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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Small-angle fragmentation of carbon ions at 0.6 GeV/n. A comparison with models of ion-ion interactions

The momentum distributions of hydrogen and helium isotopes from 12 C fragmentation at 3.5° were measured at 0.6 GeV/nucleon in the FRAGM experiment at ITEP TWA heavy ion accelerator. The fragments were selected by correlated time of flight and dE/dx measurements with a magnetic spectrometer with scintillation counters. The main attention was drawn to the high momentum region where the fragment velocity exceeds the velocity of the projectile nucleus. The momentum spectra of fragments span the region of the fragmentation peak as well as the cumulative region. Moreover, the differential cross sections cover six orders of magnitude. The distributions measured are compared to the predictions of three ion-ion interaction models: BC, QMD and LAQGSM03.03. The kinetic energy spectra of fragments in the projectile rest frame have an exponential shape with two temperatures, being defined by their slope parameters.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Formation and evolution of ripples on ion-irradiated semiconductor surfaces

We have examined the formation and evolution of ripples on focused-ion-beam (FIB) irradiated compound semiconductor surfaces. Using initially normal-incidence Ga + FIB irradiation of InSb, we tuned the local beam incidence angle (θ eff ) by varying the pitch and/or dwell time. For single-pass FIB irradiation, increasing θ eff induces morphological evolution from pits and islands to ripples to featureless surfaces. Multiple-pass FIB irradiation of the rippled surfaces at a fixed θ eff leads to island formation on the ripple crests, followed by nanorod (NR) growth. Finally, this ripple-NR transition provides an alternative approach for achieving dense arrays of NRs.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Repair of a mirror coating on a large optic for high laser damage applications using ion milling and over-coating methods

Here, when an optical coating is damaged, deposited incorrectly, or is otherwise unsuitable, the conventional method to restore the optic often entails repolishing the optic surface, which can incur a large cost and long lead time. We propose three alternative options to repolishing, including (i) burying the unsuitable coating under another optical coating, (ii) using ion milling to etch the unsuitable coating completely from the optic surface and then recoating the optic, and (iii) using ion milling to etch through a number of unsuitable layers, leaving the rest of the coating intact, and then recoating the layers that were etched. Repairs were made on test optics with dielectric mirror coatings according to the above three options. The mirror coatings to be repaired were quarter wave stacks of HfO 2 and SiO 2 layers for high reflection at 1054 nm at 45 deg incidence in P-polarization. One of the coating layers was purposely deposited incorrectly as Hf metal instead of HfO2 to evaluate the ability of each repair method to restore the coating’s high laser-induced damage threshold (LIDT) of 64.0 J/cm 2 . The repaired coating with the highest resistance to laser-induced damage was achieved using repair method (ii) with an LIDT of 49.0 to 61.0 J/cm 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2015

Crystal structure and ion conductivity of a new mixed-anion phosphate LiMg{sub 3}(PO{sub 4})P{sub 2}O{sub 7}

A new lithium-containing phosphate, LiMg{sub 3}(PO{sub 4})P{sub 2}O{sub 7}, was prepared by a solid-state reaction, and it was characterized by an ab initio structure determination method on the basis of synchrotron powder X-ray diffraction data. LiMg{sub 3}(PO{sub 4})P{sub 2}O{sub 7} was found to be orthorhombic (space group Pnma) with lattice parameters a=9.0387(1) Å, b=10.6072(1) Å, c=8.3065(1) Å, and V=796.39(1) Å{sup 3}. The structure features infinite [Mg{sub 3}O{sub 10}]{sub ∞} layers that are parallel to the bc plane and that are interconnected along the a axis by PO{sub 4} and P{sub 2}O{sub 7} groups. The [Mg{sub 3}O{sub 10}]{sub ∞} layer contains Mg{sub 3}O{sub 14} trimers that are formed by three edge-shared MgO{sub 6} octahedra. The PO{sub 4} and P{sub 2}O{sub 7} groups are located alternatively between [Mg{sub 3}O{sub 10}]{sub ∞} layers. This gives rise to a three-dimensional framework that contains large tunnels along the directions [1 0 0] and [0 1 0]; the Li{sup +} ions are stabilized in these tunnels. AC impedance spectroscopy shows that LiMg{sub 3}(PO{sub 4})P{sub 2}O{sub 7} has an ionic conductivity of 3.40×10{sup −5} S cm{sup −1} at 769 K, with an activation energy of 1.17 eV. - Graphical abstract: Polyhedral view of LiMg3(PO4)P2O7. Li+ ions are represented by orange spheres, MgO6 groups by octahedra, and PO4 groups by tetrahedra. - Highlights: • New compound LiMg{sub 3}(PO{sub 4})P{sub 2}O{sub 7} is reported. • The crystal structure is investigated by synchrotron XRD analysis. • The structure features [Mg{sub 3}O{sub 10}]{sub ∞} layers with interconnecting PO{sub 4} and P{sub 2}O{sub 7} groups. • Correlation between the crystal structure and ionic conductivity is discussed.

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

Lithium-ion battery physics and statistics-based state of health model

A pseudo-2d model using COMSOL Multiphysics® software is developed to simulate performance and performance degradation of Li-ion batteries consisting of layered and olivine cathodes with graphite anode when subjected to peak shaving grid service. Multiple degradation pathways are considered, including solid electrolyte interphase (SEI) formation and breakdown at the anode, cathode dissolution and its synergistic effect on SEI formation at the anode. The model is validated by simulating commercial cylindrical cell performance. A global model is developed to simulate performance across all chemistries, along with individual chemistry models using global model parameters as initial values. There is good agreement between these models for various optimization parameters such as SEI equilibrium potential, cathode dissolution exchange current density, solvent diffusivity in the SEI and SEI ionic conductivity. To circumvent time constraints related to the COMSOL model, a 0d global model is developed which fits data well and provides more clarity on differences in cathode dissolution exchange current density. Again, good agreement for various optimization parameters is obtained among the COMSOL global & individual chemistry models and the 0-d model. The lessons learned from the physics-based model is used to develop a top down statistics-based model using current, voltage and anode volumetric change per mole lithium intercalated, along with their interactions as degradation predictors. This model predicts out of sample degradation for multiple grid services and electric vehicle drive cycle with high accuracy and provides the pathway to develop an efficient battery management system combining machine learning and findings from physics-based computationally intensive algorithms.

Crawford, Aladsair J.↗
DOE OSTI2014

Group Additivity Determination for Enthalpies of Formation of Carbenium Ions

Modeling of acid-catalyzed hydrocarbon conversion processes at the mechanistic level requires rate coefficients for a large number of reactions. The computational demand of finding activation energy barriers for each reaction is substantially reduced by employing structure–reactivity correlations such as the Evans–Polanyi relationship that correlates activation energy with the enthalpy of reaction. However, there are many species for which the enthalpies of formation are unknown. Therefore, group additivity methods to specify enthalpies of formation for each species involved in the reaction network are valuable. Quantum mechanical (QM) calculations and isodesmic reactions were used to calculate enthalpies of formation for a number of acyclic and cyclic carbenium ions, including allylic carbenium ions. These values compare favorably with experimental values, establishing Gaussian-4 as an accurate QM method for these calculations. Using these values, Benson-type group additivity values for enthalpies of formation were then derived through multiple linear regression. Enthalpies of formation values calculated from the group additivity scheme capture experimental and QM enthalpies of formation well and enhance the range of species that can be described by the group additivity approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Defect interactions with stepped CeO{sub 2}/SrTiO{sub 3} interfaces: Implications for radiation damage evolution and fast ion conduction

Due to reduced dimensions and increased interfacial content, nanocomposite oxides offer improved functionalities in a wide variety of advanced technological applications, including their potential use as radiation tolerant materials. To better understand the role of interface structures in influencing the radiation damage tolerance of oxides, we have conducted atomistic calculations to elucidate the behavior of radiation-induced point defects (vacancies and interstitials) at interface steps in a model CeO{sub 2}/SrTiO{sub 3} system. We find that atomic-scale steps at the interface have substantial influence on the defect behavior, which ultimately dictate the material performance in hostile irradiation environments. Distinctive steps react dissimilarly to cation and anion defects, effectively becoming biased sinks for different types of defects. Steps also attract cation interstitials, leaving behind an excess of immobile vacancies. Further, defects introduce significant structural and chemical distortions primarily at the steps. These two factors are plausible origins for the enhanced amorphization at steps seen in our recent experiments. The present work indicates that comprehensive examination of the interaction of radiation-induced point defects with the atomic-scale topology and defect structure of heterointerfaces is essential to evaluate the radiation tolerance of nanocomposites. Finally, our results have implications for other applications, such as fast ion conduction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗