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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Computational strategies for design and discovery of nanostructured thermoelectrics

Abstract The contribution of theoretical calculations and predictions in the development of advanced high-performance thermoelectrics has been increasingly significant and has successfully guided experiments to understand as well as achieve record-breaking results. In this review, recent developments in high-performance nanostructured bulk thermoelectric materials are discussed from the viewpoint of theoretical calculations. An effective emerging strategy for boosting thermoelectric performance involves minimizing electron scattering while maximizing heat-carrying phonon scattering on many length scales. We present several important strategies and key examples that highlight the contributions of first-principles-based calculations in revealing the intricate but tractable relationships for this synergistic optimization of thermoelectric performance. The integrated optimization approach results in a fourfold design strategy for improved materials: (1) a significant reduction of the lattice thermal conductivity through multiscale hierarchical architecturing, (2) a large enhancement of the Seebeck coefficient through intramatrix electronic band convergence engineering, (3) control of the carrier mobility through band alignment between the host and second phases, and (4) design of intrinsically low-thermal-conductivity materials by maximizing vibrational anharmonicity and acoustic-mode Gruneisen parameters. These combined effects serve to enhance the power factor while reducing the lattice thermal conductivity. This review provides an improved understanding of how theory is impacting the current state of this field and helps to guide the future search for high-performance thermoelectric materials.

36 MATERIALS SCIENCE↗
DOE OSTI2016

High-pressure X-ray diffraction, Raman, and computational studies of MgCl 2 up to 1 Mbar: Extensive pressure stability of the β-MgCl 2 layered structure

We studied magnesium chloride (MgCl 2 ) with the rhombohedral layered CdCl 2 -type structure (α-MgCl 2 ), experimentally, using synchrotron angle-dispersive powder x-ray diffraction and Raman spectroscopy using a diamond-anvil cell up to 100 GPa at room temperature and theoretically using first-principles density functional calculations. Our results reveal a pressure-induced second-order structural phase transition to a hexagonal layered CdI 2 -type structure (β-MgCl 2 ) at 0.7 GPa: the stacking sequence of the Cl anions are altered resulting in a reduction of the c-axis length. Theoretical calculations confirm this phase transition sequence and the calculated transition pressure is in excellent agreement with the experiment. Lattice dynamics calculations also reproduce the experimental Raman spectra measured for the ambient and high-pressure phase. According to our experimental results MgCl 2 remains in a 2D layered phase up to 100 GPa and further, the 6-fold coordination of Mg cations is retained. Theoretical calculations of relative enthalpy suggest that this extensive pressure stability is due to a low enthalpy of the layered structure ruling out kinetic barrier effects. Our observation is unusual, as it contradicts with the general structural behavior of highly compressed AB 2 compounds.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Computational screening of dopants for photocatalytic two-electron reduction of CO 2 on anatase (101) surfaces

We have carried out first-principles calculations to explore reaction mechanisms of the 2e reduction of CO 2 to HCOOH or CO in photochemical reactions catalyzed by anatase (101) surface. Two energetically competitive reaction pathways to HCOOH were identified, which involve initial 1e (via bidentate) and 2e (via monodentate) reduction steps, respectively. The pathways of producing CO were also explored. From the electronic structure analysis, we have shown the role of the anatase surface in facilitating electron and proton transfer in CO 2 reduction. Based on the determined rate-limiting step, we have carried out screening of substitutional surface cation doping and found metallic elements that could substantially lower the reaction barriers. Finally, a simple model describing the relationship between the activation barriers and the binding energies of CO 2 - to the dopant surface site is proposed.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2017

In silico environmental chemical science: properties and processes from statistical and computational modelling

Quantitative structure–activity relationships (QSARs) have long been used in the environmental sciences. More recently, molecular modeling and chemoinformatic methods have become widespread. These methods have the potential to expand and accelerate advances in environmental chemistry because they complement observational and experimental data with “in silico” results and analysis. The opportunities and challenges that arise at the intersection between statistical and theoretical in silico methods are most apparent in the context of properties that determine the environmental fate and effects of chemical contaminants (degradation rate constants, partition coefficients, toxicities, etc.). The main example of this is the calibration of QSARs using descriptor variable data calculated from molecular modeling, which can make QSARs more useful for predicting property data that are unavailable, but also can make them more powerful tools for diagnosis of fate determining pathways and mechanisms. Emerging opportunities for “in silico environmental chemical science” are to move beyond the calculation of specific chemical properties using statistical models and toward more fully in silico models, prediction of transformation pathways and products, incorporation of environmental factors into model predictions, integration of databases and predictive models into more comprehensive and efficient tools for exposure assessment, and extending the applicability of all the above from chemicals to biologicals and materials.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Catalytic decomposition of methane into hydrogen and high-value carbons: combined experimental and DFT computational study

Thermocatalytic decomposition (TCD) of methane can produce hydrogen and valuable nanocarbon co-products with low to near-zero CO2 emission. In this study, a series of Pd promoted Ni catalysts, prepared with various Ni/Pd ratios on a CNT support, were evaluated for methane TCD performance. Characterization and calculations using density functional theory (DFT) were carried out to elucidate the activity–structure relationship and growth mechanism of carbon nanomaterials. It was found that the methane conversion and stability of the catalysts were highly dependent on the Ni/Pd ratio and reaction temperature. DFT calculations revealed that the diffusion of carbon in the metal sublayer required for CNT growth was more favorable in the Ni–Pd alloy lattice suggesting that the buildup of carbon in the metal alloy sublayer facilitated the formation of CNTs and CNFs. A cyclic reaction–regeneration process for self-sustained TCD was experimentally demonstrated. In each cycle, a portion of the separated CNT product was used to re-synthesize the Ni–Pd/CNT catalyst for use in the next reaction cycle. After five cycles of operation, the CH4 conversion, morphology and crystallinity of the carbon product remained unchanged.

Wang, I-Wen↗
DOE OSTI2011

Structural basis for supercooled liquid fragility established by synchrotron-radiation method and computer simulation

Metallic melts above the liquidus temperature exhibit nearly Arrhenius-type temperature dependence of viscosity. On cooling below the equilibrium liquidus temperature metallic melts exhibit a non-Arrhenius temperature dependence of viscosity characterized by liquid fragility phenomenon which origin is still not well understood. Structural changes and vitrification of the Pd{sub 42.5}Cu{sub 30}Ni{sub 7.5}P{sub 20} liquid alloy on cooling from above the equilibrium liquidus temperature are studied by synchrotron radiation X-ray diffraction and compared with the results of first-principles calculations. Subsequent analysis of the atomic and electronic structure of the alloy in liquid and glassy states reveals formation of chemical short-range order in the temperature range corresponding to such a non-Arrhenius behavior. The first-principles calculations were applied to confirm the experimental findings.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Designing high power targets with computational fluid dynamics (CFD)

High power liquid hydrogen (LH2) targets, up to 850 W, have been widely used at Jefferson Lab for the 6 GeV physics program. The typical luminosity loss of a 20 cm long LH2 target was 20% for a beam current of 100 μA rastered on a square of side 2 mm on the target. The 35 cm long, 2500 W LH2 target for the Qweak experiment had a luminosity loss of 0.8% at 180 μA beam rastered on a square of side 4 mm at the target. The Qweak target was the highest power liquid hydrogen target in the world and with the lowest noise figure. The Qweak target was the first one designed with CFD at Jefferson Lab. A CFD facility is being established at Jefferson Lab to design, build and test a new generation of low noise high power targets.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

Communication: Automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory

Analytical nuclear gradients for fully internally contracted complete active space second-order perturbation theory (CASPT2) are reported. This implementation has been realized by an automated code generator that can handle spin-free formulas for the CASPT2 energy and its derivatives with respect to variations of molecular orbitals and reference coefficients. The underlying complete active space self-consistent field and the so-called Z-vector equations are solved using density fitting. The implementation has been applied to the vertical and adiabatic ionization potentials of the porphin molecule to illustrate its capability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Computationally efficient dielectric calculations of molecular crystals

The microscopic dielectric response is a key quantity for electronic materials such as organic semiconductors. Calculations of this response for molecular crystals are currently either expensive or rely on extreme simplifications such as multipole expansions which lack microscopic detail. We present an alternate approach using a microscopic analogue of the Clausius-Mossotti equation, which constructs the dielectric response of a crystal from an eigenvalue decomposition of the dielectric response of individual molecules. This method can potentially be used to examine the effects of defects, disorder, and surfaces on the dielectric properties of molecular solids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Computational extended magneto-hydrodynamical study of shock structure generated by flows past an obstacle

The magnetized shock problem is studied in the context where supersonic plasma flows past a solid obstacle. This problem exhibits interesting and important phenomena such as a bow shock, magnetotail formation, reconnection, and plasmoid formation. This study is carried out using a discontinuous Galerkin method to solve an extended magneto-hydrodynamic model (XMHD). The main goals of this paper are to present a reasonably complete picture of the properties of this interaction using the MHD model and then to compare the results to the XMHD model. The inflow parameters, such as the magnetosonic Mach number M{sub f} and the ratio of thermal pressure to magnetic pressure β, can significantly affect the physical structures of the flow-obstacle interaction. The Hall effect can also significantly influence the results in the regime in which the ion inertial length is numerically resolved. Most of the results presented are for the two-dimensional case; however, two three-dimensional simulations are presented to make a connection to the important case in which the solar wind interacts with a solid body and to explore the possibility of performing scaled laboratory experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Density-functional theory computer simulations of CZTS{sub 0.25}Se{sub 0.75} alloy phase diagrams

Density-functional theory simulations of CZTS, CZTSe, and CZTS{sub 0.25}Se{sub 0.75} photovoltaic compounds have been performed to investigate the stability of the CZTS{sub 0.25}Se{sub 0.75} alloy vs. decomposition into CZTS, CZTSe, and other secondary compounds. The Gibbs energy for vibrational contributions was estimated by calculating phonon spectra and thermodynamic properties at finite temperatures. It was demonstrated that the CZTS{sub 0.25}Se{sub 0.75} alloy is stabilized not by enthalpy of formation but primarily by the mixing contributions to the Gibbs energy. The Gibbs energy gains/losses for several decomposition reactions were calculated as a function of temperature with/without intermixing and vibration contributions to the Gibbs energy. A set of phase diagrams was built in the multidimensional space of chemical potentials at 300 K and 900 K temperatures to demonstrate alloy stability and boundary compounds at various chemical conditions. It demonstrated for CZTS{sub 0.25}Se{sub 0.75} that the chemical potentials for stability differ between typical processing temperature (∼900 K) and operating temperature (300 K). This implies that as cooling progresses, the flux/concentration of S should be increased in MBE growth to maintain the CZTS{sub 0.25}Se{sub 0.75} in a thermodynamically stable state to minimize phase decomposition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗