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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Structural study of growth, orientation and defects characteristics in the functional microelectromechanical system material aluminium nitride

The real structure and morphology of piezoelectric aluminum nitride (AlN) thin films as essential components of magnetoelectric sensors are investigated via advanced transmission electron microscopy methods. State of the art electron diffraction techniques, including precession electron diffraction and automated crystal orientation mapping (ACOM), indicate a columnar growth of the AlN grains optimized for piezoelectric application with a (0 0 0 1) texture. Comparing ACOM with piezoresponse force microscopy measurements, a visual correlation of the structure and the piezoelectric properties is enabled. With a quantitative analysis of the ACOM measurements, a statistical evaluation of grain rotations is performed, indicating the presence of coincidence site lattices with Σ7, Σ13a, Σ13b, Σ25. Using a geometric phase analysis on high resolution micrographs, the occurrence of strain is detected almost exclusively at the grain boundaries. Moreover, high resolution imaging was applied for solving the atomic structure at stacking mismatch boundaries with a displacement vector of 1/2 〈1 0 -1 1〉. All real structural features can be interpreted via simulations based on crystallographic computing in terms of a supercell approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Molecular Dynamics Simulation Study of the Early Stages of Nucleation of Iron Oxyhydroxide Nanoparticles in Aqueous Solutions

Nucleation is a fundamental step in crystal growth. Of environmental and materials relevance are reactions that lead to nucleation of iron oxyhydroxides in aqueous solutions. These reactions are difficult to study experimentally due to their rapid kinetics. Here, we used classical molecular dynamics simulations to investigate nucleation of iron hydroxide/oxyhydroxide nanoparticles in aqueous solutions. Results show that in a solution containing ferric ions and hydroxyl groups, iron–hydroxyl molecular clusters form by merging ferric monomers, dimers, and other oligomers, driven by strong affinity of ferric ions to hydroxyls. When deprotonation reactions are not considered in the simulations, these clusters aggregate to form small iron hydroxide nanocrystals with a six-membered ring-like layered structure allomeric to gibbsite. By comparison, in a solution containing iron chloride and sodium hydroxide, the presence of chlorine drives cluster assembly along a different direction to form long molecular chains (rather than rings) composed of Fe–O octahedra linked by edge sharing. Further, in chlorine-free solutions, when deprotonation reactions are considered, the simulations predict ultimate formation of amorphous iron oxyhydroxide nanoparticles with local atomic structure similar to that of ferrihydrite nanoparticles. Overall, our simulation results reveal that nucleation of iron oxyhydroxide nanoparticles proceeds via a cluster aggregation-based nonclassical pathway.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Deciphering phase evolution in complex metal oxide thin films via high-throughput materials synthesis and characterization

Discovery of structure-property relationships in thin film alloys of complex metal oxides enabled by high-throughput materials synthesis and characterization facilities is demonstrated here with a case-study. In this study, thin films of binary transition metal oxides (Ti–Zn) are prepared by pulsed laser deposition with continuously varying Ti:Zn ratio, creating combinatorial samples for exploration of the properties of this material family. The atomic structure and electronic properties are probed by spatially resolved techniques including x-ray absorption near edge structures (XANES) and x-ray fluorescence (XRF) at the Ti and Zn K-edge, x-ray diffraction, and spectroscopic ellipsometry. The observed properties as a function of Ti:Zn ratio are resolved into mixtures of five distinguishable phases by deploying multivariate curve resolution analysis on the XANES spectral series, under constraints set by results from the other characterization techniques. First-principles computations based on density function theory connect the observed properties of each distinct phase with structural and spectral characteristics of crystalline polymorphs of Ti–Zn oxide. Continuous tuning of the optical absorption edge as a function of Ti:Zn ratio, including the unusual observation of negative optical bowing, exemplifies a functional property of the film correlated to the phase evolution.

36 MATERIALS SCIENCE↗
NASA NTRS1974

Neutron stars - General review

A review is presented of those properties of neutron stars upon which there is general agreement and of those areas which currently remain in doubt. Developments in theoretical physics of neutron star interiors are summarized with particular attention devoted to hyperon interactions and the structure of interior layers. Determination of energy states and the composition of matter is described for successive layers, beginning with the surface and proceeding through the central region into the core. Problems encountered in determining the behavior of matter in the ultra-high density regime are discussed, and the effects of the magnetic field of a neutron star are evaluated along with the behavior of atomic structures in the field. The evolution of a neutron star is outlined with discussion centering on carbon detonation, cooling, vibrational damping, rotation, and pulsar glitches. The role of neutron stars in cosmic-ray propagation is considered.

Cameron, A. G. W.↗
DOE OSTI2025

Radiation damages the silicates present in polyphasic mineral aggregates causing concrete’s degradation

While many U.S. nuclear power plants have submitted Subsequent License Renewal Application to operate beyond 60 years, others are already considering Operations Beyond Eighty years. In such cases, concrete biological shields are exposed to neutron and gamma radiation exceeding prescribed thresholds. Radiation-induced volumetric expansion (RIVE), extensively studied in single crystals, may also contribute to the degradation of polycrystalline aggregates. Since minerals differ in atomic structure and chemistry, radiation can affect them in distinct ways. This study examines quartzite, marble, and limestone to evaluate how irradiation affects their physical attributes and chemical reactivity. Results show crystalline silicates experience significant RIVE damage and enhanced reactivity in alkaline solutions compared to non-irradiated phases. Enhanced intra- and inter-granular dissolution could compromise aggregate integrity. An empirical correlation links silicate dissolution rate to atomic constraints (density, rigidity) and radiation dose, providing a predictive framework for estimating changes in silicate aggregate properties within radiation-exposed concrete.

Bouissonnié, Arnaud [Univ. of California, Los Ange↗
DOE OSTI2024

Recent progress in realizing novel one-dimensional polymorphs via nanotube encapsulation

Encapsulation of various materials inside nanotubes has emerged as an effective method in nanotechnology that facilitates the formation of novel one-dimensional (1D) structures and enhances their functionality. Because of the effects of geometrical confinement and electronic interactions with host nanotubes, encapsulated materials often exhibit low-dimensional polymorphic structures that differ from their bulk forms. These polymorphs exhibit unique properties, including altered electrical, optical, and magnetic behaviors, making them promising candidates for applications in electronics, energy storage, spintronics, and quantum devices. This review explores recent advancements in the encapsulation of a wide range of materials such as organic molecules, elemental substances, metal halides, metal chalcogenides, and other complex compounds. In particular, we focus on novel polymorphs formed through the geometrical confinement effect within the nanotubes. The atomic structure, other key properties, and potential applications of these encapsulated materials are discussed, highlighting the impact of nanotube encapsulation on their functionalities.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Ab Initio modeling of Near-Edge EELS spectra for chemisorbed molecules

Abstract Electron energy loss spectroscopy (EELS) has recently been applied to probe chemisorbed molecules on metal nanostructures, but a fundamental understanding of the correlation between these spectra and the electronic structures of the adsorbates has been limited. We report here on the insights afforded by time-dependent density functional theory to decipher the energy loss near edge structure (ELNES) of EELS spectra associated with chemisorption. These first-principles calculations simulate the ELNES-EELS spectra for chemisorbed CO on various facets of Au and Pt. Computational predictions of key signatures such as the ‘red shift’ and reductions in the peak intensity of the 2 π * and 6 σ * peaks, as compared to free CO in the gas phase, are validated in comparison to experimentally collected EELS spectra. These signatures are revealed to arise from changes in the electronic structure in terms of unoccupied density of states associated with the chemisorption process. They are consistent with a Blyholder model that incorporates donation and back-donation of electrons. They are also characteristic of the chemisorption process, such as the choice of metal, site of adsorption and the coverage and distribution of adsorbates. Our simulations thus provide guidelines for the use of ELNES-EELS to characterize the atomic structure and adsorption property of nanostructured surfaces and facilitate the development of advanced nanomaterials for catalytic applications.

Materials Science↗
DOE OSTI2018

Stabilization of Polar Nanoregions in Pb-free Ferroelectrics

In this study, the formation of polar nanoregions through solid-solution additions is known to enhance significantly the functional properties of ferroelectric materials. Despite considerable progress in characterizing the microscopic behavior of polar nanoregions (PNR), understanding their real-space atomic structure and dynamics of their formation remains a considerable challenge. Here, using the method of dynamic pair distribution function, we provide direct insights into the role of solid-solution additions towards the stabilization of polar nanoregions in the Pb-free ferroelectric of Ba(Zr,Ti)O 3 . It is shown that for an optimum level of substitution of Ti by larger Zr ions, the dynamics of atomic displacements for ferroelectric polarization are slowed sufficiently below THz frequencies, which leads to increased local correlation among dipoles within PNRs. The dynamic pair distribution function technique demonstrates a unique capability to obtain insights into locally correlated atomic dynamics in disordered materials, including new Pb-free ferroelectrics, which is necessary to understand and control their functional properties.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Iron Carbides in Fischer–Tropsch Synthesis: Theoretical and Experimental Understanding in Epsilon-Iron Carbide Phase Assignment

As active phases in low-temperature Fischer–Tropsch synthesis for liquid fuel production, epsilon iron carbides are critically important industrial materials. However, the precise atomic structure of epsilon iron carbides remains unclear, leading to a half-century of debate on the phase assignment of the ε-Fe 2 C and ε’-Fe 2.2 C. Here, we resolve this decades-long question by a combining theoretical and experimental investigation to assign the phases unambiguously. First, we have investigated the equilibrium structures and thermal stabilities of ε-Fe x C, (x = 1, 2, 2.2, 3, 4, 6, 8) by first-principles calculations. We have also acquired X-ray diffraction patterns and Mössbauer spectra for these epsilon iron carbides, and compared them with the simulated results. These analyses indicate that the unit cell of ε-Fe 2 C contains only one type of chemical environment for Fe atoms, while ε’-Fe 2.2 C has six sets of chemically distinct Fe atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Atomistic modeling of metal–nonmetal interphase boundary diffusion

Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al–Si interphase boundaries as a prototype of metal–ceramic interfaces in composite materials. Some of the most stable orientation relationships between the phases found in this work were previously observed in epitaxy experiments. Here, a non-equilibrium interface can transform to a more stable state by a mechanism that we call interface-induced recrystallization. Diffusion of both Al and Si atoms in stable Al–Si interfaces is surprisingly slow compared with diffusion of both elements in Al grain boundaries but can be accelerated in the presence of interface disconnections. A qualitative explanation of the sluggish interphase boundary diffusion is proposed. Atomic mechanisms of interphase boundary diffusion are similar to those in metallic grain boundaries and are dominated by correlated atomic rearrangements in the form of strings and rings of collectively moving atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Radiative rates for E1, E2, M1, and M2 transitions in S-like to F-like tungsten ions (W LIX to W LXVI)

Calculations of energy levels, radiative rates and lifetimes are reported for eight ions of tungsten, i.e. S-like (W LIX) to F-like (W LXVI). A large number of levels have been considered for each ion and extensive configuration interaction has been included among a range of configurations. For the calculations, the general-purpose relativistic atomic structure package (grasp) has been adopted, and radiative rates (as well as oscillator strengths and line strengths) are listed for all E1, E2, M1, and M2 transitions of the ions. Comparisons have been made with earlier available experimental and theoretical energies, although these are limited to only a few levels for most ions. Therefore for additional accuracy assessments, particularly for energy levels, analogous calculations have been performed with the flexible atomic code (fac).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Elucidating Structural Disorder and the Effects of Cu Vacancies on the Electronic Properties of Cu 2 ZnSnS 4

Although a promising photovoltaic material that is inexpensive and easy to manufacture, Cu 2 ZnSnS 4 (CZTS) suffers from a low open circuit voltage thought to be due to local potential fluctuations caused by a disordered Cu/Zn sublattice. The disordered character of CZTS is difficult to study experimentally and has been universally neglected in computational studies. In this work, we develop a cluster expansion model that enables simulation of the order–disorder phase transition in CZTS for the first time. With a proper atomic structure of the disordered phase in hand, we investigate the temperature-dependent voltage loss in CZTS, illustrating intrinsic limitations of existing synthesis methods and suggesting an optimal annealing temperature. We offer one explanation why Cu-poor CZTS is optimally efficient, as Cu vacancies increase the band gap via interactions between free carriers and the disordered nature of as-grown CZTS. Accordingly, increasing carrier concentrations may be an effective strategy to flatten the fluctuating potentials.

14 SOLAR ENERGY↗
DOE OSTI2016

KLL dielectronic recombination resonant strengths of He-like up to O-like tungsten ions

Dielectronic recombination (DR) is an important process in hot plasma physics as well as in atomic structure and collision theory. This work reports the studies of the KLL DR resonance strengths of He-, Li-, Be-, B-, C-, N-, and O-like tungsten ions, through both experiment and calculation. The experimental resonance strengths were determined within uncertainty below 11% at the Shanghai electron beam ion trap by employing a fast electron beam-energy scanning technique. A fully relativistic configuration interaction method implemented in the flexible atomic code was employed to calculate DR process and also radiative recombination (RR). The consideration of the interference effect between DR and RR was revealed to be necessary to determine the resonance strength.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Controlling the extent of atomic ordering in intermetallic alloys through additive manufacturing

Control of the atomic structure, as measured by the extent of the embrittling B2 chemically ordered phase, is demonstrated in intermetallic alloys through additive manufacturing (AM) and characterized using high fidelity neutron diffraction. As a layer-by-layer rapid solidification process, AM was employed to suppress the extent of chemically ordered B2 phases in a soft ferromagnetic Fe-Co alloy, as a model material system of interest to electromagnetic applications. The extent of atomic ordering was found to be insensitive to the spatial location within specimens and insinuates that the thermal conditions within only a few AM layers were most influential in controlling the microstructure, in agreement with the predictions from a thermal model for welding. Analysis of process parameter effects on ordering found that suppression of B2 phase was the result of an increased average cooling rate during processing. AM processing parameters, namely interlayer interval time and build velocity, were used to systematically control the relative fraction of ordered B2 phase in specimens from 0.49 to 0.72. Hardness of AM specimens was more than 150% higher than conventionally processed bulk material. Implications for tailoring microstructures of intermetallic alloys are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Radiative rates for E1, E2, M1, and M2 transitions in F-like ions with 37 ≤ Z ≤ 53

Calculations of energy levels, radiative rates and lifetimes are reported for 17 F-like ions with 37≤Z≤53. For brevity, results are only presented among the lowest 113 levels of the 2s{sup 2}2p{sup 5}, 2s2p{sup 6}, 2s{sup 2}2p{sup 4}3ℓ, 2s2p{sup 5}3ℓ, and 2p{sup 6}3ℓ configurations, although the calculations have been performed for up to 501 levels in each ion. The general-purpose relativistic atomic structure package (grasp) has been adopted for the calculations, and radiative rates (along with oscillator strengths and line strengths) are listed for all E1, E2, M1, and M2 transitions of the ions. Comparisons are made with earlier available experimental and theoretical energies, although these are limited to only a few levels for most ions. Therefore for additional accuracy assessments, particularly for energy levels, analogous calculations have been performed with the Flexible Atomic Code (fac), for up to 72 259 levels. Limited previous results are available for radiative rates for comparison purposes, and no large discrepancy is observed for any transition and/or ion.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Superlattice-Structured Films by Magnetron Sputtering as New Era Electrodes for Advanced Lithium-ion Batteries

Sustaining sound structures in Si-based anodes is extremely challenging because of the high volumetric expansion that occurs upon cycling. To maintain high capacities over cycles, new designs rely on engineering-specific hierarchical geometries and/or optimized composite compositions such that at least one of the multiple elements serves as buffer and/or electron conductive pathways in the electrodes. In this paper, we report an innovative design in which alternating layers of periodic atomic structures involving multiple elements form a new anode material for lithium-ion batteries. In this work, a superlattice-structured amorphous film made using Si, Mo, and Cu is fabricated by a simple and scalable magnetron sputtering process for the first time. This continuous and repetitive superlattice formation along the film thickness provides a homogeneous stress-strain distribution. The Mo-Cu layer in the superlattice acts as an inactive-conductive layer and as a backbone to handle the volume expansion of active Si upon cycling. This nano-functional superlattice approach enables harnessing the high energy density of Si while maintaining its structural stability. As a result, the electrode exhibits high specific capacity and capacity retention even at high cycling rates. The possible use of the film in a full cell is also evaluated by cycling it vs. the LiMn 1.5 Ni 0.5 O 4 cathode. The full cell maintains a stable capacity of about 900 mAh g anode -1 over 150 cycles, at ~600 mA g -1 rate. The remarkable performance of this nano-functional superlattice film is found to be promising as anodes for applications that require high energy, long calendar life, and excellent abuse tolerance such as electric vehicle batteries.

25 ENERGY STORAGE↗
DOE OSTI2015

Making sense of the conflicting magic numbers in WSi{sub n} clusters

First principles studies on the geometric structure, stability, and electronic structure of WSi{sub n} clusters, n = 6-16, have been carried out to show that the observed differing “magic sizes” for WSi{sub n} clusters are associated with the nature of the growth processes. The WSi{sub 12} cluster, observed as a magic species in experiments reacting transition metal ions with silane, is not stable due to a filled shell of 18 electrons, as previously proposed, but due to its atomic structure that arrests further growth because of an endohedral transition metal site. In fact, it is found that all of these clusters, n = 6-16, have filled 5d shells except for WSi{sub 12}, which has a 5d{sup 8} configuration that is caused by crystal field splitting. The stability of WSi{sub 15}{sup +}, observed as highly stable in clusters generated by vaporizing silicon and metal carbonyls, is shown to be associated with a combination of geometric and electronic features. The findings are compared with previous results on CrSi{sub n} clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Hydration structure of the barite (001)–water interface: Comparison of x-ray reflectivity with molecular dynamics simulations

The three-dimensional structure of the barite (001)-water interface was studied using in situ specular and non-specular X-ray reflectivity (XR). Displacements of the barium and sulfate ions in the surface of a barite crystal and the interfacial water structure were defined in the analyses. The largest relaxations (0.13 Å lateral and 0.08 Å vertical) were observed for the barium and sulfate ions in the topmost unit cell layer, which diminished rapidly with depth. The best fit structure identified four distinct adsorbed species, which in comparison with molecular dynamics (MD) simulations, reveals that they are associated with positions of adsorbed water, each of which coordinates one or two surface ions (either barium, sulfate, or both). These water molecules also adsorb in positions consistent with those of bariums and sulfates in the bulk crystal lattice. These results demonstrate the importance of combining high resolution XR with MD simulations to fully describe the atomic structure of the hydrated mineral surface. As a result, the agreement between the results indicates both the uniqueness of the structural model obtained from the XR analysis and the accuracy of the force field used in the simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗