Large-Area Freestanding Graphene Paper for Superior Thermal Management
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Experimental study of the proposed super-thermal-conductor: BAs
Recent calculations predict a super-thermal-conductivity of ~2000 Wm -1 K -1 , comparable to that of diamond, in cubic boron arsenide (BAs) crystals, which may offer inexpensive insulators with super-thermal-conductivity for microelectronic device applications. We have synthesized and characterized here single crystals of BAs with a zinc blende cubic structure and lattice parameters of a = 4.7830(7) Å. A relatively high thermal conductivity of ~200 Wm -1 K -1 is obtained, close to those of best non-carbon crystal insulators, such as SiC, although still an order of magnitude smaller than the value predicted. Based on our XPS, X-ray single crystal diffraction, and Raman scattering results, steps to achieve the predicted super-thermal conductivity in BAs are proposed.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Thermally Insulating, Thermal Shock Resistant Calcium Aluminate Phosphate Cement Composites for Reservoir Thermal Energy Storage
This paper presents the use of hydrophobic silica aerogel (HSA) and hydrophilic fly ash cenosphere (FCS) aggregates for improvements in the thermal insulating and mechanical properties of 100- and 250 °C-autoclaved calcium aluminate phosphate (CaP) cement composites reinforced with micro-glass (MGF) and micro-carbon (MCF) fibers for deployment in medium- (100 °C) and high-temperature (250 °C) reservoir thermal energy storage systems. The following six factors were assessed: (1) Hydrothermal stability of HSA; (2) Pozzolanic activity of the two aggregates and MGF in an alkali cement environment; (3) CaP cement slurry heat release during hydration and chemical reactions; (4) Composite phase compositions and phase transitions; (5) Mechanical behavior; (6) Thermal shock (TS) resistance at temperature gradients of 150 and 225 °C. The results showed that hydrophobic trimethylsilyl groups in trimethylsiloxy-linked silica aerogel structure were susceptible to hydrothermal degradation at 250 °C. This degradation was followed by pozzolanic reactions (PR) of HSA, its dissolution, and the formation of a porous microstructure that caused a major loss in the compressive strength of the composites at 250 °C. The pozzolanic activities of FCS and MGF were moderate, and they offered improved interfacial bonding at cement-FCS and cement-MGF joints through a bridging effect by PR products. Despite the PR of MGF, both MGF and MCF played an essential role in minimizing the considerable losses in compressive strength, particularly in toughness, engendered by incorporating weak HSA. As a result, a FCS/HSA ratio of 90/10 in the CaP composite system was identified as the most effective hybrid insulating aggregate composition, with a persistent compressive strength of more than 7 MPa after three TS tests at a 150 °C temperature gradient. This composite displayed thermal conductivity of 0.28 and 0.35 W/mK after TS with 225 and 150 °C thermal gradients, respectively. These values, below the TC of water (TC water = 0.6 W/mK), were measured under water-saturated conditions for applications in underground reservoirs. However, considering the hydrothermal disintegration of HSA at 250 °C, these CaP composites have potential applications for use in thermally insulating, thermal shock-resistant well cement in a mid-temperature range (100 to 175 °C) reservoir thermal energy storage system.
58 GEOSCIENCES↗
Ultraprecise Studies of the Thermal Expansion Coefficient of Diamond using Backscattering X-ray Diffraction
The linear thermal expansion coefficient of diamond crystals of type IIa and type Ia was measured in the temperature range from 10 to 295 K. Neither negative thermal expansion nor any substantial difference in the thermal expansion coefficient in crystals of the different types were observed. An empirical expression was obtained that approximates the temperature dependence of the thermal expansion coefficient of diamond. The T{sup 3} temperature dependence of a Debye solid holds below {approx}100 K with an accuracy of {approx}10{sup -8} K{sup -1}. A slight increase in the value of the lattice parameter was found for the Ia-type crystal, which suggests lattice dilatation by nitrogen impurity. The measurements were performed using Bragg diffraction in backscattering from diamond crystals of highly monochromatic 23.7 keV x rays with the recently demonstrated high relative accuracy of 1.2 x 10{sup -8} in the determination of the lattice parameter [S. Stoupin and Yu. Shvyd'ko Phys. Rev. Lett. 104 085901 (2010)].
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Thermal conductivity of layered borides: The effect of building defects on the thermal conductivity of TmAlB{sub 4} and the anisotropic thermal conductivity of AlB{sub 2}
Rare earth metal borides have attracted great interest due to their unusual properties, such as superconductivity and f-electron magnetism. A recent discovery attributes the tunability of magnetism in rare earth aluminoborides to the effect of so-called “building defects.” In this paper, we report data for the effect of building defects on the thermal conductivities of α-TmAlB{sub 4} single crystals. Building defects reduce the thermal conductivity of α-TmAlB{sub 4} by ≈30%. At room temperature, the thermal conductivity of AlB{sub 2} is nearly a factor of 5 higher than that of α-TmAlB{sub 4}. AlB{sub 2} single crystals are thermally anisotropic with the c-axis thermal conductivity nearly twice the thermal conductivity of the a-b plane. Temperature dependence of the thermal conductivity near and above room temperature reveals that both electrons and phonons contribute substantially to thermal transport in AlB{sub 2} with electrons being the dominant heat carriers.
36 MATERIALS SCIENCE↗
Enhancing the thermoelectric figure of merit through the reduction of bipolar thermal conductivity with heterostructure barriers
In this paper, we present theoretically that the thermoelectric figure of merit for a semiconductor material with a small band gap can be significantly enhanced near the intrinsic doping regime at high temperatures via the suppression of bipolar thermal conductivity when the minority carriers are selectively blocked by heterostructure barriers. This scheme is particularly effective in nanostructured materials where the lattice thermal conductivity is lowered by increased phonon scatterings at the boundaries, so that the electronic thermal conductivity including the bipolar term is limiting the figure of merit $zT$. We show that $zT$ can be enhanced to above 3 for p-type PbTe, and above 2 for n-type PbTe at 900 K with minority carrier blocking, when the lattice thermal conductivity is as low as 0.3 W/m K.
36 MATERIALS SCIENCE↗
Representing the thermal state in time-dependent density functional theory
Classical molecular dynamics (MD) provides a powerful and widely used approach to determining thermodynamic properties by integrating the classical equations of motion of a system of atoms. Time-Dependent Density Functional Theory (TDDFT) provides a powerful and increasingly useful approach to integrating the quantum equations of motion for a system of electrons. TDDFT efficiently captures the unitary evolution of a many-electron state by mapping the system into a fictitious non-interacting system. In analogy to MD, one could imagine obtaining the thermodynamic properties of an electronic system from a TDDFT simulation in which the electrons are excited from their ground state by a time-dependent potential and then allowed to evolve freely in time while statistical data are captured from periodic snapshots of the system. For a variety of systems (e.g., many metals), the electrons reach an effective state of internal equilibrium due to electron-electron interactions on a time scale that is short compared to electron-phonon equilibration. During the initial time-evolution of such systems following electronic excitation, electron-phonon interactions should be negligible, and therefore, TDDFT should successfully capture the internal thermalization of the electrons. However, it is unclear how TDDFT represents the resulting thermal state. In particular, the thermal state is usually represented in quantum statistical mechanics as a mixed state, while the occupations of the TDDFT wavefunctions are fixed by the initial state in TDDFT. We work to address this puzzle by (A) reformulating quantum statistical mechanics so that thermodynamic expectations can be obtained as an unweighted average over a set of many-body pure states and (B) constructing a family of non-interacting (single determinant) TDDFT states that approximate the required many-body states for the canonical ensemble.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Crystal structure and thermal expansion of a CsCe{sub 2}Cl{sub 7} scintillator
We used single-crystal X-ray diffraction data to determine crystal structure of CsCe{sub 2}Cl{sub 7}. It crystallizes in a P112{sub 1}/b space group with a=19.352(1) Å, b=19.352(1) Å, c=14.838(1) Å, γ=119.87(2)°, and V=4818.6(5) Å{sup 3}. Differential scanning calorimetry measurements combined with the structural evolution of CsCe{sub 2}Cl{sub 7} via X-ray diffractometry over a temperature range from room temperature to the melting point indicates no obvious intermediate solid–solid phase transitions. The anisotropy in the average linear coefficient of thermal expansion of the a axis (21.3×10{sup –6}/°C) with respect to the b and c axes (27.0×10{sup –6}/°C) was determined through lattice parameter refinement of the temperature dependent diffraction patterns. These findings suggest that the reported cracking behavior during melt growth of CsCe{sub 2}Cl{sub 7} bulk crystals using conventional Bridgman and Czochralski techniques may be largely attributed to the anisotropy in thermal expansion. - Graphical abstract: Three-dimensional quadric surface of thermal expansion coefficient of CsCe{sub 2}Cl{sub 7} at room temperature (sphere – isotropic) and near melting point (ellipsoid – anisotropic). - Highlights: • Crystal structure of CsCe{sub 2}Cl{sub 7} was solved through X-ray diffraction. • Linear coefficients of thermal expansion were determined from in-situ XRD in 25–650 °C. • Anisotropy of the a axis with respect to b and c axes (21.3 vs 27.0×10{sup –6}/°C) was found. • No solid–solid phase transitions were observed via XRD and thermal analysis.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Thermal Vacuum and Vibration Testing of the Differential Thermal Expansion Thermal Switch
The Extended Stroke, Reverse Operation, Differential Thermal Expansion (DTE) Thermal Switch (TS) for Extreme Variable Environments uses materials with both positive and negative coefficients of thermal expansion (CTE) arranged in concentric cylinders so that the TS operates passively, opening a gap between interfaces to create a low thermal contact when cold, and closing the gap between interfaces to create a high thermal contact when hot. This paper details the testing of the TS at Marshall Space Flight Center (MSFC) including the vibration (vibe) test, pre-vibe thermal vacuum (t-vac) cycle test, post-vibe t-vac cycle test, and long duration t-vac cycle test. The data collected from the pre- and post-vibe tests are compared to show the impact of the vibe test on performance. The data collected from the long duration test is used to calculate the total thermal contact conductance through the TS interfaces for both ‘on’ (TS closed, during hot plateau) and ‘off’ (TS open, during cold plateau) configurations, and the turndown ratio is also calculated. Challenges experienced throughout testing are also discussed.
Thermal control technology↗
Thermal Vacuum and Vibration Testing of the Differential Thermal Expansion Thermal Switch
The Extended Stroke, Reverse Operation, Differential Thermal Expansion (DTE) Thermal Switch (TS) for Extreme Variable Environments uses materials with both positive and negative coefficients of thermal expansion (CTE) arranged in concentric cylinders so that the TS operates passively, opening a gap between interfaces to create a low thermal contact when cold, and closing the gap between interfaces to create a high thermal contact when hot. This paper details the testing of the TS at Marshall Space Flight Center (MSFC) including the vibration (vibe) test, pre-vibe thermal vacuum (t-vac) cycle test, post-vibe t-vac cycle test, and long duration t-vac cycle test. The data collected from the pre- and post-vibe tests are compared to show the impact of the vibe test on performance. The data collected from the long duration test is used to calculate the total thermal contact conductance through the TS interfaces for both ‘on’ (TS closed, during hot plateau) and ‘off’ (TS open, during cold plateau) configurations, and the turndown ratio is also calculated. Challenges experienced throughout testing are also discussed.
Thermal control technology↗
Thermal conductivity of bulk nanostructured lead telluride
Thermal conductivity of lead telluride with embedded nanoinclusions was examined using Monte Carlo simulations with intrinsic phonon transport properties obtained from first-principles-based lattice dynamics. The nanoinclusion/matrix interfaces were set to completely reflect phonons to model the maximum interface-phonon-scattering scenario. The simulations with the geometrical cross section and volume fraction of the nanoinclusions matched to those of the experiment show that the experiment has already reached the theoretical limit of thermal conductivity. The frequency-dependent analysis additionally identifies that the thermal conductivity reduction is dominantly attributed to scattering of low frequency phonons and demonstrates mutual adaptability of nanostructuring and local disordering.
36 MATERIALS SCIENCE↗
Fast, Accurate, and Reliable Thermal Metrology to Assess the Thermal Resistivity on Small Samples of Thermal Insulation
Developing new insulation materials having a thermal resistivity greater than 69 m K/W (10 hr ft2 °F/Btu/inch) can be appealing for building envelope retrofit and construction of new buildings. Multiple institutions are involved in the development of innovative insulation materials with high thermal resistivity. However, these projects have struggled in the development of new materials due to the difficulty associated with the measurement of small sections of high thermal resistivity materials. As new materials are being developed, the size of each test specimen impacts the cost of development. Given the lack of a reliable method to measure the thermal resistivity on small samples of such materials, we evaluated experimental techniques that can be improved to satisfy the need for testing small sections of high thermal resistivity materials and developed standardized test methods to enable the rapid thermal evaluation of advanced insulation materials. This paper presents the study results and potential techniques for fast, accurate, and reliable effective thermal resistivity measurement on small samples of insulation materials.
Desjarlais, Andre Omer↗
Robust high pressure stability and negative thermal expansion in sodium-rich antiperovskites Na3OBr and Na4OI2
Abstract not provided
Wang, Yonggang↗
Characterization of the thermal conductivity of La 0.95 Sr 0.05 CoO 3 thermoelectric oxide nanofibers
Thermoelectric oxide nanofibers prepared by electrospinning are expected to have reduced thermal conductivity when compared to bulk samples. Measurements of nanofibers’ thermal conductivity is challenging since it involves sophisticated sample preparation methods. In this work, we present a novel method suitable for measurements of thermal conductivity of a single nanofiber. A microelectro-mechanical (MEMS) device has been designed and fabricated to perform thermal conductivity measurements on a single nanofiber. A special Si template was designed to collect and transfer individual nanofibers onto a MEMS device. Pt was deposited by a focused ion beam to reduce the effective length of a prepared nanofiber. La 0.95 Sr 0.05 CoO 3 nanofibers with diameters of 140 nm and 290 nm were studied and characterized using this approach at room temperature. Measured thermal conductivities yielded values of 0.7 W·m -1 ·K -1 and 2.1 W·m -1 ·K -1 , respectively. Our measurements in La 0.95 Sr 0.05 CoO 3 nanofibers confirmed that a decrease of linear dimensions has a profound effect on its thermal conductivity.
36 MATERIALS SCIENCE↗
The thermal decomposition of the benzyl radical in a heated micro-reactor. II. Pyrolysis of the tropyl radical
Cycloheptatrienyl (tropyl) radical, C{sub 7}H{sub 7}, was cleanly produced in the gas-phase, entrained in He or Ne carrier gas, and subjected to a set of flash-pyrolysis micro-reactors. The pyrolysis products resulting from C{sub 7}H{sub 7} were detected and identified by vacuum ultraviolet photoionization mass spectrometry. Complementary product identification was provided by infrared absorption spectroscopy. Pyrolysis pressures in the micro-reactor were roughly 200 Torr and residence times were approximately 100 μs. Thermal cracking of tropyl radical begins at 1100 K and the products from pyrolysis of C{sub 7}H{sub 7} are only acetylene and cyclopentadienyl radicals. Tropyl radicals do not isomerize to benzyl radicals at reactor temperatures up to 1600 K. Heating samples of either cycloheptatriene or norbornadiene never produced tropyl (C{sub 7}H{sub 7}) radicals but rather only benzyl (C{sub 6}H{sub 5}CH{sub 2}). The thermal decomposition of benzyl radicals has been reconsidered without participation of tropyl radicals. There are at least three distinct pathways for pyrolysis of benzyl radical: the Benson fragmentation, the methyl-phenyl radical, and the bridgehead norbornadienyl radical. These three pathways account for the majority of the products detected following pyrolysis of all of the isotopomers: C{sub 6}H{sub 5}CH{sub 2}, C{sub 6}H{sub 5}CD{sub 2}, C{sub 6}D{sub 5}CH{sub 2}, and C{sub 6}H{sub 5}{sup 13}CH{sub 2}. Analysis of the temperature dependence for the pyrolysis of the isotopic species (C{sub 6}H{sub 5}CD{sub 2}, C{sub 6}D{sub 5}CH{sub 2}, and C{sub 6}H{sub 5}{sup 13}CH{sub 2}) suggests the Benson fragmentation and the norbornadienyl pathways open at reactor temperatures of 1300 K while the methyl-phenyl radical channel becomes active at slightly higher temperatures (1500 K).
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Spatially adaptive stochastic methods for fluid–structure interactions subject to thermal fluctuations in domains with complex geometries
We develop stochastic mixed finite element methods for spatially adaptive simulations of fluid–structure interactions when subject to thermal fluctuations. To account for thermal fluctuations, we introduce a discrete fluctuation–dissipation balance condition to develop compatible stochastic driving fields for our discretization. We perform analysis that shows our condition is sufficient to ensure results consistent with statistical mechanics. We show the Gibbs–Boltzmann distribution is invariant under the stochastic dynamics of the semi-discretization. To generate efficiently the required stochastic driving fields, we develop a Gibbs sampler based on iterative methods and multigrid to generate fields with O(N) computational complexity. Our stochastic methods provide an alternative to uniform discretizations on periodic domains that rely on Fast Fourier Transforms. To demonstrate in practice our stochastic computational methods, we investigate within channel geometries having internal obstacles and no-slip walls how the mobility/diffusivity of particles depends on location. Our methods extend the applicability of fluctuating hydrodynamic approaches by allowing for spatially adaptive resolution of the mechanics and for domains that have complex geometries relevant in many applications.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Co-dependent microstructural evolution pathways in metastable d-ferrite in cast austenitic stainless steels during thermal aging
Cast austenitic stainless steels (CASS) are excellent alloys because they combine high corrosion resistance with high strength and toughness. However, they are susceptible to embrittlement upon long-term thermal aging at elevated temperatures. Thus, the microstructural evolution pathways during thermal aging need to be understood to predict and potentially prevent embrittlement. Atom probe tomography was used to identify and quantify the microstructural evolution pathways of the d-ferrite in different CASS alloys aged for up to 10,000 hours at temperatures between 290 °C and 400 °C. The four steels – CF8, CF8M, CF3, and CF3M – which vary by Mo and C concentration, each experienced spinodal decomposition of the d-ferrite, and precipitation of G-phase clusters and Cu clusters attached to the G-phase. There were large differences in the extent of these features due to their Mo and C concentration. Using radial distribution function analysis, the interactions of constituent elements was found to determine the evolution of these features, with Mo and C specifically influencing the movement of Cr, Ni, Si, Mn, and Cu atoms due to their relative miscibility with these elements. The results will help inform predictive models for the use of duplex stainless steels for extended operation at high temperatures.
Duplex stainless steel, Aging, Spinodal decomposit↗
Steady and unsteady calculations on thermal striping phenomena in triple-parallel jet
The phenomenon of thermal striping is encountered in liquid metal cooled fast reactors (LMFR), in which temperature fluctuation due to convective mixing between hot and cold fluids can lead to a possibility of crack initiation and propagation in the structure due to high cycle thermal fatigue. Using sodium experiments of parallel triple jets configuration performed by Japan Atomic Energy Agency (JAEA) as benchmark, numerical simulations were carried out to evaluate the temperature fluctuation characteristics in fluid and the transfer characteristics of temperature fluctuation from fluid to structure, which is important to assess the potential thermal fatigue damage. In this study, both steady (RANS) and unsteady (URANS, LES) methods were applied to predict the temperature fluctuations of thermal striping. The parametric studies on the effects of mesh density and boundary conditions on the accuracy of the overall solutions were also conducted. The velocity, temperature and temperature fluctuation intensity distribution were compared with the experimental data. As expected, steady calculation has limited success in predicting the thermal–hydraulic characteristics of the thermal striping, highlighting the limitations of the RANS approach in unsteady heat transfer simulations. The unsteady results exhibited reasonably good agreement with experimental results for temperature fluctuation intensity, as well as the average temperature and velocity components at the measurement locations.
Yu, Y. Q.↗