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At least 379 records · Page 21

First principles free energy model with dynamic magnetism for δ -plutonium

We present an ab initio free energy model derived from a fully relativistic density functional theory (DFT) electronic structure with dynamic magnetism for δ -plutonium (face-centered cubic, fcc). The DFT model is extended with orbital-orbital interaction in a parameter free orbital polarization (OP) mechanism consistent with previous modeling of plutonium. Gibbs free energy is built from components associated with the temperature dependence of the electronic structure and the corresponding electronic entropy, lattice vibrations within an anharmonic lattice dynamics model, and dynamical fluctuations of the magnetization density, i.e. magnetic fluctuations. The fluctuation model consists of transverse and longitudinal modes driven by temperature induced excitations of the DFT + OP electronic structure. The ab initio model thus incorporates fluctuating states beyond the electronic ground state. Thanks to the dynamic magnetism, the theory predicts excellent thermodynamic properties and a Gibbs free energy in accord with CALPHAD and semi-empirical modeling developed from the thermodynamic observables. The magnetic fluctuations further explain anomalous behaviors of the thermal expansion in plutonium. Specifically, a thermal expansion for the δ -plutonium system turning from positive to negative at temperatures above room temperature, a tendency for gallium to reduce and remove the negative thermal expansion depending on composition, and a positive thermal expansion for the high temperature ϵ phase.

dynamic↗

Ceramic matrix composite turbine engine vane

A vane has an airfoil shell and a spar within the shell. The vane has an outboard shroud at an outboard end of the shell and an inboard platform at an inboard end of the shell. The shell includes a region having a depth-wise coefficient of thermal expansion and a second coefficient of thermal expansion transverse thereto, the depth-wise coefficient of thermal expansion being greater than the second coefficient of thermal expansion.

Prill, Lisa A.↗

Elucidating the local structure of Li 1+ x Al x Ti 2– x (PO 4 ) 3 and Li 3 Al x Ti 2– x (PO 4 ) 3 ( x = 0, 0.3) via total scattering

Li 1+x Al x Ti 2–x (PO 4 ) 3 (LATP) and Li 3 Al x Ti 2–x (PO 4 ) 3 (x = 0, 0.3) are promising candidates in all-solid-state batteries due to their high room temperature conductivity of 10 –3 S cm –1 and air- and moisture-stability. They also exhibit unusual thermal expansion properties, with Li 1+x Al x Ti 2–x (PO 4 ) 3 showing near-zero thermal expansion along the a axis while Li 3 Al x Ti 2–x (PO 4 ) 3 exhibits polynomial positive thermal expansion along the a axis and polynomial negative thermal expansion along the c axis. A crucial component to understanding these properties is understanding the local structure. Total scattering is a powerful analytical technique as it provides information on the long-range, average structure as well as the local structure. Here, we report the first X-ray and neutron total scattering experiments performed on Li 1+x Al x Ti 2–x (PO 4 ) 3 and Li 3 Al x Ti 2–x (PO 4 ) 3 (x = 0, 0.3). We show that the PO 4 and TiO 6 polyhedra experience very little expansion of the P/Ti–O bonds up to 800 °C, nor is there much expansion when the Li content increases significantly. The minor thermal expansion of the nearest-neighbor bonds of the polyhedra is revealed to be the reason behind the unusual thermal expansion properties, causing the near-zero thermal expansion along a in Li 1+x Al x Ti 2–x (PO 4 ) 3 and moving as whole units in Li 3 Al x Ti 2–x (PO 4 ) 3 . The structural robustness of the framework is also the reason for the increased conductivity as Li content increases, as the framework remains undistorted as Li content increases, permitting Li-ion mobility as the number of charge carriers increases. Finally, this suggests that phosphate-based framework materials beyond LATP would also be a good material space to explore for new Li-ion (and other ion-) conducting materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dependence of predicted bulk properties of hexagonal hydroxyapatite on exchange-correlation functional

Hydroxyapatite (HA) is the main component of human bones and teeth. HA has also been widely applied in various technological fields due to its unique properties. Reliable computational simulations for this critical material often require input parameters obtained from the first-principles density functional theory (DFT) calculations with appropriate exchange–correlation functionals. Previous DFT calculations are insufficient to verify the reliabilities of various functionals, particularly as they fail to assess predictions for multiple properties of the material. In this paper, we first select 18 different functionals to calculate geometric, elastic, electronic, and thermodynamic properties of hexagonal HA bulk crystal. We find that the results from optB86b-vdW and optB88-vdW functionals with dispersion corrections have the overall best agreement with available experimental data. Then, we choose optB88-vdW functional, as well as PBE functional without dispersion corrections as a comparison, to perform extensive first-principles DFT phonon calculations under the quasiharmonic approximation. Various thermodynamic properties (including phonon contributions to internal energy, entropy, and Helmholtz free energy) and thermal parameters (including thermal expansions of volume, thermal expansion coefficients, heat capacities, isothermal bulk moduli, etc.) versus temperature are consequently obtained. By comparing these quantities, we report that the results from optB88-vdW functional have significantly better agreement with available experimental data than those from PBE functional although the latter has been widely used in previous DFT calculations for HA-based material systems.

36 MATERIALS SCIENCE↗

Prediction of composite thermal behavior made simple

A convenient procedure is described to determine the thermal behavior (thermal expansion coefficients and thermal stresses) of angleplied fiber composites using a pocket calculator. The procedure consists of equations and appropriate graphs for various ( + or - theta) ply combinations. These graphs present reduced stiffness and thermal expansion coefficients as functions of (+ or - theta) in order to simplify and expedite the use of the equations. The procedure is applicable to all types of balanced, symmetric fiber composites including interply and intraply hybrids. The versatility and generality of the procedure is illustrated using several step-by-step numerical examples.

Chamis, C. C.↗

Quantifying Uncertainties in the Thermo-Mechanical Properties of Particulate Reinforced Composites

The present paper reports results from a computational simulation of probabilistic particulate reinforced composite behavior. The approach consists use of simplified micromechanics of particulate reinforced composites together with a Fast Probability Integration (FPI) technique. Sample results are presented for a Al/SiC(sub p)(silicon carbide particles in aluminum matrix) composite. The probability density functions for composite moduli, thermal expansion coefficient and thermal conductivities along with their sensitivity factors are computed. The effect of different assumed distributions and the effect of reducing scatter in constituent properties on the thermal expansion coefficient are also evaluated. The variations in the constituent properties that directly effect these composite properties are accounted for by assumed probabilistic distributions. The results show that the present technique provides valuable information about the scatter in composite properties and sensitivity factors, which are useful to test or design engineers.

Mital, Subodh K.↗

Porous Media Approach for Modeling Closed Cell Foam

In order to minimize boil off of the liquid oxygen and liquid hydrogen and to prevent the formation of ice on its exterior surface, the Space Shuttle External Tank (ET) is insulated using various low-density, closed-cell polymeric foams. Improved analysis methods for these foam materials are needed to predict the foam structural response and to help identify the foam fracture behavior in order to help minimize foam shedding occurrences. This presentation describes a continuum based approach to modeling the foam thermo-mechanical behavior that accounts for the cellular nature of the material and explicitly addresses the effect of the internal cell gas pressure. A porous media approach is implemented in a finite element frame work to model the mechanical behavior of the closed cell foam. The ABAQUS general purpose finite element program is used to simulate the continuum behavior of the foam. The soil mechanics element is implemented to account for the cell internal pressure and its effect on the stress and strain fields. The pressure variation inside the closed cells is calculated using the ideal gas laws. The soil mechanics element is compatible with an orthotropic materials model to capture the different behavior between the rise and in-plane directions of the foam. The porous media approach is applied to model the foam thermal strain and calculate the foam effective coefficient of thermal expansion. The calculated foam coefficients of thermal expansion were able to simulate the measured thermal strain during heat up from cryogenic temperature to room temperature in vacuum. The porous media approach was applied to an insulated substrate with one inch foam and compared to a simple elastic solution without pore pressure. The porous media approach is also applied to model the foam mechanical behavior during subscale laboratory experiments. In this test, a foam layer sprayed on a metal substrate is subjected to a temperature variation while the metal substrate is stretched to simulate the structural response of the tank during operation. The thermal expansion mismatch between the foam and the metal substrate and the thermal gradient in the foam layer causes high tensile stresses near the metal/foam interface that can lead to delamination.

Ghosn, Louis J.↗

Thermophysical Property Measurements of Indium Iodide Crystals

InI single crystals are a promising room temperature detector material for X-rays and γ-rays. To improve crystal growth of the material by simulations, knowledge of thermophysical properties is essential, and since InI is orthorhombic, the anisotropy has to be taken into account. The temperature dependence of several thermophysical properties have been measured for InI, including the anisotropic thermal expansion, specific heat, and the thermal diffusivity in the b direction. The anisotropic thermal expansion coefficients, determined by X-ray diffraction, were α11=1.03·10-5 K-1, α22= 3.77·10-5 K-1, and α33 = 6.26·10-5 K-1. The specific heat, measured by DSC, was 0.226 J g-1 K-1 at 335K, with a temperature dependence of 9.582·10-5 J g-1 K-2. In the course of the X-ray diffraction and DSC measurements, it was shown that supposed phase changes, reported in older literature, are actually not phase changes but oxidation effects. The thermal diffusivity in the b direction, measured by the Xenon Flash method, was 0.288·10-6 m2s-1 at RT, decreasing to 0.253·10-6 m2 s-1 at 450K. In addition, the volume increase upon melting and the thermal expansion of the melt have been determined.

Martin Volz↗

Theory of thermal properties of magnetic materials with unknown entropy

Theoretical approaches to study thermal properties of magnetic materials typically require accurate models of magnetic interactions in order to define the entropy. Here we introduce a complementary approach for examining thermal properties in magnetic systems where an accepted model for such interactions does not exist. In place of a specific model for magnetic interactions, the approach integrates measurements of temperature dependent magnetization of the studied material into a first principles computational scheme. The approach calculates system pressure from thermally disordered microstates that properly incorporate vibrational and spin subsystems at each temperature as well as the coupling between these subsystems. We apply the approach to calculate phonon modes and to investigate the anomalously low thermal expansion of the classical Invar alloy, Fe 0.65 Ni 0.35 . Here, the calculated phonon dispersions for Invar are in excellent agreement with measured data. The Invar thermal expansion is shown to remain small between 50 K and room temperature, consistent with the experimentally observed low thermal expansion value in this same temperature range. This anomalously small thermal expansion is directly connected to a small positive contribution from lattice thermal disorder that is nearly canceled by a large negative magnetic disorder contribution. By contrast, calculations for bcc Fe show a much larger thermal expansion, consistent with experiment, which is dominated by a large contribution from lattice thermal disorder that is reduced only slightly by a small negative contribution from that of magnetism. These findings give insights into the unusual nature of magnetism and spin-lattice coupling in Invar and Fe. In addition, they give promising preliminary support to the presented new methodology as a complementary way to investigate thermal properties of magnetic materials. The success achieved on Invar and Fe motivates future testing of the approach on other magnetic materials.

36 MATERIALS SCIENCE↗

Performance and properties evolution of near-term accident tolerant fuel: Cr-doped UO 2

Chromium-doped UO 2 fuel has received significant interest due to the ability for chromium to produce pellets with large average grain size (>30 μm), which has shown to increase fission gas retention during operation. Sintering of chromium-doped UO 2 pellets was pursued with oxygen potential and sintering atmosphere controlled to tailor the final microstructure of the material. Chromium additions in this study ranged from 750 to 7800 ppm. Cr concentrations were studied pre and post sintering using Inductively Coupled Plasma Optical Emission Spectroscopy (ICP-OES). Effects of chromium content on lattice parameter and microstructure were examined with X-ray diffraction (XRD) and scanning electron microscopy (SEM). Contraction of the UO 2 lattice parameter was observed, as well as enlargement of grain size with increasing chromium content up to 4900 ppm Cr 2 O 3 . In addition, SEM indicated Cr incorporation within the matrix and the formation of chromium oxide precipitates throughout the microstructure at high Cr concentrations. Evaluation of thermophysical properties of Cr-doped UO 2 pellets were conducted up to 1200 °C to illustrate their evolution with increased dopant concentration and microstructural changes. The results show that grain size is maximized at 52 μm with Cr 2 O 3 concentration equal to 4900 ppm; however, grain size decreases at higher Cr 2 O 3 concentrations. No significant changes were observed in specific heat capacity, linear thermal expansion, and coefficient of thermal expansion compared to undoped UO 2 . The thermal conductivity also decreased through the incorporation of Cr 2 O 3 dopants above 750 ppm and is shown to be ~15 % lower than reported UO 2 values.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Graphite/Cyanate Ester Face Sheets for Adaptive Optics

It has been proposed that thin face sheets of wide-aperture deformable mirrors in adaptive-optics systems be made from a composite material consisting of cyanate ester filled with graphite. This composite material appears to offer an attractive alternative to low-thermal-expansion glasses that are used in some conventional optics and have been considered for adaptive-optics face sheets. Adaptive-optics face sheets are required to have maximum linear dimensions of the order of meters or even tens of meters for some astronomical applications. If the face sheets were to be made from low-thermal-expansion glasses, then they would also be required to have thicknesses of the order of a millimeter so as to obtain the optimum compromise between the stiffness needed for support and the flexibility needed to enable deformation to controlled shapes by use of actuators. It is difficult to make large glass sheets having thicknesses less than 3 mm, and 3-mm-thick glass sheets are too stiff to be deformable to the shapes typically required for correction of wavefronts of light that has traversed the terrestrial atmosphere. Moreover, the primary commercially produced candidate low-thermal-expansion glass is easily fractured when in the form of thin face sheets. Graphite-filled cyanate ester has relevant properties similar to those of the low-expansion glasses. These properties include a coefficient of thermal expansion (CTE) of the order of a hundredth of the CTEs of other typical mirror materials. The Young s modulus (which quantifies stiffness in tension and compression) of graphite-filled cyanate ester is also similar to the Young's moduli of low-thermal-expansion glasses. However, the fracture toughness of graphite-filled cyanate ester is much greater than that of the primary candidate low-thermal-expansion glass. Therefore, graphite-filled cyanate ester could be made into nearly unbreakable face sheets, having maximum linear dimensions greater than a meter and thicknesses of the order of a millimeter, that would satisfy the requirements for use in adaptive optics.

Bennett, Harold↗

Cryogenic fiber optic temperature sensor and method of manufacturing the same

This invention teaches the fiber optic sensors temperature sensors for cryogenic temperature range with improved sensitivity and resolution, and method of making said sensors. In more detail, the present invention is related to enhancement of temperature sensitivity of fiber optic temperature sensors at cryogenic temperatures by utilizing nanomaterials with a thermal expansion coefficient that is smaller than the thermal expansion coefficient of the optical fiber but larger in absolute value than the thermal expansion coefficient of the optical fiber at least over a range of temperatures.

Kochergin, Vladimir↗

Volume and density changes of biological fluids with temperature

The thermal expansion of human blood, plasma, ultrafiltrate, and erythrocycte concentration at temperatures in the range of 4-48 C is studied. The mechanical oscillator technique which has an accuracy of 1 x 10 to the -5 th g/ml is utilized to measure fluid density. The relationship between thermal expansion, density, and temperature is analyzed. The study reveals that: (1) thermal expansion increases with increasing temperature; (2) the magnitude of the increase declines with increasing temperature; (3) thermal expansion increases with density at temperatures below 40 C; and (4) the thermal expansion of intracellular fluid is greater than that of extracellular fluid in the temperature range of 4-10 C, but it is equal at temperatures greater than or equal to 40 C.

Hinghofer-Szalkay, H.↗

Properties of Graphite Fiber Reinforced Copper Matrix Composites for Space Power Applications

The thermal and mechanical properties of pitch-based graphite fiber reinforced copper matrix (Gr/Cu) composites usable for space applications such as radiator fins were investigated. Thermal conductivity was measured as a function of fiber volume fraction and architecture. Results showed for unidirectional P-100 Gr/Cu composites, the longitudinal thermal conductivity was nearly independent of fiber volume fraction. Transverse thermal conductivities (perpendicular to the fibers) were strongly affected by the fiber volume fraction with higher volume fractions resulting in lower thermal conductivities. The effect of architecture on thermal conductivity followed the cosine squared law for simple architectures. Insufficient data are available currently to model more complex architectures, but adding fibers in the direction of the heat flow increases the thermal conductivity as low conductivity plies are supplemented by high conductivity plies. Thermal expansion tests were conducted on the Gr fibers and Gr/Cu composites. The results show a considerable thermal expansion mismatch between the fibers and the Cu matrix. The longitudinal thermal expansion showed a strong dependence on the architecture of the Gr/Cu composites. The composites also show a thermal expansion hysteresis. The hysteresis was eliminated by an engineered interface. Mechanical testing concentrated on the dynamic modulus and strength of the composites. The dynamic modulus of the Gr/Cu composites was 305 GPa up to 400 C, a value equivalent to Be. The strengths of the composites were less than expected, but this is attributed to the poor bond across the interface between the Gr fibers and Cu matrix. Testing of composites with an engineered interface is expected to yield strengths nearer the values predicted by the rule of mixtures.

Ellis, David L.↗

Conductive heat spreader and heat sink assembly for optical devices

Matching of coefficient of thermal expansion for heat spreaders and carrier die can facilitate optoelectronic die alignment. In one example, an apparatus comprises a carrier die comprising a first coefficient of thermal expansion, two or more optoelectronic die disposed on the carrier die, and a spreader. The spreader can comprise a second material coefficient of thermal expansion matched to the first coefficient of thermal expansion. Additionally, a thermal interface material is disposed between the spreader and the one or more optoelectronic die.

Doany, Fuad Elias↗

Design and testing of high-performance mini-channel graphite heat exchangers in thermoelectric energy recovery systems

Recent national energy usage studies by Lawrence Livermore National Laboratory in 2015 [1] show that there is approximately 59 Quads (1015 Btu’s) of waste thermal energy throughout various industrial, residential, power generation, and transportation sectors of the U.S. economy. Thermoelectric energy recovery is one important technology for recovering this waste thermal energy in high-temperature industrial, transportation and military energy systems. Thermoelectric generator (TEG) systems in these applications require high performance hot-side and cold-side heat exchangers to provide the critical temperature differential and transfer the required thermal energy. High performance hot-side heat exchangers in these systems are often metal-based due to requirements for high-temperature operation, strength at temperature, corrosion resistance, and chemical stability. However, the generally selected metal-based hot-side heat exchangers (i.e., Inconels, Stainless Steels) suffer from low thermal conductivity, high thermal expansion, and high density, which degrades their thermal performance, leads to high thermal-expansion-driven stresses, and creates relatively high mass/high volume (i.e., low power density) TEG systems that are then difficult to fabricate and integrate into viable energy recovery systems. This paper describes the design and testing of a new, high-temperature minichannel graphite heat exchanger designed for operation up to 500C that is a critical element of a high-power-density TEG power system for aircraft energy recovery. This high-performance graphite heat exchanger represents a new state-of-the-art standard in high-temperature heat exchangers for TEG systems, which provides higher thermal transport, less thermal expansion at operation, lower system level stresses on TE components, and a lighter weight TEG system. This new heat exchanger creates a new design paradigm in TEG system design for terrestrial energy recovery and potential NASA technology infusion into terrestrial energy system applications. This paper will present and discuss the key heat transfer, pressure drop, pumping power analyses and design tradeoffs that created this unique design. Heat transfer and pressure drop modeling was performed with both empirical models based on known heat transfer and friction factor correlations and COMSOL thermal/fluid dynamic modeling of the graphite heat exchanger structure. We will also discuss resulting thermal transport and heat fluxes predicted at the TEG interface level. Heat exchanger performance testing was performed under simulated operating conditions and correlation with test data at the anticipated operating temperature conditions will be presented and discussed.

Shevade, Abhijit↗

The effects of adiabatic and viscous heatings on plumes

The influences of viscous and adiabatic heatings on the transient development of plumes have been assessed by employing the time-dependent convection equations in the extended-Boussinesq limit. Both temperature-dependent and temperature- and pressure-dependent viscosities are employed. For constant thermal expansion of coefficient, the vigor of plume flows is diminished with larger magnitudes of the thermal expansivity. This effect is caused by the local domination of adiabatic decompression over viscous heating inside the developing plume for both the Cartesian and axisymmetric domains. For deep mantle flows a thermal expansivity decreasing with depth is required for thin plume structures to exist. Values of the thermal expansivity contrast, which can promote plume growth, are in accord with estimates from recent studies in seismic equation of state.

Zhao, Wuling↗

Modeling of SiC Lateral Resonant Devices Over a Broad Temperature Range

Finite-element analysis (FEA) modal results of 3C-SiC lateral resonant devices anchored to a Si substrate are presented as resonant frequency versus temperature. The suspended elements are etched from a 2 micron, 3C-SiC film grown at 1600 K on a 500 micron-thick, Si substrate. The analysis includes, temperature-dependent properties, shape change due to volume expansion with temperature, and thermal stress caused by differential thermal expansion of different materials. Two designs are considered: type I has anchor locations close to the geometric centroid and a small shuttle; type 11 has a large shuttle with anchors far from the centroid, The resonant frequency decreases approximately 3.5% over a 1000 K temperature increase for the type-I device, and behaves according to theory. The resonant frequency of the type-11 device decreases by 2% over the first 400 K, then rises slightly over the remaining 600 K. This device deviates from theory because of the high thermal stress induced in the beams. The thermal stress is caused by the differential thermal expansion of the suspended element relative to the substrate. The results show that the device geometry must be properly chosen if the resonant frequency of that device will be used to calculate the temperature coefficient of Young's modulus. These results apply only to resonators of one material on a substrate of a different material.

DeAnna, Russell G.↗