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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS2000

Solid-Liquid Interface Characterization Hardware: Advanced Technology Development (ATD)

This ATD has the goal of enabling the integration of three separate measurement techniques to characterize the solid-liquid interface of directionally solidified materials in real-time. Arrays of film-based metal thermocouple elements are under development along with compact Seebeck furnaces suitable for interfacing with separately developed X-ray Transmission Microscopes. Results of applying film arrays to furnace profiling are shown, demonstrating their ability to identify a previously undetected hardware flaw in the development of a second-generation compact furnace. Results of real-time furnace profiling also confirmed that the compact furnace design effectively isolates the temperature profiles in two halves of the furnace, a necessary feature. This isolation had only been inferred previously from the characteristics of Seebeck data reported. Results from a 24-thermocouple array successfully monitoring heating and isothermal cooling of a tin sample are shown. The importance of non-intrusion by the arrays, as well as furnace design, on the profiling of temperature gradients is illustrated with example measurements. Further developments underway for effectively combining all three measurements are assessed in terms of improved x-ray transmission, increased magnification, integral arrays with minimum intrusion, integral scales for velocity measurements and other features being incorporated into the third generation Seebeck furnace under construction.

Peters, Palmer N.↗
DOE OSTI2023

Enhanced thermoelectric performance via quantum confinement in a metal oxide semiconductor field effect transistor for thermal management

Abstract The performance of thermoelectric devices is gauged by the dimensionless figure of merit $${{{{{\boldsymbol{ZT}}}}}}$$ ZT . Improving $${{{{{\boldsymbol{ZT}}}}}}$$ ZT has proven to be a formidable challenge given the interdependence of its constitutive quantities, namely Seebeck coefficient, electrical conductivity, thermal conductivity, and temperature. Here, we use quantum confinement to decouple Seebeck coefficient and electrical conductivity to demonstrate an order of magnitude quantum-based enhancement to the thermoelectric figure of merit $${{{{{\boldsymbol{ZT}}}}}}$$ ZT in complimentary metal-oxide-semiconductor field-effect transistors. While most quantum-based enhancement is done through physical confinement using two-dimensional materials, our approach uses electrical confinement. Because of this, our device is more robust than the two-dimensional materials currently used. We further articulate that improvement by as much as a factor of 50 could be achieved in a practical setting. Our approach further provides a path for monolithic integration of on-chip coolers and energy scavengers with virtually no deviation from the fabrication flow of standard electronics.

Oxandale, Samuel W. (ORCID:0000000207484066)↗
DOE OSTI2025

Nonequilibrium steady-state thermoelectrics of Kondo-correlated quantum dots

The transport across a Kondo-correlated quantum dot coupled to two leads with independent temperatures and chemical potentials is studied using a controlled nonperturbative, and in this sense numerically exact, treatment based on a hybrid numerical renormalization group combined with time-dependent density matrix renormalization group (NRG-tDMRG). In the Kondo regime, for sufficiently large fixed voltage bias V ≳ T K , with T K the Kondo temperature, we find a peak in the conductance vs the temperature gradient Δ⁢T = T R - T L across left and right lead. Focusing then on zero voltage bias but finite ΔT far beyond linear response, we reveal the dependence of the characteristic zero-bias conductance on the individual lead temperatures. Here, we find that the finite-Δ⁢T data behaves quantitatively similar to linear response with an effective equilibrium temperature derived from the different lead temperatures. The regime of sign changes in the Seebeck coefficient, signaling the presence of Kondo correlations, and its dependence on the individual lead temperatures provide a complete picture of the Kondo regime in the presence of finite-temperature gradients. The results from the zero-bias conductance and Seebeck coefficient studies unveil an approximate “Kondo circle” in the T L /T R plane as the regime within which the Kondo correlations dominate. We also study the heat current and the corresponding heat conductance vs finite Δ⁢T. We provide a polynomial fit for our numerical results for the thermocurrent as a function of the individual lead temperatures, which may be used to fit experimental data in the Kondo regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1998

Study of Interesting Solidification Phenomena on the Ground and in Space (MEPHISTO)

Real-time Seebeck voltage variations in a Sn-Bi melt during directional solidification in the MEPHISTO spaceflight experiment flown on the USMP-3 mission, can be correlated with well characterized thruster firings and an Orbiter Main System (OMS) burn. The Seebeck voltage measurement is related to the response of the instantaneous average melt composition at the melt-crystal interface. This allowed us to make a direct comparison of numerical simulations with the experimentally obtained Seebeck signals. Based on the results of preflight and real-time computations, several well-defined thruster firing events were programmed to occur at specific times during the experiment. In particular, we simulated the effects of the thruster firings on melt and crystal composition in a directionally solidifying Sn-Bi alloy. The relative accelerations produced by the firings were simulated by impulsive accelerations of the same magnitude, duration and orientation as the requested firings. A comparison of the simulation results with the Seebeck signal indicates that there is a good agreement between the two. This unique opportunity allows us, for the first time, to quantitatively characterize actual g-jitter effects on an actual crystal growth experiment and to properly calibrate our models of g-jitter effects on crystal growth.

Favier, J.-J.↗
NASA NTRS1999

Study of Interesting Solidification Phenomena on the Ground and in Space (MEPHISTO)

Real-time Seebeck voltage variations in a Sn-Bi melt during directional solidification in the MEPHISTO spaceflight experiment flown on the USMP-3 mission, have been correlated with well-characterized thruster firings and an Orbiter Main System (OMS) burn. The Seebeck voltage measurement is related to the response of the instantaneous average melt composition at the melt-crystal interface. This allowed us to make a direct comparison of numerical simulations with the experimentally obtained Seebeck signals. Based on the results of preflight and real-time computations, several well-defined thruster firing events were programmed to occur at specific times during the experiment. In particular, we simulated the effects of the thruster firings on melt and crystal composition in a directionally solidifying Sn-Bi alloy. The relative accelerations produced by the firings were simulated by impulsive accelerations of the same magnitude, duration and orientation as the requested firings. A comparison of the simulation results with the Seebeck signal indicates that there is a good agreement between the two. This unique opportunity allows us to make the first quantitative characterization of actual g-jitter effects on an actual crystal growth experiment and to calibrate our models of g-jitter effects on crystal growth.

Alexander, J. Iwan D.↗
DOE OSTI2025

Effects of an External Magnetic Field on Keyhole Mode Laser Melting of 316 Stainless Steel

Keyhole-mode laser melting is an efficient method for joining or cutting large, thick components, but controlling keyhole depth and fluctuations has remained challenging. Applying an external magnetic field can control melt pool flows and indirectly influence keyhole morphology and dynamics. The induced Lorentz force, comprising Seebeck and damping components, plays a crucial role in the melt pool dynamics, depending on temperature gradient, flow rates, and magnetic field orientation and magnitude. This research investigates the effects of an external magnetic field on keyhole behavior during laser spot melting of 316 stainless steel using synchronized high-speed synchrotron X-ray and thermal imaging. Findings revealed that a longitudinal magnetic field (120 mT) increased keyhole depth but exacerbated lateral fluctuations, resulted in a 20% increase in the melt pool temperature gradient and a 27% decrease in cooling rate. Conversely, a transverse magnetic field (760 mT) reduced keyhole depth and improved porosity formation. The findings suggest that a decrease in keyhole depth correlates with a decrease in fluctuations, and vice versa. These insights enhance understanding of external magnetic fields’ impact on laser melting, with implications for improving part quality.

Alamdari, Aslan Bafahm [The Ohio State Univ., Colu↗
DOE OSTI2023

Topological Nernst and topological thermal Hall effect in rare-earth kagome ScMn 6 Sn 6

Thermal and thermoelectric measurements are known as powerful tools to uncover the physical properties of quantum materials due to their sensitivity towards the scattering and chirality of heat carriers. We use these techniques to confirm the presence of momentum and real-space topology in ScMn 6 Sn 6 . There is an unconventional dramatic increase in the Seebeck coefficient on entering the transverse conical spiral (TCS) state below $T$ = 200 K, suggesting an unusual scattering of heat carriers. In addition, the observed anomalous thermal Hall effect and the anomalous Nernst effect indicate nonzero Berry curvature in k space. Furthermore, we identify a significant topological contribution to the thermal Hall and Nernst signals in the TCS phase revealing the impacts of real-space Berry curvature. We discuss the presence of the topological thermal Hall effect and topological Nernst effect in the diverse HfFe 6 Ge 6 family. In conclusion, this study illustrates the importance of transverse thermal and thermoelectric measurements to investigate the origin of topological transport in the noncoplanar magnetic phases in this family of kagome metals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Alloying Effects on the Transport Properties of Refractory High-entropy Alloys

Additive Manufacturing (AM) has opened new frontiers for the design of refractory high-entropy alloys (HEAs) for high-temperature applications. The thermal conductivity of the AM feedstock is among the most important thermo-physical properties that control the melting and solidification process. Despite its significance, there remains a notable gap in both computational and experimental research concerning the thermal conductivity of HEAs. Here, we use density functional theory (DFT) to systematically investigate the alloying effects on the transport properties of Ti-Cr-Mo-W-V-Nb-Ta RHEAs, including electrical and thermal conductivities and Seebeck coefficient. The relaxation time of charge carriers is a key underlying parameter determining thermal conductivity that is exceedingly challenging to predict from first principles alone, and we thus follow the approach by Mukherjee, Satsangi, and Singh [Chem Mater 32, 6507 (2022)] to optimize the relaxation time for RHEAs. Here we validated thermal conductivity predictions on elemental solids, binary and ternary alloys, and RHEAs and compared them against thermodynamic (CALPHAD) predictions and our experiments with good correlations. To understand observed trends in thermal conductivity, we assessed the phase stability, electronic structure, phonon, and intrinsic- and tensile strength of down-selected RHEAs. Our electronic structure and phonon results connect well with the observed compositional trends for thermal transport in RHEAs. Our DFT assessment and CALPHAD predictions provide a unique design guide for RHEAs with tailored thermal conductivity, a critical consideration for AM and thermal-management applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Enhancing the Conductivity and Thermoelectric Performance of Semicrystalline Conducting Polymers through Controlled Tie Chain Incorporation

Abstract Conjugated polymers are promising materials for thermoelectric applications, however, at present few effective and well‐understood strategies exist to further advance their thermoelectric performance. Here a new model system is reported for a better understanding of the key factors governing their thermoelectric properties: aligned, ribbon‐phase poly[2,5‐bis(3‐dodecylthiophen‐2‐yl)thieno[3,2‐b]thiophene] (PBTTT) doped by ion‐exchange doping. Using a range of microstructural and spectroscopic methods, the effect of controlled incorporation of tie‐chains between the crystalline domains is studied through blending of high and low molecular weight chains. The tie chains provide efficient transport pathways between crystalline domains and lead to significantly enhanced electrical conductivity of 4810 S cm −1 , which is not accompanied by a reduction in Seebeck coefficient or a large increase in thermal conductivity. Respectable power factors of 173 µW m −1 K −2 are demonstrated in this model system. The approach is generally applicable to a wide range of semicrystalline conjugated polymers and could provide an effective pathway for further enhancing their thermoelectric properties and overcome traditional trade‐offs in optimization of thermoelectric performance.

Chemistry↗
DOE OSTI2021

Effects of aluminum content on thermoelectric performance of Al x CoCrFeNi high-entropy alloys

Introducing a non-regular distribution in the mass and bonding by including distinctly different elements can reduce the phonon transport even within structurally well-ordered materials. These distributions are a quality of all high-entropy alloys (HEAs), however the inclusion of aluminum in Al x CoCrFeNi is particularly impactful due to the large mismatch in atomic mass with other components. The resultant low phonon conductivity is a requirement for high thermoelectric performance, motivating the investigation of the effects of Al content on phonon transport as well as other thermoelectric properties. This work examines the phonon and electron transport and thermoelectric conversion properties with various Al contents (0 ≤ x Al ≤ 2) in this Cantor alloy using first-principles calculations, molecular dynamics, and semi-classical Boltzmann transport theory. The calculated phonon density of states and thermoelectric properties present reasonable agreements with experiments, including neutron scattering. A large reduction of phonon conductivity (k L ) is observed even with low x Al s, which we attribute to effective phonon scatterings by the large mass mismatch. However, its temperature dependence is not significant, demonstrating a minor contribution of interphonon scattering. In contrast, electrical conductivity (σ) and Seebeck coefficient (S) increase with temperature at higher x Al s with body-centered cubic structures. Therefore, the thermoelectric figure of merit (ZT) of Al x CoCrFeNi HEAs is enhanced by increasing the Al content mainly due to the increase of the thermoelectric power factor (σS 2 ) at high temperatures, while at low temperatures the phonon-scattering enhancement by mass mismatch is also important.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Determining the Electronic Structure and Thermoelectric Properties of MoS 2 /MoSe 2 Type‐I Heterojunction by DFT and the Landauer Approach

Abstract The electronic structure and thermoelectric properties of MoX 2 (X = S, Se) Van der Waals heterojunctions are reported, with the intention of motivating the design of electronic devices using such materials. Calculations indicate the proposed heterojunctions are thermodynamically stable and present a band gap reduction from 1.8 eV to 0.8 eV. The latter effect is highly related to interactions between metallic d‐character orbitals and chalcogen p‐character orbitals. The theoretical approach allows to predict a transition from semiconducting to semi‐metallic behavior. The band alignment indicates a type‐I heterojunction and band offsets of 0.2 eV. Transport properties show clear n‐type nature and a high Seebeck coefficient at 300 K, along with conductivity values (σ/τ) in the order of 10 20 . Lastly, using the Landauer approach and ballistic transport, the proposed heterojunctions can be modeled as a channel material for a typical one‐gate transistor configuration predicting subthreshold values of ≈60 mV dec −1 and field–effect mobilities of ≈160 cm −2 V −1 s −1 .

López‐Galán, Oscar A.↗
DOE OSTI2023

A thermodynamic model of integrated liquid-to-liquid thermoelectric heat pump systems

Thermoelectric (TE) heat pumps (TEHPs) are advantageous for heating and cooling in various applications because of their modularity and simple design. A TEHP system includes the TE modules with p- and n-type materials bonded to substrates, plus heat exchangers, thermal interfaces to the heat exchangers, and heat transfer fluids. Although modeling an individual TE module has been extensively studied, limited studies have reported performance at the larger system-level. Furthermore, no prior study has addressed the impact of temperature-dependent TE material properties (e.g., electric resistivity, thermal conductivity, and Seebeck coefficient) on overall heat-pump-system-level performance. Here, this work presents a mathematical model for TEHP system performance based on Goldsmid's approach for TE material performance, “effective” TE material properties, Gnielinski's correlation for convective heat transfer, and thermal balance theory for a heat exchange network. This combined approach provides an accurate model of the liquid-to-liquid TEHP system. Three different approaches—one empirical, one based on the manufacturer's specifications, and one drawn from the literature—were then used to determine values for TE material properties. The first two methods treated properties as constants, while the last approach treated properties as surface-temperature-based functions. Finally, experimental TEHP data was used to validate the models, all with relative absolute deviations of approximately 10% when predicting heating capacity and 10%–25% when forecasting cooling capacity up to a 30 K surface temperature lift. The results demonstrated that, at the TEHP system level, the TE material properties could be treated as constants, avoiding solver iterations and reducing the performance uncertainty by up to 95%.

42 ENGINEERING↗
DOE OSTI2023

Nernst–Ettingshausen effect in thin Pt and W films at low temperatures

As spin caloritronic measurements become increasingly common techniques for characterizing material properties, it is important to quantify potentially confounding effects. We report measurements of the Nernst–Ettingshausen response from room temperature to 5 K in thin film wires of Pt and W, metals commonly used as inverse spin Hall detectors in spin Seebeck characterization. Johnson–Nyquist noise thermometry is used to assess the temperature change in the metals with heater power at low temperatures, and the thermal path is analyzed via finite-element modeling. The Nernst–Ettingshausen response of W is found to be approximately temperature-independent, while the response of Pt increases at low temperatures. Furthermore, these results are discussed in the context of theoretical expectations and the possible role of magnetic impurities in Pt.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Correlating conductivity and Seebeck coefficient to doping within crystalline and amorphous domains in poly(3-(methoxyethoxyethoxy)thiophene)

Molecular doping of conjugated polymers (CPs) plays a vital role in optimizing organic electronic and energy applications. For the case of organic thermoelectrics, it is commonly believed that doping CPs with a strong dopant could result in higher conductivity (σ) and thus better power factor (PF). Herein, by investigating thermoelectric performance of a polar side-chain bearing CP, poly(3- (methoxyethoxyethoxy)thiophene) (P3MEET), vapor doped with fluorinatedderivative of tetracyanoquinodimethane FnTCNQ (n = 1, 2, 4), we show that using strong dopants can in fact have detrimental effects on the thermoelectric performance of CPs. Despite possessing higher electron affinity, doping P3MEET with F4TCNQ only results in a σ (27.0 S/cm) comparable to samples doped with other two weaker dopants F2TCNQ and F1TCNQ (26.4 and 20.1 S/cm). Interestingly, F4TCNQ-doped samples display a marked reduction in the Seebeck coefficient (α) compared to F1TCNQ- and F2TCNQ-doped samples from 42 to 13 μV/ K, leading to an undesirable suppression of the PF. Additionally, structural characterizations coupled with Kang-Snyder modeling of the α–σ relation show that the reduction of α in F4TCNQ-doped P3MEET samples originates from the generation of low mobility carrier within P3MEET's amorphous domain. Our results demonstrate that factors such as dopant distribution and doping efficiency within the crystalline and amorphous domains of CPs should play a crucial role in advancing rational design for organic thermoelectrics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Epitaxial growth of rock salt MgZrN 2 semiconductors on MgO and GaN

Ternary nitride compound semiconductors have attracted recent attention as electronic materials since their properties can be tuned by cation stoichiometry and ordering. A recently discovered example is MgZrN 2 , a ternary analog to the rock salt semiconductor ScN. MgZrN 2 has a larger bandgap and stronger dielectric response than the binary compound. Polycrystalline thin films of MgZrN 2 have been studied, but demonstration of high-quality growth is still required to establish its suitability for technological applications. Here, we report on epitaxial growth of MgZrN 2 thin films on (100) and (111) MgO substrates and (001) GaN templates. The MgZrN 2 composition is confirmed by Rutherford backscattering spectrometry, showing no oxygen in the film except for a thin surface oxide layer. Epitaxial growth results in MgZrN 2 with x-ray diffraction rocking curves with a full-width at half-maximum in the range of 0.3–3.0°, depending on the substrate. Transmission electron microscopy analysis of the MgZrN 2 film grown on a (111) MgO substrate confirms epitaxial growth and shows a sharp film/substrate interface. In-plane temperature-dependent Hall effect measurements show that the material is an n-type semiconductor with a relatively high concentration ( n 300K ≈ 10 19 –10 20 cm -3 ) of thermally activated electrons. Room-temperature transport measurements show a conductivity of 25 S cm -1 and a Seebeck coefficient of -80 μ V K -1 . Overall, these results provide an important step toward integration of rock salt MgZrN 2 with other technological nitrides for device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Combined Experimental and Computational Study of Molybdenum and Niobium for Nuclear Sensor Application

Due to their novel electromagnetic and thermal properties, molybdenum (Mo) and niobium (Nb) become optimal temperature sensor materials for nuclear energy applications. We leveraged voltage recorded during a heat ramp to tune a computational method to predict the Seebeck electromotive force (EMF) of Mo and Nb. Using a combined Density Functional Theory (DFT) and Boltzmann Transport Equations (BTE) method the voltage was predicted but did not include the effects of temperature on atomic structure. Combining Ab Initio Molecular Dynamics (AIMD) and BTE included temperature effects on structure optimization and yielded voltages in a good agreement with experiment. Lanthanum (La) and Phosphorus (P) additives in Mo and Nb, respectively, could increase the EMF compared to those of the pure metals. The presence of oxygen (O) in Mo increases the EMF while O in Nb slightly reduces the EMF. Furthermore, our studies suggested that heat treatment-induced structural changes that lead to a reduction in voltage occur not only at the mesoscale as previously understood but also at the atomic scale.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Chirality-induced spin selectivity as a mechanism to control product selectivity during electrochemical CO 2 reduction

Electrocatalytic CO 2 reduction often suffers from competition with the hydrogen evolution reaction (HER), which lowers efficiency and limits product selectivity. Recent studies suggest that electron spin, when controlled at an electrode surface, can influence reaction pathways, but direct evidence linking spin effects to suppressed HER has been limited. Here, in this work, we show that helical chiral copper (Cu) electrodes reduce competing HER during CO 2 reduction, consistent with spin polarization induced via the chiral-induced spin selectivity effect. The helically structured Cu electrodes are fabricated by electrodeposition with a chiral templating reagent. Time-resolved Kerr ellipticity measurements, which track spin-polarized carriers generated by an ultrafast Seebeck current, confirm spin accumulation at the chiral Cu surface. This spin polarization disfavours H—H bond formation, thereby suppressing HER and enabling formate production alongside CO. These findings demonstrate that chirality-based spin control offers a strategy for steering selectivity in CO 2 reduction and other reactions where HER is an undesired competitor.

14 SOLAR ENERGY↗
NASA NTRS2005

Performance test results of a skutterudite-based unicouple with a metallic coating

A performance test of a Skutterudite-based unicouple (MAY-04) with a metallic coating to suppress the sublimation of antimony from the legs near the hot junction is performed in vacuum (~ 9 x10-7 torr) for ~ 2,000 hours at hot and cold junction temperatures of 892.1 + 11.9 K and 316.1 + 5.5 K, respectively. The p-leg is made of CeFe3.5Co0.5Sb12 and the n-leg is made of CoSb3. Presented are the measured voltage-current characteristics, electrical power, open-circuit voltage, and Seebeck coefficients of the legs as functions of cumulative test time. Also presented is the estimate of the conversion efficiency, shortly (~ 96 hrs) after the start of test. To demonstrate the effectiveness of the metallic coating, the measurements for MAY-04 are compared with those of two uncoated unicouples of the same leg materials (MAR-03 and JUN-03), which had been tested earlier. The cross-sectional areas of the legs in MAY-04 are larger than those in MAR-03 and JUN-03, tested in argon cover gas at ~ 0.051-0.068 MPa for 450 and 1200 hours, respectively. The open circuit voltage, Voc (204 mV) of MAY-04 at Beginning-Of-Test (BOT) is almost the same as that of MAR-03, but higher than that of JUN-03 (~180 mV). Although the argon gas effectively decreased antimony loss from legs of MAR-03 and JUN-03, marked degradations in performance occurred with time in these tests. Conversely, the metallic coating in MAY-04 effectively reduced the performance degradation with cumulative test time. The estimated peak efficiency of MAY-04, shortly after BOT (10.65%) is only ~ 0.37 percentage point lower than the theoretical value, assuming zero side heat losses and zero contact resistance per leg. The peak power of MAY- 04 decreased by only ~12%, from its BOT value of ~1.6 We to ~ 1.4 We after ~ 2,000 of cumulative testing

Caillat, Thierry↗