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NASA NTRS2003

Therma1 Conductivity and Durability of Advanced Thermal Barrier Coatings

Thermal barrier coatings (TBCs) will play a crucial role in advanced gas turbine engines because of their ability to further increase engine operating temperature and reduce cooling, thus helping to achieve engine emission and efficiency goals. Future TBCs must be designed with increased phase stability, lower thermal conductivity, and improved sintering and thermal stress resistance in order to effectively protect engine hot-section components. Advanced low conductivity TBCs are being developed at NASA by incorporating multi-component oxide dopants into zirconia-yttria or hafnia-yttria to promote the formation of thermodynamically stable defect clusters within the coating structures. This presentation will primarily focus on thermal conductivity and durability of the novel defect cluster thermal barrier coatings for turbine airfoil and combustor applications, determined by a unique CO2 laser heat-flux approach. The laser heat-flux testing approach emphasizes the real-time monitoring and assessment of the coating thermal conductivity under simulated engine temperature and thermal gradient conditions. The conductivity increase due to coating sintering (and/or phase change) and the conductivity decrease due to coating delamination have been determined under steady-state, cyclic, uniform or non-uniform heat-flux conditions. The coating radiation flux resistance has been evaluated by varying coating thermal gradients, and also by using a laser-heated radiative-flux source. Advanced multi-component TBC systems have been shown to have significantly reduced thermal conductivity and improved high temperature stability due to the nano-sized, low mobility defect clusters associated with the paired rare earth dopant additions. The effect of oxide defect cluster dopants on coating thermal conductivity, thermal stability and furnace cyclic durability will also be discussed. The current low conductivity TBC systems have demonstrated long-term cyclic durability at very high temperatures which is far beyond the baseline ZrO2-Y2O3 capabilities.

Zhu, Dong-Ming↗

NASA NTRS2006

Flexible Fabrics with High Thermal Conductivity for Advanced Spacesuits

This paper describes the effort and accomplishments for developing flexible fabrics with high thermal conductivity (FFHTC) for spacesuits to improve thermal performance, lower weight and reduce complexity. Commercial and additional space exploration applications that require substantial performance enhancements in removal and transport of heat away from equipment as well as from the human body can benefit from this technology. Improvements in thermal conductivity were achieved through the use of modified polymers containing thermally conductive additives. The objective of the FFHTC effort is to significantly improve the thermal conductivity of the liquid cooled ventilation garment by improving the thermal conductivity of the subcomponents (i.e., fabric and plastic tubes). This paper presents the initial system modeling studies, including a detailed liquid cooling garment model incorporated into the Wissler human thermal regulatory model, to quantify the necessary improvements in thermal conductivity and garment geometries needed to affect system performance. In addition, preliminary results of thermal conductivity improvements of the polymer components of the liquid cooled ventilation garment are presented. By improving thermal garment performance, major technology drivers will be addressed for lightweight, high thermal conductivity, flexible materials for spacesuits that are strategic technical challenges of the Exploration

Trevino, Luis A.↗

NASA NTRS2006

Thermal Expansion of Polyurethane Foam

Closed cell foams are often used for thermal insulation. In the case of the Space Shuttle, the External Tank uses several thermal protection systems to maintain the temperature of the cryogenic fuels. A few of these systems are polyurethane, closed cell foams. In an attempt to better understand the foam behavior on the tank, we are in the process of developing and improving thermal-mechanical models for the foams. These models will start at the microstructural level and progress to the overall structural behavior of the foams on the tank. One of the key properties for model characterization and verification is thermal expansion. Since the foam is not a material, but a structure, the modeling of the expansion is complex. It is also exacerbated by the anisoptropy of the material. During the spraying and foaming process, the cells become elongated in the rise direction and this imparts different properties in the rise direction than in the transverse directions. Our approach is to treat the foam as a two part structure consisting of the polymeric cell structure and the gas inside the cells. The polymeric skeleton has a thermal expansion of its own which is derived from the basic polymer chemistry. However, a major contributor to the thermal expansion is the volume change associated with the gas inside of the closed cells. As this gas expands it exerts pressure on the cell walls and changes the shape and size of the cells. The amount that this occurs depends on the elastic and viscoplastic properties of the polymer skeleton. The more compliant the polymeric skeleton, the more influence the gas pressure has on the expansion. An additional influence on the expansion process is that the polymeric skeleton begins to breakdown at elevated temperatures and releases additional gas species into the cell interiors, adding to the gas pressure. The fact that this is such a complex process makes thermal expansion ideal for testing the models. This report focuses on the thermal expansion tests and the response of the microstructure. A novel optical method is described which is appropriate for measuring thermal expansion at high temperatures without influencing the thermal expansion measurement. Detailed microstructural investigations will also be described which show cell expansion as a function of temperature. Finally, a phenomenological model on thermal expansion will be described.

Lerch, Bradley A.↗

NASA NTRS2005

Depth-Penetrating Luminescence Thermography of Thermal- Barrier Coatings

A thermographic method has been developed for measuring temperatures at predetermined depths within dielectric material layers . especially thermal-barrier coatings. This method will help satisfy a need for noncontact measurement of through-the-thickness temperature gradients for evaluating the effectiveness of thermal- barrier coatings designed to prevent overheating of turbine blades, combustor liners, and other engine parts. Heretofore, thermography has been limited to measurement of surface and near-surface temperatures. In the thermographic method that is the immediate predecessor of the present method, a thermographic phosphor is applied to the outer surface of a thermal barrier coating, luminescence in the phosphor is excited by illuminating the phosphor at a suitable wavelength, and either the time dependence of the intensity of luminescence or the intensities of luminescence spectral lines is measured. Then an emissivity-independent surface-temperature value is computed by use of either the known temperature dependence of the luminescence decay time or the known temperature dependence of ratios between intensities of selected luminescence spectral lines. Until now, depth-penetrating measurements have not been possible because light of the wavelengths needed to excite phosphors could not penetrate thermal-barrier coating materials to useful depths. In the present method as in the method described above, one exploits the temperature dependence of luminescence decay time. In this case, the phosphor is incorporated into the thermal-barrier coat at the depth at which temperature is to be measured. To be suitable for use in this method, a phosphor must (1) exhibit a temperature dependence of luminescence decay time in the desired range, (2) be thermochemically compatible with the thermal-barrier coating, and (3) exhibit at least a minor excitation spectral peak and an emission spectral peak, both peaks being at wavelengths at which the thermal-barrier coating is transparent or at least translucent. Conventional thermographic phosphors are not suitable because they are most efficiently excited by ultraviolet light, which does not penetrate thermal- barrier coating materials. (Typical thermal-barrier coating materials include or consist of various formulations of yttria-stabilized zirconia.) Only a small fraction of phosphor candidates have significant excitation at wavelengths long enough (>500 nm) for sufficient penetration of thermal-barrier coatings. One suitable phosphor material . yttria doped with europium (Y2O3:Eu) . has a minor excitation peak at 532 nm and an emission peak at 611 nm. In experiments, this material was incorporated beneath a 100-microns-thick thermal-barrier coating and subjected to excitation and measurement by the luminescence-decay-time technique. These experiments were found to yield reliable temperature values up to 1,100 C. At the time of reporting the information for this article, a search for suitable phosphors other than (Y2O3:Eu) was continuing.

Eldridge, Jeffrey↗

NASA NTRS2011

Investigation of the Mechanical Performance of Compliant Thermal Barriers

Compliant thermal barriers play a pivotal role in the thermal protection systems of advanced aerospace vehicles. Both the thermal properties and mechanical performance of these barriers are critical in determining their successful implementation. Due to the custom nature of many thermal barriers, designers of advanced spacecraft have little guidance as to the design, selection, and implementation of these elements. As part of an effort to develop a more fundamental understanding of the interrelationship between thermal barrier design and performance, mechanical testing of thermal barriers was conducted. Two different types of thermal barriers with several core insulation density levels ranging from 62 to 141 kg/cu m were investigated. Room-temperature compression tests were conducted on samples to determine load performance and assess thermal barrier resiliency. Results showed that the loading behavior of these thermal barriers was similar to other porous, low-density, compliant materials, such as elastomeric foams. Additionally, the insulation density level had a significant non-linear impact on the stiffness and peak loads of the thermal barriers. In contrast, neither the thermal barrier type nor the level of insulation density significantly influenced the room-temperature resiliency of the samples.

DeMange, Jeffrey J.↗

NASA NTRS2019

Challenges of Designing a Passive Thermal Control System for the Astrobotic Peregrine Lunar Lander

The Astrobotic Peregrine is a lunar lander currently undergoing design by Astrobotic Technology with help from NASA through the Lunar Cargo Transportation and Landing by Soft Touchdown (Lunar CATALYST) program. This paper will discuss the challenges of designing a passive thermal control system for the lander, and how the design has evolved from the initial passive concept. These challenges include drastically varying worst hot and worst cold case thermal environments, narrow temperature limits of critical components, limited available locations for spacecraft component mounting, and unexpected changes causing significant thermal impacts. The initial thermal control strategy was to cold bias the spacecraft by thermally coupling all spacecraft components to one mounting deck, which also doubled as a radiator, and using heaters to maintain each component’s temperature above its lower temperature limit when in the cold environments. As the design evolved, this strategy alone became inadequate. As heat dissipations increased and became more varying with the addition of components, the thermal design was changed and additional thermal control technologies added. Thermal control strategies incorporated into the design include dictating the lander orientation in demanding environments, defining locations for critical spacecraft components, limiting component operation when possible, and using technology to create variable thermal contacts. Additional design changes will occur as the design continues to evolve to optimize the most effective thermal control system. The thermal design of Peregrine is still in progress, with Critical Design Review (CDR) scheduled for December 2019.

Mauro, Stephanie↗

NASA NTRSDate not supplied

L'Ralph's Advanced Thermal Model Correlation Using Veritrek

Thermal model correlation uses data from thermal balance tests to better estimate uncertain input parameter values. During the correlation process, input parameters are modified in an iterative manner which can become computationally expensive since this requires that the high-fidelity thermal model be run for each iteration. Depending on the number of thermal balance test points there can be many sets of correlation parameters that satisfy correlation criteria; and having enough data to ascertain the best set of correlation parameters to use, further increases the computational expense. Reduced-order models (ROMs) provide computationally efficient surrogates of high-fidelity models and are often built to reduce development cycle times and cost. By leveraging the speed of reduced-order models and the Correlation Analysis feature in the Veritrek software, the typical computational expense of a traditional thermal model correlation process can be significantly reduced and having access to hundreds of thousands of iteration results provides an advanced means of intelligently determining the best set of correlation parameters to use. The L’Ralph thermal team at NASA Goddard Space Flight Center explored the use of the Veritrek software for their thermal model correlation efforts. The ROM that was created allowed for the variation of 15 input parameters to match 70 temperature sensor readouts from 3 thermal balance plateus and required 125 runs of the high-fidelity Thermal Desktop® model to generate a ROM that could predict the detailed model’s results to within 0.2 K (RMS). The ROM was then used to find dozens of plausible correlation parameter values based on L’Ralph instrument test data within a few seconds. By providing several plausible correlation parameter combinations, Veritrek allowed the thermal team to explore different uncertain parameter value combinations and provided insight into how deterministic each input parameter was. This allowed for a more confident decision on the best set of correlation parameters to use, compared to traditional model correlation techniques. In this presentation, the L’Ralph thermal team will be presenting their experience with the Veritrek software and how the software was utilized to provide additional insights during the correlation process.

Daniel Bae↗

NASA NTRSDate not supplied

L'Ralph's Advanced Thermal Model Correlation Using Veritrek

Daniel Bae↗

NASA NTRSDate not supplied

Development and Application of a Novel Calorimetry Technique for the Study of Lithium-Ion Cell Thermal Runaway

Lithium-ion battery technology is widely used and is attractive due to demonstrated specific energies in the 200-300 W-hr/kg range. The excellent, mass-efficient energy storage capability of lithium-ion batteries has led to their use on many aerospace platforms. However, lithium-ion batteries can exhibit thermal runaway behavior wherein stored electrochemical energy is released rapidly as a result of thermal or mechanical failure, electrochemical abuse, internal or external short circuiting. A single cell undergoing thermal runaway within a battery has the potential to induce thermal runaway in adjacent cells if heat dissipation is not properly managed and can result in a catastrophic failure of the battery. Designing batteries that are resistant to thermal runaway propagation requires an understanding of, not only, total energy yield but also the means by which that energy is liberated from the cell. While Accelerating Rate Calorimetry and other techniques provide total thermal runaway energy yield, they do not provide the fractional breakdown of energy liberated via conduction through the cell casing from that which is vented from the cell as hot gases and effluents. Such data are needed to inform battery thermal design and analysis. To measure the total energy yield, the fraction conducted through the cell casing, and the fraction lost due to gases and effluents, NASA developed Fractional Thermal Runaway Calorimetry (FTRC). Two calorimeters have been developed and demonstrated, the Small-format- and Large-format Fractional Thermal Runaway Calorimeters (S-FTRC and L-FTRC, respectively). The technique has been successfully applied to small- and large-format cells (2.4-3.5 Ah and >100 Ah capacity, respectively) and has given new insights into Li-ion cell thermal runaway. Development of the calorimeters is discussed and results from the initial thermal runaway testing campaigns are presented.

Lithium-Ion Cell↗

NASA NTRSDate not supplied

An Overview of Experiments and Modeling of Polysiloxane-Coated Thermal Protection Systems for Missions to Mars, Titan, and Beyond.

Phenolic Impregnated Carbon Ablator (PICA) gained heritage during the historic Stardust mission, where it successfully returned samples from a comet’s tail and has since been instrumental in delivering payloads to the surface of Mars [1-3]. Most recently, PICA enabled the safe return of samples collected from asteroid Bennu as part of the OSIRIS-REx mission. This rich legacy underscores PICA’s critical role in allowing NASA’s most ambitious exploration missions. However, the friable nature of its phenolic phase presents challenges during handling and pre-launch activities. To mitigate this issue, PICA is coated with a polysiloxane resin system, which serves to suppress particulate dispersion and thereby safeguard spacecraft components. A comprehensive understanding of the polysiloxane resin’s behavior is imperative, as it profoundly shapes the material response of PICA during atmospheric entry by influencing its thermal and oxidative stability. This influence extends to thermocouple plugs embedded within thermal protection systems. These plugs have demonstrated their significance in missions such as Mars Science Laboratory (MSL) and Mars 2020, where the MEDLI and MEDLI2 instrumentation suites delivered in-valuable insights into the performance of thermal protection systems during entry into the Martian atmosphere [4]. Looking ahead, missions such as Dragonfly, set to descend into Titan’s dense atmosphere, aim to leverage advanced sensor technologies to further refine our understanding of thermal protection response [5]. Moreover, thermocouple plugs play an essential role in validating cutting-edge material response models, such as those pioneered under NASA’s Entry Systems Modeling Project (ESM), designed, in-part, to predict the operational integrity of thermal protection systems under the extreme stresses of atmospheric entry. To achieve these modeling goals, ground-based experiments are crucial to provide the foundational data necessary for developing and refining these predictive tools. To this end, an extensive test campaign was conducted at the Hypersonic Materials Environmental Test System (HyMETS) to investigate the high-temperature behavior of the polysiloxane resin in an air environment [6]. These experiments revealed critical phenomena, including the formation of a silicon oxycarbide layer that enhances oxidation resistance, moderates surface temperatures, and alters in-depth thermal response. Building on these findings, subsequent tests were designed to simulate atmospheric entry conditions in reactive gases, such as CO2 and N2, to mimic the environments of Mars and Titan, respectively, as well as non-reactive gases representing the atmospheres of the Ice Giants (Neptune and Uranus). A heating rate dependent decomposition mechanism has been identified for the polysiloxane resin under oxidizing conditions (Fig. 1). In the initial stage, the resin and the underlying thermal protection system undergo pyrolysis, rapidly generating a thin amorphous silicon oxycarbide interwoven with carbonaceous char and residual fibers from PICA. During the second stage, the nascent oxide layer establishes a robust, oxidation-resistant thermal barrier coating, which significantly impedes heat transfer to the underlying carbonaceous char, resulting in a stagnation of the surface temperature. A key factor contributing to this thermal resistance is the low recombination efficiency of atomic oxygen (γ), which further diminishes the heat load on the material’s interior layers [7]. Moreover, as the surface temperature stagnates, the silicon oxycarbide phase separates into distinct regions of silica and free graphite. Ultimately, when the heat flux reaches a critical threshold, a third stage is triggered, leading to the breakdown of the coating through carbothermal reduction, exposing the underlying char layer. This exposure leads to a dramatic surface temperature spike, driven by highly exothermic reactions between atomic oxygen and the char layer, further accelerating material degradation. A detailed mass and heat transfer model of PICA coated with polysiloxane resin was implemented in the Porous material Analysis Toolbox based on OpenFOAM, PATO [8]. The initial stage was considered negligible in this model because the resin decomposition occurs rapidly within a thin surface layer. Instead, the coating was directly considered as an oxygen-resistant thermal barrier coating. For the second stage, the thin amorphous silicon oxycarbide was treated as a pure silica surface to simplify the thermochemical behavior. The model ac-counts for surface equilibrium processes using representative elements of the coating-environment system. For the third stage, specific boundary conditions were developed to estimate the onset and progression of the coating removal. Two-dimensional material response simulations were conducted to compare uncoated and coated PICA using boundary conditions calibrated with HyMETS data. Fig. 2 illustrates that the simulations closely align with experimental data, successfully reproducing measured temperature profiles. This work will include the latest advancements in the coating model, including the calibration of recombination of atomic oxygen at the surface during the second phase. These simulated results will be further validated against additional CO2 data points from HyMETS, reinforcing the models’ predictive capabilities. These mechanisms and their effects on thermal protection systems, including thermochemical behavior and thermocouple probe performance in extreme environments, provide crucial insights for optimizing spacecraft designs that safeguard scientific payload and ensure mission success in future planetary exploration endeavors.

Active Oxidation↗

DOE OSTI2021

Thermal Charging Rate of Composite Wax-Expanded Graphite Phase Change Materials

Phase change materials (PCMs) are valuable for their ability to store heat nearly isothermally around their phase transition temperature. PCMs are at the core of latent heat thermal energy storage (LHTES) systems, which provide the ability to buffer high thermal loads or decouple the time when heating or cooling is needed from when it is produced. Thermal charging and discharging of LHTES systems often employ a constant temperature source, and the rate at which heat can be exchanged is dependent on the thermophysical properties of the PCM. For graphite composite PCMs, the high thermal conductivity of the graphite enables an increased heat transfer rate through the material, but its presence displaces PCM which reduces the effective volumetric latent heat of the composite relative to the pure PCM. This results in a tradeoff between thermal power and volumetric energy storage capacity. The thermal charging rate is the average thermal energy stored in the material for some elapsed time. In this study, composite PCMs of compressed expanded natural graphite (CENG) and n-Octadecane are studied. Samples with varying CENG mass fractions were synthesized and the thermal charging rate was measured under a constant temperature boundary condition. For evaluation of the expanded graphite-PCM composite, one boundary of the material was exposed to a 50°C constant temperature plate, above the 27.5°C melting temperature of the PCM. The melting front progression [mm-s-1] and the thermal charging rate [W-cm-2] of the PCM were determined, and the results were compared with analytical predictions for the 1-D semi-infinite phase change. For CENG addition up to 5.75% mass fraction, a 450% thermal conductivity increase was observed with a 5% decrease in volumetric energy density as compared to pure octadecane. The average thermal charging rate was increased by over 430% for the melt to penetrate a depth of 22 mm. The experimental results matched analytical predictions, indicating that higher CENG fractions can be evaluated using analytical approaches.

Hirschey, Jason↗

DOE OSTI2021

Energy storage systems including thermal storage tanks

Energy storage systems include a heat source and a thermal energy storage system to store thermal energy produced by the heat source. The thermal energy storage system includes a first tank containing a first salt having a first melting temperature and a second tank containing a second salt having a second melting temperature. At least one input conduit is configured for transferring thermal energy from the heat source to the first tank and second tank. A first output conduit is in thermal communication with the first tank. A second output conduit is in thermal communication with the second tank. Additional energy storage systems include a heat booster positioned and configured to add thermal energy to a heated heat transfer fluid prior to reaching a tank containing at least one thermal storage material. Methods include transferring thermal energy from a thermal energy source to a plurality of thermal energy storage tanks.

McKellar, Michael G.↗

DOE OSTI2023

Microscale Imaging of Thermal Conductivity Suppression at Grain Boundaries

Abstract Grain‐boundary engineering is an effective strategy to tune the thermal conductivity of materials, leading to improved performance in thermoelectric, thermal‐barrier coatings, and thermal management applications. Despite the central importance to thermal transport, a clear understanding of how grain boundaries modulate the microscale heat flow is missing, owing to the scarcity of local investigations. Here, thermal imaging of individual grain boundaries is demonstrated in thermoelectric SnTe via spatially resolved frequency‐domain thermoreflectance. Measurements with microscale resolution reveal local suppressions in thermal conductivity at grain boundaries. Also, the grain‐boundary thermal resistance – extracted by employing a Gibbs excess approach – is found to be correlated with the grain‐boundary misorientation angle. Extracting thermal properties, including thermal boundary resistances, from microscale imaging can provide comprehensive understanding of how microstructure affects heat transport, crucially impacting the materials design of high‐performance thermal‐management and energy‐conversion devices.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Controlled High Filler Loading of Functionalized Al{sub 2}O{sub 3}-Filled Epoxy Composites for LED Thermal Management

Thermal management in light-emitting diode (LED) has been extensively researched recently. This study is intended to develop an effective thermally conductive epoxy composite as thermal interface material (TIM) for headlamp LEDs. Silane-functionalized aluminum oxide (Al{sub 2}O{sub 3}) powder of different average particle sizes (44 and 10 µm) was studied for its feasibility as filler at its maximum loading. A detailed comparison of three different methods of particle dispersions, hand-mix, speed-mix and calendaring process (3-roll mill), has been reported. The dispersion of Al{sub 2}O{sub 3} particles, the thermal conductivity and thermal degradation characteristics of the composites were investigated and explained in detail. At 75 wt.% filler loading, 10 and 44 µm Al{sub 2}O{sub 3} achieved composite thermal conductivities of 1.13 and 2.08 W/mK, respectively, which is approximately 528 and 1055% of enhancement with respect to neat epoxy. The package-level thermal performance of the LED employing the Al{sub 2}O{sub 3}-filled TIMs was carried out using thermal transient analysis. The experimental junction-to-ambient thermal resistances (R{sub thJ-A}) achieved were 6.65, 7.24, and 8.63 K/W for Al{sub 2}O{sub 3-44µm}, Al{sub 2}O{sub 3-10µm} and neat epoxy, respectively. The results revealed that the Al{sub 2}O{sub 3-44µm} fillers-filled composite performed better in both material-level and package-level thermal characteristics.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Persistent energy harvesting in the harsh desert environment using a thermal resonance device: Design, testing, and analysis

Thermal fluctuations in the environment are a ubiquitous, yet untapped energy source for harvesting. Our laboratory has introduced the concept of a thermal resonance device for this purpose, with potential to power wireless sensor networks (WSNs), devices embedded into structural elements, and electronics deployed in relatively inaccessible areas. This approach has particular advantages for the desert environment, where conventional energy harvesting devices are severely confounded by frequent sandstorms, extreme temperature and high solar fluence. Herein, we design, fabricate, and test a thermal resonator for the conversion of diurnal temperature fluctuations to electrical power in a harsh desert environment using a thermally conductive phase change composite as a high thermal effusivity material, specifically tuned to the temperature fluctuating environment of Thuwal, Saudi Arabia (22.3095°N, 39.1047°E). The composite consists of a highly porous and thermally conductive nickel foam impregnated with eicosane as a phase change material for enhanced thermal capacity. The high thermal effusivity material is incorporated into a rationally-designed thermal resonance device, which is tested for a period of two weeks in Saudi Arabia, extracting as high as 2 mW from approximately 10 °C diurnal temperature fluctuations. These experimental data provide a test of the theoretical model for the design and operation of the device. Overall, these results highlight the opportunity of employing thermal resonance devices for energy harvesting, particularly in the desert environment.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2021

Prediction of Bi 2 Te 3 -Sb 2 Te 3 Interfacial Conductance and Superlattice Thermal Conductivity Using Molecular Dynamics Simulations

Bismuth telluride (Bi 2 Te 3 ) and its alloys with antimony telluride (Sb 2 Te 3 ) have long been considered to be the best room-temperature bulk thermoelectric (TE) materials. In recent decades, proof-of-concept demonstrations on Bi 2 Te 3 -Sb 2 Te 3 nanostructures have shown high TE performance due to reduction in lattice thermal conductivities. Particularly, ultra-low thermal conductivities have been observed in Bi 2 Te 3 -Sb 2 Te 3 1D superlattices, leading to thermoelectric figures of merit (ZT) as high as 2.4. In contrast, very few computational studies have been performed to provide insight into the phonon transport across these nanostructures. In this work, we use non-equilibrium molecular dynamics simulations with previously developed force fields to simulate thermal transport across Bi 2 Te 3 -Sb 2 Te 3 interfaces and superlattices. We first calculate the thermal conductance associated with a Bi 2 Te 3 -Sb 2 Te 3 interface across a temperature range of 200–400 K. Furthermore, the values are also compared with thermal conductances calculated by a modified Landauer transport formalism using phonon transmission coefficients obtained from the diffuse mismatch model. Our results show that inelastic scattering processes contribute to an increase in interfacial thermal conductance at higher temperatures. Finally, we calculate the thermal conductivities of Bi 2 Te 3 -Sb 2 Te 3 superlattices with varying period lengths from 2 to 18 nm. A minimum thermal conductivity of 0.27 W/mK is observed at a period length of 4 nm, which is attributed to the competition between incoherent and coherent phonon transport regimes. In comparison with previous experimental measurements in the literature, our results show good agreement with respect to the range of thermal conductivity values and the period length corresponding to the minimum superlattice thermal conductivity.

42 ENGINEERING↗

DOE OSTI2014

Thermal conductivity changes upon neutron transmutation of {sup 10}B doped diamond

{sup 10}B doped p-type diamond samples were subjected to neutron transmutation reaction using thermal neutron flux of 0.9 × 10{sup 13} cm{sup −2} s{sup −1} and fast neutron flux of 0.09 × 10{sup 13} cm{sup −2} s{sup −1}. Another sample of epilayer grown on type IIa (110) single crystal diamond substrate was subjected to equal thermal and fast neutron flux of 10{sup 14} cm{sup −2} s{sup −1}. The defects in the diamond samples were previously characterized by different methods. In the present work, thermal conductivity of these diamond samples was determined at room temperature by transient thermoreflectance method. The thermal conductivity change in the samples as a function of neutron fluence is explained by the phonon scattering from the point defects and disordered regions. The thermal conductivity of the diamond samples decreased more rapidly initially and less rapidly for larger neutron fluence. In addition, the thermal conductivity in type IIb diamond decreased less rapidly with thermal neutron fluence compared to the decrease in type IIa diamond subjected to fast neutron fluence. It is concluded that the rate of production of defects during transmutation reaction is slower when thermal neutrons are used. The thermal conductivity of epilayer of diamond subjected to high thermal and fast neutron fluence is associated with the covalent carbon network in the composite structure consisting of disordered carbon and sp{sup 2} bonded nanocrystalline regions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Across-plane thermal characterization of films based on amplitude-frequency profile in photothermal technique

This work develops an amplitude method for the photothermal (PT) technique to analyze the amplitude of the thermal radiation signal from the surface of a multilayered film sample. The thermal conductivity of any individual layer in the sample can be thereby determined. Chemical vapor deposited SiC film samples (sample 1 to 3: 2.5 to 3.5 μm thickness) with different ratios of Si to C and thermally oxidized SiO{sub 2} film (500 nm thickness) on silicon substrates are studied using the amplitude method. The determined thermal conductivity based on the amplitude method is 3.58, 3.59, and 2.59 W/m⋅K for sample 1 to 3 with ±10% uncertainty. These results are verified by the phase shift method, and sound agreement is obtained. The measured thermal conductivity (k) of SiC is much lower than the value of bulk SiC. The large k reduction is caused by the structure difference revealed by Raman spectroscopy. For the SiO{sub 2} film, the thermal conductivity is measured to be 1.68 ± 0.17 W/m⋅K, a little higher than that obtained by the phase shift method: 1.31 ± 0.06 W/m⋅K. Sensitivity analysis of thermal conductivity and interfacial resistance is conducted for the amplitude method. Its weak-sensitivity to the thermal contact resistance, enables the amplitude method to determine the thermal conductivity of a film sample with little effect from the interface thermal resistance between the film and substrate. The normalized amplitude ratio at a high frequency to that at a low frequency provides a reliable way to evaluate the effusivity ratio of the film to that of the substrate.

36 MATERIALS SCIENCE↗