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At least 253 records · Page 14

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DOE OSTI2025

Phonon-Spin Scattering from Unpaired f-electrons in U atoms and It’s Influence on Thermal Transport in Uranium-doped Thorium Dioxide Single Crystals

In this work, impact of low level of uranium (U) atom substitution on thermal conductivity of thorium dioxide (ThO2) is investigated. ThO2 is an electronic insulator with a wide optical band-gap and no unpaired electrons whose thermal transport is governed by phonons. U-substitution introduces unpaired f-electrons resulting in paramagnetic behavior of U-ThO2 at room temperature, which significantly suppresses its thermal conductivity. A single crystal of U-ThO2 with graded composition of U is grown using a hydrothermal synthesis method, and thermal conductivity measurements are performed in regions with uniform composition of U at levels of 0%, 6%, 9% and 16%. Measured thermal conductivity profiles over 77–300 K temperature range are analyzed using an analytical expression for phonon-mediated thermal transport based on Klemens-Callaway model. Temperature dependent thermal conductivity is found to deviate significantly from the Rayleigh scattering trend expected for a simple substitutional point defect with a small perturbation to mass and interatomic forces. With the resonant scattering term, observed large suppression of thermal conductivity at low temperatures can be closely reproduced. Additionally, the extracted phonon-spin coupling constants imply a nonlinear relation of phonon-spin interaction intensity with respect to U doping percentage. Our study reveals how phonon-spin scattering contributed by unpaired f-electrons in U atoms influences thermal transport in the U-ThO2 system.

36 - MATERIALS SCIENCE↗

DOE OSTI2026

A Novel and Scalable Method for Microencapsulating Salt Hydrate Phase Change Materials in Core–Shell Fibers

Phase change materials (PCMs) are in high demand for applications such as thermal energy storage in buildings, electronics cooling, and thermal management of electric vehicle batteries and data centers. Among these materials, salt hydrate PCMs are particularly attractive due to their high thermal energy storage capacity and low cost. However, they suffer from two major issues: leakage in the melted phase and phase segregation during phase transitions. Microencapsulation is the primary process capable of addressing both of these challenges. However, there is no reliable or scalable method available for microencapsulating salt hydrate PCMs. As a result, the full potential of salt hydrates for building and data center applications has yet to be realized. In this work, we present an innovative method for the microencapsulation of salt hydrate PCMs using a co‐axial pushing technique. This process creates core–shell fibers, with the salt hydrate as the core and a polymer as the shell. Our approach demonstrates strong potential for scalable microencapsulation of salt hydrate PCMs. In conclusion, achieving scalability could enable their widespread use in applications such as data center cooling, battery thermal management, and building climate control.

Sharma, Jaswinder [Oak Ridge National Laboratory (↗

DOE OSTI2021

Ultralow Voltage GaN Vacuum Nanodiodes in Air

The III-nitride semiconductors have many attractive properties for field-emission vacuum electronics, including high thermal and chemical stability, low electron affinity, and high breakdown fields. In this work, we report top-down fabricated gallium nitride (GaN)-based nanoscale vacuum electron diodes operable in air, with record ultralow turn-on voltages down to ~0.24 V and stable high field-emission currents, tested up to several microamps for single-emitter devices. We leverage a scalable, top-down GaN nanofabrication method leading to damage-free and smooth surfaces. Gap-dependent and pressure-dependent studies provide new insights into the design of future, integrated nanogap vacuum electron devices. The results show promise for a new class of high-performance and robust, on-chip, III-nitride-based vacuum nanoelectronics operable in air or reduced vacuum.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2021

Matryoshka phonon twinning in α-GaN

Understanding lattice dynamics is crucial for effective thermal management in electronic devices because phonons dominate thermal transport in most semiconductors. α -GaN has become a focus of interest as one of the most important third-generation power semiconductors, however, the knowledge on its phonon dynamics remains limited. Here we show a Matryoshka phonon dispersion of α -GaN with the complementary inelastic X-ray and neutron scattering techniques and the first-principles calculations. Such Matryoshka twinning throughout the basal plane of the reciprocal space is demonstrated to amplify the anharmonicity of the related phonons through creating abundant three-phonon scattering channels and cutting the lifetime of affected modes by more than 50%. Such phonon topology contributes to reducing the in-plane thermal transport, thus the anisotropic thermal conductivity of α -GaN. The results not only have implications for engineering the thermal performance of α -GaN, but also offer valuable insights on the role of anomalous phonon topology in thermal transport of other technically semiconductors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Oxygen vacancy migration and impact on high voltage DC polarization in 0.8BaTiO 3 –0.2BiZn 0.5 Ti 0.5 O 3

Electrical polarization and defect transport are examined in 0.8BaTiO 3 –0.2BiZn 0.5 Ti 0.5 O 3 , an attractive capacitor material for high power electronics. Oxygen vacancies are suggested to be the majority charge carrier at or below 250°C with a grain conduction hopping activation energy of 0.97 eV and 0.92 eV for thermally stimulated depolarization current (TSDC) and impedance spectroscopy measurements, respectively. At higher temperature, thermally generated electronic conduction with an activation energy of 1.6 eV is dominant. Significant oxygen vacancy concentration is indicated (up to ~1%) due to cation vacancy formation (i.e., acceptor defects) from observed Bi (and likely Zn) volatility. Oxygen vacancy diffusivity is estimated to be 10 -12.8 cm 2 /s at 250°C. Low diffusivity and high activation energies are indicative of significant defect interactions. Dipolar oxygen vacancy defects are also indicated, with an activation energy of 0.59 eV from TSDC measurements. In conclusion, the large oxygen vacancy content leads to a short lifetime during high voltage (30 kV/cm), high temperature (250°C) direct current (DC) electrical measurements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2025

Ion implantation of magnesium guests into type II silicon clathrate films: an alternate approach to doping a cage-like silicon allotrope

Type II silicon clathrates, with their unique cage-like structure, offer exciting potential for applications in thermoelectrics, photovoltaics, and quantum materials due to their tunable electronic and thermal properties. This study investigates the use of ion implantation to introduce targeted guest atoms, which act as dopants, into type II Si clathrate films. The focus is on Mg as a test case for implantation, a dopant previously unreported in type II Si clathrates. The effects of ion implantation on the metastable Si clathrate structure were examined through systematic investigation of implant parameters. Time-of-flight secondary ion mass spectrometry depth profiling confirmed the successful implantation of Mg, while X-ray diffraction and confocal Raman spectroscopy demonstrated minimal structural damage at lower fluences, with the clathrate framework retaining its integrity without converting to other phases. At the higher end of the fluence range implantation caused localized transitions from clathrate to amorphous silicon. Implant activation using rapid thermal annealing was examined with the clathrate structure stable up to 500 °C and being converted to diamond silicon above this temperature. Post-implantation and activation structural characterization showed evidence of damage reversal. Electron paramagnetic resonance studies provided indirect evidence of dopant incorporation. These findings establish a foundation for introducing alternative guests/dopants into the Si clathrate cages through ion implantation, advancing their tunability for next-generation quantum and optoelectronic devices.

36 MATERIALS SCIENCE↗

DOE OSTI2024

High Current Density Diamond Photoconductive Semiconductor Switches With a Buried, Metallic Conductive Channel

Laterally configured diamond photoconductive semiconductor switches (PCSS) with a buried, metallic p+ current channel are reported. Above bandgap ( λ ≤ 226 nm) optical triggering enables responsivity of over 130 mA/W. The use of low-impurity semi-insulating diamond as an active absorption layer enables fast rise and fall times (~2 ns) and on/off ratios greater than 10 11 . The PCSS excited with a laser energy of 20 nJ per pulse passes a high current density (44 A/cm) under a DC bias of 60 V, thanks to the buried metallic p+ current channel. The reported devices promise high current carrying capacity without the need for filamenting while leveraging the excellent optical, electronic, and thermal properties of diamond.

42 ENGINEERING↗

DOE OSTI2023

Investigating the Role of Vacancies on the Thermoelectric Properties of EuCuSb‐Eu 2 ZnSb 2 Alloys

Abstract AMX compounds with the ZrBeSi structure tolerate a vacancy concentration of up to 50 % on the M ‐site in the planar MX ‐layers. Here, we investigate the impact of vacancies on the thermal and electronic properties across the full EuCu 1− x Zn 0.5 x Sb solid solution. The transition from a fully‐occupied honeycomb layer (EuCuSb) to one with a quarter of the atoms missing (EuZn 0.5 Sb) leads to non‐linear bond expansion in the honeycomb layer, increasing atomic displacement parameters on the M and Sb‐sites, and significant lattice softening. This, combined with a rapid increase in point defect scattering, causes the lattice thermal conductivity to decrease from 3 to 0.5 W mK −1 at 300 K. The effect of vacancies on the electronic properties is more nuanced; we see a small increase in effective mass, large increase in band gap, and decrease in carrier concentration. Ultimately, the maximum zT increases from 0.09 to 0.7 as we go from EuCuSb to EuZn 0.5 Sb.

Chanakian, Sevan↗

DOE OSTI2023

Investigating the Role of Vacancies on the Thermoelectric Properties of EuCuSb‐Eu 2 ZnSb 2 Alloys

36 MATERIALS SCIENCE↗

DOE OSTI2020

An expanded kinetics model describing injector region desorption

During the initial stages of electron beam injection, absorbed or entrained material can be released into the nascent beam pulse by thermal desorption or electron beam impact. These processes, and subsequent ionization and dissociation, are examined assuming a prototypical temporal beam pulse. An expanded set of kinetic equations that includes thermal desorption, electron-stimulated ion emission, electron impact dissociation, electron impact ionization, and thermal decomposition of adsorbed water molecules is developed. Estimates of the three most important ionized species H 2 O + , H + and OH + are provided for typical injector conditions. Electron impact dissociative ionization of neutral H 2 O is the dominant source of H + under these conditions. Since the abundance of thermally desorbed neutral H 2 O has an exponential rate, the production of H+ is likewise controlled by this exponential desorption rate. Thus thermal management of the confining walls could suppress proton production in the injector region. Thermal decomposition of H 2 O will not be a contributing physical process in the injector region on time scales less than a μs. The formalism is sufficiently flexible to include entrained hydrogen.

42 ENGINEERING↗

DOE OSTI2023

Thermal quench induced by a composite pellet-produced plasmoid

Injecting shattered pellets is the critical concept of the envisaged ITER disruption mitigation system (DMS). Rapid deposition of large amounts of material should presumably result in controlled cooling of the entire plasma. A considerable transfer of thermal energy from the electrons of the background plasma to the ions accompanies a localized material injection due to the ambipolar expansion along the magnetic field line of the cold and dense plasmoid produced by the ablated pellet. Radiation initially plays the dominant role in the energy balance of a composite plasmoid containing high-Z impurities. A competition between the ambipolar expansion and the radiative losses defines the Thermal Quench scenario, including the amount of pre-quench thermal energy radiated on a short collisional timescale—possibly detrimental for the plasma-facing components. The present work quantifies plasmoid energy balance for disruption mitigation parameters. For pure hydrogen injection, up to 90% of the pre-pellet electron thermal energy may go to the newly injected ions. We also demonstrate that a moderate high-Z impurity content within the plasmoid can reduce highly localized radiation at the beginning of the expansion. The thermal energy will then dissipate on the much longer ion collisional timescale, which would be attractive for ITER DMS.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Low temperature recovery of OFF-state stress induced degradation of AlGaN/GaN high electron mobility transistors

Thermal annealing is a widely used strategy to enhance semiconductor device performance. However, the process is complex for multi-material multi-layered semiconductor devices, where thermoelastic stresses from lattice constant and thermal expansion coefficient mismatch may create more defects than those annealed. We propose an alternate low temperature annealing technique, which utilizes the electron wind force (EWF) induced by small duty cycle high density pulsed current. To demonstrate its effectiveness, we intentionally degrade AlGaN/GaN high electron mobility transistors (HEMTs) with accelerated OFF-state stressing to increase ON-resistance ∼182.08% and reduce drain saturation current ∼85.82% of pristine condition at a gate voltage of 0 V. We then performed the EWF annealing to recover the corresponding values back to ∼122.21% and ∼93.10%, respectively. The peak transconductance, degraded to ∼76.58% of pristine at the drain voltage of 3 V, was also recovered back to ∼92.38%. This recovery of previously degraded transport properties is attributed to approximately 80% recovery of carrier mobility, which occurs during EWF annealing. We performed synchrotron differential aperture x-ray microscopy measurements to correlate these annealing effects with the lattice structural changes. We found a reduction of lattice plane spacing of (001) planes and stress within the GaN layer under the gate region after EWF annealing, suggesting a corresponding decrease in defect density. Application of this low-temperature annealing technique for in-operando recovery of degraded electronic devices is discussed.

Physics↗

DOE OSTI2022

Thermal Optimization of a Silicon Carbide, Half-Bridge Power Module

This project describes the modeling process to design the packaging and heat exchanger for a half-bridge wide-bandgap (WBG) power semiconductor module. The module uses two silicon carbide, metal-oxide-semiconductor field-effect transistor (MOSFET) devices per switch position that are soldered to an aluminum nitride, direct-bond copper (DBC) substrate. A baseplate cooling configuration (e.g., no thermal grease) is used along with a water-ethylene glycol, jet-impingement-style heat exchanger. The heat exchanger was designed to be fabricated using prototyping equipment from the National Renewable Energy Laboratory, complies with automotive standards (for minimal channel sizes, flow rates, and coolant), and considers reliability aspects (i.e., erosion/corrosion). Device-scale computational fluid dynamics (CFD) is used first to design the slot jet impingement cooling configuration and compute the effective heat transfer coefficient (HTC) of the concept. The computed HTCs are then used as boundary conditions for a finite element study to optimize the package geometry (e.g., device layout and baseplate thickness) to minimize thermal resistance and minimize temperature variation between the module's four devices. Finally, a fluid manifold is designed to generate the slot jets and cool the devices. Module-scale CFD predicts a relatively low junction-to-fluid thermal resistance of 16.7 mm2 K/W, a 1.4 degrees C temperature variation between devices, and a total pressure drop of 5,860 Pa (0.85 psi) for the design. The thermal resistance of the module design is about 67% lower than the 2015 BMW i3 power electronics/modules thermal resistance.

DIRECT ENERGY CONVERSION↗

DOE OSTI2025

Thermal Management for Planar Package Power Electronics (CRADA Final Report)

The National Renewable Energy Laboratory (NREL) and John Deere Electronic Solutions (JDES) collaborated to develop and evaluate computer models and simulations related to the thermal performance of semiconductor device packaging for an inverter of an off-road vehicle ("Semiconductor Packaging"). The objective of the research was for NREL and JDES to develop a two or three-dimensional computer-aided design model of the Semiconductor Packaging ("Computer Model") for thermal performance evaluation in a simulation. The project developed computer models of a Semiconductor Package of silicon-carbide semiconductor devices with appropriate thermal dissipation via one or more of the following thermal features: a double-sided planar cooling configuration, an air-cooled configuration, a liquid-cooled configuration for off-road inverter applications in a relevant simulated operating environment. It is noted that surface area and prototype product embodiment consisting of air-cooled and liquid-cooled configurations may and may not be in direct contact with power semiconductor chips. The idea was to explore and develop packaging and thermal management technology for power semiconductors that was most effective in the performance yet had least burden in overall product cost for a given application.

33 ADVANCED PROPULSION SYSTEMS↗

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

Hot-tail electrons’ impact on assimilation and injection penetration of D2 shattered pellet injections

The assimilation and the penetration of injected materials play significant roles in the mitigation efficiency of shattered pellet injection (SPI) as a disruption mitigation system (DMS), hence an accurate description of the fragment ablation rate is desirable. Current mainstream 3D MHD codes modelling SPIs mostly assume instantaneous thermalization between the previously hot ambient electrons and the newly released cold electrons. This could result in underestimation of the ablation rate if the hot electron thermalization time is comparable or even longer than the fragment flying time across flux tubes, putting the validity of these 3D SPI simulations into question. To resolve this doubt, we, in this study, investigate the thermalization dynamics and the overall hot-electron impact. The finite-time collisional thermalization of hot-tail electrons in a rapidly cooling plasma, as well as the so-called ‘self-limiting’ effect are considered. The former effect tends to deplete the colder population within a hot-tail species, while the latter is found to preferentially deplete the higher energy population. The combined result is found to cause an almost self-similar decay of the hot electron distribution function, while its shape does not deviate much from that of Maxwellian distribution and the mean energy does not change much during the thermalization process. Based on this observation, axisymmetric JOREK D2 SPI simulations were carried out with additional hot-tail contribution to evaluate their overall impact onto the injection assimilation and penetration. It is found that the hot-tail effect indeed causes enhanced assimilation and shallower penetration, although the overall effect depends on the exact injection configuration, with the slow injection showing negligible hot-tail effect while the fast single non-shattered pellet case shows drastic hot-tail ablation enhancement. For ITER-like SPI parameters, there is no significant deviation in the total assimilation, but some deviation in the injection penetration is observed for the fast injection velocity cases.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Boosting Thermoelectric Performance in Nanocrystalline Ternary Skutterudite Thin Films through Metallic CoTe 2 Integration

Metal–semiconductor nanocomposites have emerged as a viable strategy for concurrently tailoring both thermal and electronic transport properties of established thermoelectric materials, ultimately achieving synergistic performance. In this investigation, a series of nanocomposite thin films were synthesized, embedding metallic cobalt telluride (CoTe 2 ) nanophase within the nanocrystalline ternary skutterudite (Co(Ge 1.22 Sb 0.22 )Te 1.58 or CGST) matrix. Our approach harnessed composition fluctuation-induced phase separation and in situ growth during thermal annealing to seamlessly integrate the metallic phase. The distinctive band structures of both materials have developed an ohmic-type contact characteristic at the interface, which raised carrier density considerably yet negligibly affected the mobility counterpart, leading to a substantial improvement in electrical conductivity. The intricate balance in transport properties is further influenced by the metallic CoTe 2 phase’s role in diminishing lattice thermal conductivity. The presence of the metallic phase instigates enhanced phonon scattering at the interface boundaries. Consequently, a 2-fold enhancement in the thermoelectric figure of merit (zT ~ 1.30) is attained with CGST-7 wt. % CoTe 2 nanocomposite film at 655 K compared to that of pristine CGST.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Unraveling Thermodynamic and Kinetic Contributions to the Stability of Doped Nanocrystalline Alloys using Nanometallic Multilayers

Abstract Targeted doping of grain boundaries is widely pursued as a pathway for combating thermal instabilities in nanocrystalline metals. However, certain dopants predicted to produce grain‐boundary‐segregated nanocrystalline configurations instead form small nanoprecipitates at elevated temperatures that act to kinetically inhibit grain growth. Here, thermodynamic modeling is implemented to select the Mo–Au system for exploring the interplay between thermodynamic and kinetic contributions to nanostructure stability. Using nanoscale multilayers and in situ transmission electron microscopy thermal aging, evolving segregation states and the corresponding phase transitions are mapped with temperature. The microstructure is shown to evolve through a transformation at lower homologous temperatures (<600 °C) where solute atoms cluster and segregate to the grain boundaries, consistent with predictions from thermodynamic models. An increase in temperature to 800 °C is accompanied by coarsening of the grain structure via grain boundary migration but with multiple pinning events uncovered between migrating segments of the grain boundary and local solute clustering. Direct comparison between the thermodynamic predictions and experimental observations of microstructure evolution thus demonstrates a transition from thermodynamically preferred to kinetically inhibited nanocrystalline stability and provides a general framework for decoupling contributions to complex stability transitions while simultaneously targeting a dominant thermal stability regime.

25 ENERGY STORAGE↗