyrin quantum dot embedded at the center of a solution processable graphene nanoribbon. We reported a new technique for fabricating bottom-up graphene nanoribbon heterojunctions through a late-stage chemical transformation that results in atomically sharp heterojunction structures from a single precursor. We demonstrated the intrinsic performance enhancement of a composite material comprised of gold nanoparticles (AuNPs) embedded in a bottom-up synthesized graphene nanoribbon matrix for the electrocatalytic reduction of CO 2 . We developed a scalable, solution-based approach toward the synthesis of an exotic class of polycyclic aromatic hydrocarbons that exhibit unusual electronic and magnetic properties in the ground state. We reported the bottom-up synthesis and characterization of atomically-defined graphene nanoribbons featuring a regioregular pattern of group III dopant atoms (boron) along the backbone of the ribbon.

36 MATERIALS SCIENCE↗

Relationships Between the Phase Transformation Kinetics, Texture Evolution, and Microstructure Development in a 304L Stainless Steel Under Biaxial Loading Conditions: Synchrotron X-ray and Electron Backscatter Diffraction Studies

The relationships between the martensitic phase transformation kinetics, texture evolution, and the microstructure development in the parent austenite phase were studied for a 304L stainless steel that exhibits the transformation-induced plasticity effect under biaxial loading conditions at ambient temperature. The applied loading paths included: pure torsion, simultaneous biaxial torsion/tension, simultaneous biaxial torsion/compression, and stepwise loading of tension followed by torsion (i.e., first loading by uniaxial tension and then by pure torsion in sequence). Synchrotron X-ray and electron backscatter diffraction techniques were used to measure the evolution of the phase fractions, textures, and microstructures as a function of the applied strains. The influence of loading character and path on the changes in martensitic phase transformation kinetics is discussed in the context of (1) texture-transformation relationship and the preferred transformation of grains belonging to certain texture components over the others, (2) effects of axial strains on shear band evolutions, and (3) volume changes associated with martensitic transformation.

Complex Loading↗

On the pseudospin description of the electron Bloch bands

We study the transformation properties of the electron states in crystals with spin–orbit coupling, focusing primarily on the limitations of the frequently used pseudospin-1∕2 description of twofold degenerate Bloch bands. Using the language of corepresentations of magnetic point groups, we construct the Bloch bases across the Brillouin zone in a way which is consistent with all symmetry requirements. This construction is applied to derive the effective spin–orbit Hamiltonians in noncentrosymmetric crystals, known as the generalized Rashba models, in both single-band and multiband cases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A numerical method based on the Fourier-Fourier transform approach for modeling 1-D electron plasma evolution

A numerical method is presented for studying one-dimensional electron plasma evolution under typical interplanetary conditions. The method applies the Fourier-Fourier transform approach to a plasma model that is a generalization of the electrostatic Vlasov-Poisson system of equations. Conservation laws that are modified to include the plasma model generalization and also the boundary effects of nonperiodic solutions are given. A new conservation law for entropy in the transformed space is then introduced. These conservation laws are used to verify the numerical solutions. A discretization error analysis is presented. Two numerical instabilities and the methods used for their suppression are treated. It is shown that in interplanetary plasma conditions, the bump-on-tail instability produces significant excitation of plasma oscillations at the Bohm-Gross frequency and its second harmonic. An explanation of the second harmonic excitation is given in terms of wave-wave coupling during the growth phase of the instability.

Klimas, A. J.↗

Phase Transformation Mechanism of Amorphous Calcium Phosphate to Hydroxyapatite Investigated by Liquid-Cell Transmission Electron Microscopy

Crystallization via phase transformation of a metastable precursor is a ubiquitous and effective strategy used by living systems to direct the growth of crystalline nanomaterials with remarkable functional properties. However, determining the exact process by which transformation occurs at the nanoscale is a difficult challenge. In this work, the recrystallization process of amorphous calcium phosphate (ACP) to hydroxyapatite (HAP) is explored by liquid-cell transmission electron microscopy. The effect of confinement in the liquid-cell is found to increase the size of ACP nanoparticles. In the presence of Mg 2+ , these large ACP nanoparticles transform to HAP by first dissolving from the interior to create a hollow structure, after which HAP forms preferentially on the surface and then subsequently in the bulk solution. We propose that the preferential dissolution within ACP particles is due to a change in the structure and/or chemistry of the ACP surface, likely associated with dehydration before crystallization of HAP. These results imply an important role of the confined environment of the liquid-cell in regulating the size of ACP particles, which then affects the surface structure and the detailed dissolution–recrystallization pathway. Moreover, we stress the key role of Mg 2+ in controlling HAP formation by stabilizing ACP via reduction in ACP solubility. This work provides a better understanding of the roles of additives and confinement during the phase transformation of ACP to HAP through dissolution and recrystallization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

CoSn-type NiIn1–xSbx (0 ≤ x ≤ 0.17): Site-Selective Substitution, Electronic Structure, Chemical Bonding, and Structural Transformation

CoSn-type intermetallic compounds have emerged as a model platform for Kagome-derived flat-band physics, where subtle chemical perturbations can strongly influence electronic structure and phase stability. Here, we present a combined experimental and theoretical study of Sb-substitution in CoSn-type NiIn1–xSbx (0 ≤ x ≤ 0.17) to elucidate the interplay between site selectivity, solubility limit, chemical bonding, and electronic structure. Rietveld refinements on Neutron powder diffraction data confirmed the selective Sb-substitution at the electron-rich In2 (2d) site forming the honeycomb substructure, while the In1 (1a) site within the Kagome layer remains exclusively occupied by In. Density functional theory (DFT) calculations revealed that pristine CoSn-type NiIn hosts Ni 3d-dominated flat bands near the Fermi level (EF), originating from the Kagome-like Ni substructure. Partial replacement of In by Sb within the honeycomb layer alters these flat-band features below EF, reducing the density of states and suppressing the flat-band topology near the Fermi level. Orbital-resolved electronic structure and chemical-bonding analyses show that Sb-substitution enhances Ni-p-block (In/Sb) covalency and optimizes charge compensation, stabilizing the CoSn-type structure up to the solubility limit x ≈ 0.17. Beyond the limit, the higher-Sb compositions show satellite reflections consistent with an incommensurately modulated phase. These results establish a link between site-selective chemical substitution, bonding optimization, and flat-band electronic structure evolution, providing fundamental insights into how chemical substitution influences the electronic properties of Kagome-based intermetallic compounds.

Roy, Nilanjan [National Institute of Technology Si↗

Low-energy electron scattering from CO. 2: Ab-initio study using the frame-transformation theory

The Wigner-Eisenbud R matrix method has been combined with the frame transformation theory to study electron scattering from molecular systems. The R matrix, calculated at the boundary point of the molecular core radius, has been transformed to the space frame in order to continue the solution of the scattering equations in the outer region where rotational motion of the nuclei is taken into account. This procedure has been applied to a model calculation of thermal energy electron scattering from CO.

Chandra, N.↗

The Development of Eco-Friendly Dye Microcapsules for Wool Fabric Dyeing Application

There is an urgent need to reduce the environmental impacts of wool fabrics dyeing process while maintain its dyeing effects. Microcapsule technology is a potential option which could be used to move towards cleaner production process and to cope with ever-increasing demands for wool fiber dyeing efficiency. Reactive dyestuff microcapsules were prepared via reverse-phase evaporation methods and then auxiliary-free dye microcapsules were used to dye the wool fabrics. Transmission electron microscope images and fourier transform infrared showed that dye microcapsules possessed a spherical core–shell structure with a diameter of about 500 ± 5 nm. The processing factors were analyzed and optimized by using response surface methodology to improve the encapsulation rate. Higher fixation rate (80.13% vs. 72.03%) of dyed wool fabric, while lower absorbance of dyestuff (0.071 vs. 0.96), chemical oxygen demand (COD, 190 mg/L vs. 1395 mg/L) and biological oxygen demand (BOD{sub 5}, 83.5 mg/L vs. 649.3 mg/L) of residual wastewater were observed by using microcapsule dyeing, compared with conventional dyeing process. In addition, the results also demonstrated that the filtrated wastewater of microcapsule dyeing can be recycled as dyebath to replace distill water. Thus, we innovatively produced a novel dye microcapsule for wool fabric dyeing application, advancing greatly in reducing the discharge of contaminants to environment, but also in economizing water and energy resources.

36 MATERIALS SCIENCE↗

Sculpting Nanoscale Functional Channels in Complex Oxides Using Energetic Ions and Electrons

The formation of metastable phases has attracted significant attention because of their unique properties and potential functionalities. In the present study, we demonstrate the phase conversion of energetic-ion-induced amorphous nanochannels/tracks into a metastable defect fluorite in A 2 B 2 O 7 structured complex oxides by electron irradiation. Through in situ electron irradiation experiments in a scanning transmission electron microscope, we observe electron-induced epitaxial crystallization of the amorphous nanochannels in Yb 2 Ti 2 O 7 into the defect fluorite. This energetic-electron-induced phase transformation is attributed to the coupled effect of ionization-induced electronic excitations and local heating, along with subthreshold elastic energy transfers. We also show the role of ionic radii of A-site cations (A = Yb, Gd, and Sm) and B-site cations (Ti and Zr) in facilitating the electron-beam-induced crystallization of the amorphous phase to the defect-fluorite structure. The formation of the defect-fluorite structure is eased by the decrease in the difference between ionic radii of A- and B-site cations in the lattice. Molecular dynamics simulations of thermal annealing of the amorphous phase nanochannels in A 2 B 2 O 7 draw parallels to the electron-irradiation-induced crystallization and confirm the role of ionic radii in lowering the barrier for crystallization. Furthermore, these results suggest that employing guided electron irradiation with atomic precision is a useful technique for selected area phase formation in nanoscale printed devices.

36 MATERIALS SCIENCE↗

Temperature Coefficient of Movement of the Resonance Level of Iron in Pb{sub 1 – x} {sub – y}Sn{sub x}Fe{sub y}Te Alloys

The phase and elemental composition and the temperature dependences of the resistivity and Hall coefficient (temperature range 4.2 K ≤ T ≤ 300 K, magnetic fields B ≤ 0.07 T) are studied in Pb{sub 1 – x– y}Sn{sub x}Fe{sub y}Te alloys with varying matrix composition and iron-impurity concentration along single-crystal ingots synthesized by the Bridgman–Stockbarger method. The distributions of tin and iron along ingots are obtained. Anomalous temperature dependences of the Hall coefficient related to the Fermi-level pinning by the resonance level of iron located in the valence band of the alloys are found. The experimental results are analyzed within the model of transformation of the electronic structure, involving iron level movement with respect to the top of the valence band with increasing tin concentration and temperature. The temperature coefficient of the iron level movement with respect to the midgap is determined. Possible diagrams of transformation of the electronic structure with increasing temperature in alloys with the normal spectrum (0.06 ≤ x ≤ 0.35) are proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A spherical harmonic transform approach to the indexing of electron back-scattered diffraction patterns

A new approach is proposed for the indexing of electron back-scattered diffraction (EBSD) patterns. The algorithm employs a spherical master EBSD pattern and computes its cross-correlation with a back-projected experimental pattern using the spherical harmonic transform (SHT). This approach is significantly faster than the recent dictionary indexing algorithm, but shares the latter’s robustness against noise. The underlying theory is presented, followed by example applications, one on a series of Ni EBSD data sets recorded with decreasing signal-to-noise ratio, the other on a large shot-peened Al data set. The dependence of indexing speed and memory usage on the SHT bandwidth is explored. The speed gains of the new algorithm are achieved by executing real-valued Fast Fourier Transforms, explicitly incorporating crystallographic symmetry in the cross-correlation computation, and using efficient loop ordering to improve the caching behavior. The algorithm produces a cross-correlation array in the zyz Euler space; an orientation refinement procedure is proposed based on analytical derivatives of the Wigner d functions. As a result, the new approach can be applied to any diffraction modality for which the scattered intensity can be represented on a spherical surface.

36 MATERIALS SCIENCE↗