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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Thermal and electronic charge transport in bulk nanostructured Zr{sub 0.25}Hf{sub 0.75}NiSn composites with full-Heusler inclusions

Bulk Zr{sub 0.25}Hf{sub 075}NiSn half-Heusler (HH) nanocomposites containing various mole fractions of full-Heusler (FH) inclusions were prepared by solid state reaction of pre-synthesized HH alloy with elemental Ni at 1073 K. The microstructures of spark plasma sintered specimens of the HH/FH nanocomposites were investigated using transmission electron microscopy and their thermoelectric properties were measured from 300 K to 775 K. The formation of coherent FH inclusions into the HH matrix arises from solid-state Ni diffusion into vacant sites of the HH structure. HH(1-y)/FH(y) composites with mole fraction of FH inclusions below the percolation threshold, y{approx}0.2, show increased electrical conductivity, reduced Seebeck coefficient and increased total thermal conductivity arising from gradual increase in the carrier concentration for composites. A drastic reduction ({approx}55%) in {kappa}{sub l} was observed for the composite with y=0.6 and is attributed to enhanced phonon scattering due to mass fluctuations between FH and HH, and high density of HH/FH interfaces. - Graphical abstract: Large reduction in the lattice thermal conductivity of bulk nanostructured half-Heusler/full-Heusler (Zr{sub 0.25}Hf{sub 075}NiSn/ Zr{sub 0.25}Hf{sub 075}Ni{sub 2}Sn) composites, obtained by solid-state diffusion at 1073 K of elemental Ni into vacant sites of the half-Heusler structure, arising from the formation of regions of spinodally decomposed HH and FH phases with a spatial composition modulation of {approx}2 nm. Highlights: > Bulk composites from solid state transformation of half-Heusler matrix through Ni diffusion. > Formation of coherent phase boundaries between half-Heusler matrix and full-Heusler inclusion. > Alteration of thermal and electronic transports with increasing full-Heusler inclusion. > Enhanced phonon scattering at half-Heusler/ full-Heusler phase boundaries.

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

Thermal Interface Conductance Between Aluminum and Silicon by Molecular Dynamics Simulations

The thermal interface conductance between Al and Si was simulated by a non-equilibrium molecular dynamics method. In the simulations, the coupling between electrons and phonons in Al are considered by using a stochastic force. The findings demonstrate the size dependence of the interface thermal conductance and the effect of electron–phonon coupling on the interface thermal conductance. To understand the mechanism of interface resistance, the vibration power spectra are calculated. We postulate that the atomic level disorder near the interface is an important aspect of interfacial phonon transport, which leads to a modification of the phonon states near the interface. There, the vibrational spectrum near the interface greatly differs from the bulk. This change in the vibrational spectrum affects the results predicted by AMM and DMM theories and indicates new physics is involved with phonon transport across interfaces.

42 ENGINEERING↗
DOE OSTI2019

Effects of electron-phonon coupling and electronic thermal conductivity in high energy molecular dynamics simulations of irradiation cascades in nickel

The two-temperature model has been applied to investigate the effects of the electronic subsystem on 150 keV Ni ion cascades in nickel using molecular dynamics simulation. We explore the effects of the magnitude of the electron-phonon coupling and the electronic thermal conductivity on defect production and cluster formation. It has been found that stronger electron-phonon coupling allows larger and more rapid energy feedback to the atomic subsystem, leading to reduction of number of point defects and suppression of the formation of larger defect clusters. It was observed that larger electronic thermal conductivity results in slightly increased number of point defects and larger size vacancy clusters. The latter takes place because of suppression of point defects recombination in faster cooling areas of initial damage.

Zarkadoula, Eva↗
DOE OSTI2015

Thermal conductance measurements of bolted copper joints for SuperCDMS

Joint thermal conductance testing has been undertaken for bolted copper to copper connections from 60 mK to 26 K. This testing was performed to validate an initial design basis for the SuperCDMS experiment, where a dilution refrigerator will be coupled to a cryostat via multiple bolted connections. Copper used during testing was either gold plated or passivated with citric acid to prevent surface oxidation. Results obtained are well fit by a power law regression of joint thermal conductance to temperature and match well with data collected during a literature review.

Schmitt, R.↗
DOE OSTI2015

A parallel multi-domain solution methodology applied to nonlinear thermal transport problems in nuclear fuel pins

This paper describes an efficient and nonlinearly consistent parallel solution methodology for solving coupled nonlinear thermal transport problems that occur in nuclear reactor applications over hundreds of individual 3D physical subdomains. Efficiency is obtained by leveraging knowledge of the physical domains, the physics on individual domains, and the couplings between them for preconditioning within a Jacobian Free Newton Krylov method. Details of the computational infrastructure that enabled this work, namely the open source Advanced Multi-Physics (AMP) package developed by the authors is described. Details of verification and validation experiments, and parallel performance analysis in weak and strong scaling studies demonstrating the achieved efficiency of the algorithm are presented. Furthermore, numerical experiments demonstrate that the preconditioner developed is independent of the number of fuel subdomains in a fuel rod, which is particularly important when simulating different types of fuel rods. Finally, we demonstrate the power of the coupling methodology by considering problems with couplings between surface and volume physics and coupling of nonlinear thermal transport in fuel rods to an external radiation transport code.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Solid-state thermal behavior and stability studies of theophylline-citric acid cocrystals prepared by neat cogrinding or thermal treatment

To investigate the thermal behavior of cocrystal formed between anhydrous theophylline (TP) and anhydrous citric acid (CA) by neat manual cogrinding or thermal treatment, DSC and FTIR microspectroscopy with curve-fitting analysis were applied. The physical mixture and 60-min ground mixture were stored at 55{+-}0.5 Degree-Sign C/40{+-}2% RH condition to determine their stability behavior. Typical TP-CA cocrystals were prepared by slow solvent evaporation method. Results indicate that the cogrinding process could gradually induce the cocrystal formation between TP and CA. The IR spectral peak shift from 3495 to 3512 cm{sup -1} and the stepwise appearance of several new IR peaks at 1731, 1712, 1676, 1651, 1557 and 1265 cm{sup -1} with cogrinding time suggest that the mechanism of TP-CA cocrystal formation was evidenced by interacting TP with CA through the intermolecular O-H{center_dot}{center_dot}{center_dot}O hydrogen bonding. The stability of 60-min ground mixture of TP-CA was confirmed at 55{+-}0.5 Degree-Sign C/40{+-}2% RH condition over a storage time of 60 days. - Garphical abstract: Cogrinding, thermal and solvent-evaporation methods might easily induce the theophylline-citric acid cocrystal formation. Highlights: Black-Right-Pointing-Pointer Cogrinding process could gradually induce the cocrystal formation between TP and CA. Black-Right-Pointing-Pointer The TP-CA cocrystal was formed through the intermolecular O-H{center_dot}{center_dot}{center_dot}O hydrogen bonding. Black-Right-Pointing-Pointer The 60-min TP-CA ground mixture was similar to the solvent-evaporated cocrystal. Black-Right-Pointing-Pointer The thermal-induced TP-CA cocrystal formation was confirmed by pre-heating the physical mixture to 152 Degree-Sign C. Black-Right-Pointing-Pointer The 60-min TP-CA ground mixture was stable at accelerated condition over a storage time of 60 days.

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

Flexible all-carbon photovoltaics with improved thermal stability

The structurally robust nature of nanocarbon allotropes, e.g., semiconducting single-walled carbon nanotubes (SWCNTs) and C{sub 60}s, makes them tantalizing candidates for thermally stable and mechanically flexible photovoltaic applications. However, C{sub 60}s rapidly dissociate away from the basal of SWCNTs under thermal stimuli as a result of weak intermolecular forces that “lock up” the binary assemblies. Here, we explore use of graphene nanoribbons (GNRs) as geometrically tailored protecting layers to suppress the unwanted dissociation of C{sub 60}s. The underlying mechanisms are explained using a combination of molecular dynamics simulations and transition state theory, revealing the temperature dependent disassociation of C{sub 60}s from the SWCNT basal plane. Our strategy provides fundamental guidelines for integrating all-carbon based nano-p/n junctions with optimized structural and thermal stability. External quantum efficiency and output current–voltage characteristics are used to experimentally quantify the effectiveness of GNR membranes under high temperature annealing. Further, the resulting C{sub 60}:SWCNT:GNR ternary composites display excellent mechanical stability, even after iterative bending tests. - Graphical abstract: The incorporation of solvent resistant, mechanically flexible and electrically addressable 2-D soft graphene nanoribbons facilitates the assembly of photoconductive carbon nano-p/n junctions for thermally stable and flexible photovoltaic cells.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Spectrally Selective Mirrors with Combined Optical and Thermal Benefit for Photovoltaic Module Thermal Management

Waste heat generated during daytime operation of a solar module will raise its temperature and reduce cell efficiency. In addition to thermalization and carrier recombination, one major source of excess heat in modules is the parasitic absorption of light with sub-bandgap energy. Parasitic absorption can be prevented if sub-bandgap radiation is reflected away from the module. We report on the design considerations and projected changes to module energy yield for photonic reflectors capable of reflecting a portion of sub-bandgap radiation while maintaining or improving transmission of light with energy greater than the semiconductor bandgap. Using a previously developed, self-consistent opto-electro-thermal finite-element simulation, we calculate the total additional energy generated by a module, including various photonic reflectors, and decompose these benefits into thermal and optical effects. We show that the greatest total energy yield improvement comes from photonic mirrors designed for the outside of the glass, but that mirrors placed between the glass and the encapsulant can have significant thermal benefit. We then show that optimal photonic mirror design requires consideration of all angles of incidence, despite unequal amounts of radiation arriving at each angle. We find that optimized photonic mirrors will be omnidirectional in the sense that they have beneficial performance, regardless of the angle of incidence of radiation. By fulfilling these criteria, photonic mirrors can be used at different geographic locations or different tilt angles than their original optimization conditions with only marginal changes in performance. We show designs that improve energy output in Golden, Colorado by 3.7% over a full year. This work demonstrates the importance of considering real-world irradiance and weather conditions when designing optical structures for solar applications.

14 SOLAR ENERGY↗
DOE OSTI2015

Negative thermal expansion in functional materials: controllable thermal expansion by chemical modifications

Negative thermal expansion (NTE) is an intriguing physical property of solids, which is a consequence of a complex interplay among the lattice, phonons, and electrons. Interestingly, a large number of NTE materials have been found in various types of functional materials. In the last two decades good progress has been achieved to discover new phenomena and mechanisms of NTE. In the present review article, NTE is reviewed in functional materials of ferroelectrics, magnetics, multiferroics, superconductors, temperature-induced electron configuration change and so forth. Zero thermal expansion (ZTE) of functional materials is emphasized due to the importance for practical applications. The NTE functional materials present a general physical picture to reveal a strong coupling role between physical properties and NTE. There is a general nature of NTE for both ferroelectrics and magnetics, in which NTE is determined by either ferroelectric order or magnetic one. In NTE functional materials, a multi-way to control thermal expansion can be established through the coupling roles of ferroelectricity-NTE, magnetism-NTE, change of electron configuration-NTE, open-framework-NTE, and so on. Chemical modification has been proved to be an effective method to control thermal expansion. Finally, challenges and questions are discussed for the development of NTE materials. There remains a challenge to discover a “perfect” NTE material for each specific application for chemists. The future studies on NTE functional materials will definitely promote the development of NTE materials.

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

Superior thermoelectric performance in PbTe-PbS pseudo-binary. Extremely low thermal conductivity and modulated carrier concentration

Lead chalcogenides have exhibited their irreplaceable role as thermoelectric materials at the medium temperature range, owing to highly degenerate electronic bands and intrinsically low thermal conductivities. PbTe-PbS pseudo-binary has been paid extensive attentions due to the even lower thermal conductivity which originates largely from the coexistence of both alloying and phase-separated precipitations. To investigate the competition between alloying and phase separation and its pronounced effect on the thermoelectric performance in PbTe-PbS, we systematically studied Spark Plasma Sintered (SPSed), 3 at% Na- doped (PbTe) 1-x (PbS)x samples with x=10%, 15%, 20%, 25%, 30% and 35% by means of transmission electron microscopy (TEM) observations and theoretical calculations. Corresponding to the lowest lattice thermal conductivity as a result of the balance between point defect- and precipitates- scattering, the highest figure of merit ZT~2.3 was obtained at 923 K when PbS phase fraction x is at 20%. The consistently lower lattice thermal conductivities in SPSed samples compared with corresponding ingots, resulting from the powdering and follow-up consolidation processes, also contribute to the observed superior ZT. Notably, the onset of carrier concentration modulation ~600 K due to excessive Na’s diffusion and re-dissolution leads to the observed saturations of electrical transport properties, which is believed equally crucial to the outstanding thermoelectric performance of SPSed PbTe-PbS samples.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Thermal generation of spin current in epitaxial CoFe 2 O 4 thin films

The longitudinal spin Seebeck effect (LSSE) has been investigated in high-quality epitaxial CoFe 2 O 4 (CFO) thin films. The thermally excited spin currents in the CFO films are electrically detected in adjacent Pt layers due to the inverse spin Hall effect (ISHE). The LSSE signal exhibits a linear increase with increasing temperature gradient, yielding a LSSE coefficient of –100 nV/K at room temperature. The temperature dependence of the LSSE is investigated from room temperature down to 30 K, showing a significant reduction at low temperatures, revealing that the total amount of thermally generated magnons decreases. Moreover, we demonstrate that the spin Seebeck effect is an effective tool to study the magnetic anisotropy induced by epitaxial strain, especially in ultrathin films with low magnetic moments.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Effects of basal-plane thermal conductivity and interface thermal conductance on the hot spot temperature in graphene electronic devices

In this study, electrostatic force microscopy and scanning thermal microscopy are employed to investigate the electric transport and localized heating around defects introduced during transfer of graphene grown by chemical vapor deposition to an oxidized Si substrate. Numerical and analytical models are developed to explain the results based on the reported basal-plane thermal conductivity, κ, and interfacial thermal conductance, G , of graphene and to investigate their effects on the peak temperature. Irrespective of the κ values, increasing G beyond 4 × 10 7 W m –2 K –1 can reduce the peak temperature effectively for graphene devices made on sub-10 nm thick gate dielectric, but not for the measured device made on 300-nm-thick oxide dielectric, which yields a cross-plane thermal conductance ( G ox ) much smaller than the typical G of graphene. In contrast, for typical G values reported for graphene, increasing κ from 300 W m –1 K –1 toward 3000 W m –1 K –1 is effective in reducing the hot spot temperature for the 300-nm-thick oxide devices but not for the sub-10 nm gate dielectric case, because the heat spreading length (l) can be appreciably increased relative to the micron-scale localized heat generation spot size ( r 0 ) only when the oxide layer is sufficiently thick. As such, enhancement of κ increases the vertical heat transfer area above the gate dielectric only for the thick oxide case. In all cases considered, the hot spot temperature is sensitive to varying G and κ only when the G / G ox ratio and r 0 /l ratio are below about 5, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Thermal expansion coefficients of high thermal conducting BAs and BP materials

Recently reported very high thermal conductivities in cubic boron arsenide (BAs) and boron phosphide (BP) crystals could potentially provide a revolutionary solution in the thermal management of high power density devices. To fully facilitate such an application, the compatible coefficient of thermal expansion (CTE) between the heat spreader and the device substrate, in order to minimize the thermal stress, needs to be considered. Here, we report our experimental CTE studies of BAs and BP in the temperature range from 100 K to 1150 K, through a combination of X-ray single crystal diffraction and neutron powder diffraction. Here, we demonstrated that the room temperature CTEs, 3.6 ± 0.15 × 10 –6 /K for BAs and 3.2 ± 0.2 × 10 –6 /K for BP, are more compatible with most of the semiconductors including Si and GaAs, in comparison with diamond, and thus could be better candidates for the future heat spreader materials in power electronic devices.

36 MATERIALS SCIENCE↗