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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Origin of Intrinsically Low Thermal Conductivity in a Garnet-Type Solid Electrolyte: Linking Lattice and Ionic Dynamics with Thermal Transport

Understanding thermal transport in solid electrolytes is essential for improving the performance, reliability, and safety of all-solid-state batteries. Garnet-type lithium-ion conductors are promising candidates for solid electrolytes, yet their thermal-transport mechanisms remain poorly understood. Here, we connect the lattice and ion dynamics of single-crystal garnet-type Li 6.5 La 3 Zr 1.5 Ta 0.5 O 12 to its intrinsically low thermal conductivity. Our study reveals that the single crystals grown by the floating-zone method exhibit remarkably low glasslike thermal conductivity. Using first-principles calculations and inelastic-neutron-scattering measurements, we identify both the acoustic and numerous optical phonon modes, which stem from the complex crystal structure of the material. Notably, a low-energy optical branch exhibits an avoided crossing with acoustic phonons near 7 meV. These optical modes can enhance the scattering of heat-carrying acoustic phonons and reduce thermal conductivity. Furthermore, the calculated Grüneisen parameters are large, especially for the vibrational modes around 6 meV, indicating strong anharmonicity, with a noticeable contribution from lithium-ion vibrations. A two-channel thermal-transport model is employed to describe the weak temperature dependence of the thermal conductivity, which can be attributed to the substantial contribution of diffuson transport facilitated by the abundance of optical phonons and intrinsic anharmonicity. These results offer valuable insights into the thermal transport in a broad class of ionic conductors of interest for energy conversion and storage applications.

Ab initio calculations↗
DOE OSTI2023

Study of Elastic and Structural Properties of BaFe2As2 Ultrathin Film Using Picosecond Ultrasonics

We obtain the through-thickness elastic stiffness coefficient (C33) in nominal 9 nm and 60 nm BaFe2As2 (Ba-122) thin films by using picosecond ultrasonics. Particularly, we reveal the increase in elastic stiffness as film thickness decreases from bulk value down to 9 nm, which we attribute to the increase in intrinsic strain near the film-substrate interface. Our density functional theory (DFT) calculations reproduce the observed acoustic oscillation frequencies well. In addition, temperature dependence of longitudinal acoustic (LA) phonon mode frequency for 9 nm Ba-122 thin film is reported. The frequency change is attributed to the change in Ba-122 orthorhombicity (a−b)/(a+b). This conclusion can be corroborated by our previous ultrafast ellipticity measurements in 9 nm Ba-122 thin film, which exhibit strong temperature dependence and indicate the structural phase transition temperature Ts.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Direct Imaging of Resonant Phonon-Magnon Coupling

Detection of phonons is critical for research on the interconversion between resonantly coupled magnons and phonons. Here we report the direct visualization of the resonant coupling of magnons and phonons by microfocused Brillouin light scattering on the Ni/Li Nb O 3 hybrid heterostructure. The static patterns of surface acoustic wave phonons, originating from the interference between the incident wave ψ 0 (A 0 , k, φ 0 ) and reflected wave ψ 1 (A 1 , - k, φ 1 ), can be modulated by magnetic field due to the magnon-phonon coupling. By analyzing the information of phonons obtained from Brillouin spectroscopy, the properties of the magnon system (Ni film), e.g., ferromagnetic resonance field and resonance linewidth, can be determined. The results provide spatially resolved information about phonon manipulation and detection in a coupled magnon-phonon system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Influence of isoelectronic mass modulation on phonon decay and transport in layered pnictogen-carbon systems

This study systematically investigates the structural, electronic, and thermal transport properties of layered pnictogen–carbon (Pn 2 C 2 ; Pn = P, As, Sb, Bi) monolayers, revealing a profound influence of isoelectronic mass modulation on phonon dynamics and thermal conductivity. Through first-principles calculations and lattice dynamics analysis, we demonstrate that increasing the atomic mass of pnictogens leads to elongated Pn-C bonds, weakened interatomic interactions, and enhanced phonon-phonon scattering, resulting in a dramatic reduction in lattice thermal conductivity (κ). Specifically, κ decreases exponentially from 65.6 W/m-K in P 2 C 2 to an ultralow 0.37 W/m-K in Bi 2 C 2 , driven by suppressed acoustic-optical phonon gaps Δ$^{Γ}_{A-0}$, increased anharmonicity, and reduced phonon lifetimes and group velocities. The transition from semiconducting to metallic behavior in heavier pnictogen-based systems further enhances phonon-electron scattering, contributing to thermal conductivity suppression. Structural analysis highlights the strengthening of out-of-plane C—C bonds and the contraction of C—Pn—C bond angles, which disrupt in-plane phonon transport. Further, these findings establish a design framework for engineering ultralow-κ materials through chemical substitution and structural tuning, offering significant potential for thermoelectric and thermal management applications. This work provides fundamental insights into phonon decay mechanisms and thermal transport in 2D materials, paving the way for advanced phononic and energy-efficient devices.

2D materials↗
DOE OSTI2025

Room‐Temperature Mid‐Infrared Detection Using Metasurface‐Absorber‐Integrated Phononic Crystal Oscillator

Mid-infrared (MIR) detectors find extensive applications in chemical sensing, spectroscopy, communications, biomedical diagnosis, and space exploration. Alternative to semiconductor MIR photodiodes and bolometers, mechanical-resonator-based MIR detectors show advantages in higher sensitivity and lower noise at room temperature, especially toward longer wavelength infrared. Here, uncooled room-temperature MIR detectors based on lithium niobate surface acoustic wave phononic crystal (PnC) resonators integrated with wavelength-and-polarization-selective metasurface absorber arrays are demonstrated. The detection is based on the resonant frequency shift induced by the local temperature change due to MIR absorptions. The PnC resonator is configured in an oscillating mode, enabling active readout and low-frequency noise. The 1-GHz oscillator-based MIR detector shows a relative frequency deviation of 5.24 × 10 −10 Hz −1/2 at an integration time of 50 µs, leading to an incident noise equivalent power of 197 pW Hz −1/2 when input 6-µm MIR light is modulated at 1.8 kHz, and a large dynamic range of 10 7 in incident MIR power. The device architecture is compatible with the scalable manufacturing process and can be readily extended to a broader spectral range by tailoring the absorbing wavelengths of metasurface absorbers.

Xi, Zichen [Virginia Polytechnic Inst. and State U↗
DOE OSTI2020

Higher-order phonon scattering: advancing the quantum theory of phonon linewidth, thermal conductivity and thermal radiative properties

Phonon scattering plays a central role in the quantum theory of phonon linewidth, which in turn governs important properties including infrared spectra, Raman spectra, lattice thermal conductivity, thermal radiative properties, and also signifi- cantly affects other important processes such as hot electron relaxation. Since Maradudin and Fein’s classic work in 1962, three-phonon scattering had been considered as the dominant intrinsic phonon scattering mechanism and has seen tremendous advances. However, the role of the higher-order four-phonon scattering had been persistently unclear and so was ignored. The tremendous complexity of the formalism and computational challenges stood in the way, prohibiting the direct and quantitative treatment of four-phonon scattering. In 2016, a rigorous four-phonon scattering formalism was developed, and the prediction was realized using empirical potentials. In 2017, the method was extended using first-principles calculated force constants, and the thermal conductivities of boron arsenides (BAs), Si and diamond were predicted. The predictions for BAs were later confirmed by several independent experiments. Four-phonon scattering has since been investigated in a range of materials and established as an important intrinsic scattering mechanism for thermal transport and radiative properties. Specifically, four-phonon scattering is important when the fourth-order scattering potential or phase space becomes relatively large. The former scenario includes: (i) nearly all materials when the temperature is high; (ii) strongly anharmonic (low thermal conductivity) materials, including most rocksalt compounds, halides, hydrides, chalcogenides and oxides. The latter scenario includes: (iii) materials with large acoustic–optical phonon band gaps, such as XY compounds with a large atomic mass ratio between X and Y; (iv) two- dimensional materials with reflection symmetry, such as single-layer graphene, single-layer boron nitride and carbon nanotubes; and (v) phonons with a large density of states, such as optical phonons, which are important for Raman, infrared and thermal radiative properties. Four-phonon scattering is expected to gain broad interest in various technologically important materials for thermoelectrics, thermal barrier coatings, thermal energy storage, phase change, nuclear power, ultra-high temperature ceramics, infrared spectra, Raman spectra, radiative transport, hot electron relaxation and radiative cooling. Four-phonon scattering has been, and will continue to be, established as an important intrinsic phonon scattering mechanism beyond three-phonon scattering. The prediction of four-phonon scattering will transition from a breakthrough to a new routine in the next decade.

Feng, Tianli↗
DOE OSTI2020

Observation of High-Frequency Transverse Phonons in Metallic Glasses

Here, using inelastic neutron scattering and molecular dynamics simulations on a model Zr-Cu-Al metallic glass, we show that transverse phonons persist well into the high-frequency regime, and can be detected at large momentum transfer. Furthermore, the apparent peak width of the transverse phonons was found to follow the static structure factor. The one-to-one correspondence, which was demonstrated for both Zr-Cu-Al metallic glass and a three-dimensional Lennard-Jones model glass, suggests a universal correlation between the phonon dynamics and the underlying disordered structure. This remarkable correlation, not found for longitudinal phonons, underscores the key role that transverse phonons hold for understanding the structure-dynamics relationship in disordered materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Simulating transient heat transfer in graphene at finite Knudsen number via the Boltzmann transport equation and molecular dynamics

The phonon Boltzmann transport equation (BTE) with the relaxation time approximation (RTA) scattering model is used to calculate transient temperature profiles in graphene, and the results are compared to analogous molecular dynamics (MD) simulations. For the BTE calculations, the phonon dispersion relation and frequency-dependent scattering rates are obtained from a combination of MD data and semi-empirical power-law expressions for the normal and Umklapp phonon lifetimes. The dimensions and initial temperature conditions of graphene are varied to study the size and temperature dependence of thermal transport physics at the mesoscopic scale. Good quantitative agreement to within 5% is found between the BTE and MD results, over a wide range of temperatures and lengthscales of the temperature variation in the graphene sheet. Small differences are attributed to the inaccuracy of the RTA as applied to graphene, and to neglecting four-phonon scattering in the BTE simulations. The present results may further understanding in applications such as the transient heating of nanoelectronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Design principles and physical properties of two-dimensional heterostructured borides

Principles of design to create dynamically stable transition metal-, lanthanide-, and actinide-based low-dimensional borides are presented. A charge transfer analysis of donor metal atoms to electron deficient honeycombed B lattices allows to predict complex covalent heterostructures hosting Dirac states. The applicable guidelines are supported with the analysis of phonon spectra computed with first-principles calculations to demonstrate the physical stability of nanometer-thick heterostructures. Similar or dissimilar layered borides can be stacked on top of each other in a layer-by-layer fashion creating compounds that can be fundamentally different from the individual layers, opening a rich playground to explore novel physical properties and new materials. Functionalities such as multiple Dirac states, highly dispersive electronic bands, and decoupled acoustic-optical phonon branches are studied. The combination of appealing electronic properties and physical realization makes of predicted layered borides promising materials to integrate a new generation of two-dimensional materials.

2-dimensional systems↗
DOE OSTI2026

Phononic Casimir Effect in Planar Materials

The phononic Casimir effect between planar objects is investigated by deriving a formalism from the quantum partition function of the system following multiscattering approach. This fluctuation-induced coupling is mediated by phonons modeled as an effective elastic medium. We find that excitations with three types of polarizations arise from the resolved boundary conditions, however the coupling is dominated by only one of these degrees of freedom due to exponential suppression effects in the other two. Here, the obtained scaling laws and dependence on materials properties and temperature suggest effective pathways of interaction control. Scenarios of materials combinations are envisioned where the phononic Casimir effect is of similar order as the standard Casimir interaction mediated by electromagnetic fluctuations.

Acoustic phonons↗
DOE OSTI2022

Giant Isotope Effect of Thermal Conductivity in Silicon Nanowires

Isotopically purified semiconductors potentially dissipate heat better than their natural, isotopically mixed counterparts as they have higher thermal conductivity (κ). But the benefit is low for Si at room temperature, amounting to only ~10% higher κ for bulk 28 Si than for bulk natural Si ( nat Si). Here we show that in stark contrast to this bulk behavior, 28 Si (99.92% enriched) nanowires have up to 150% higher κ than nat Si nanowires with similar diameters and surface morphology. Using a first-principles phonon dispersion model, this giant isotope effect is attributed to a mutual enhancement of isotope scattering and surface scattering of phonons in nat Si nanowires, correlated via transmission of phonons to the native amorphous SiO 2 shell. The Letter discovers the strongest isotope effect of κ at room temperature among all materials reported to date and inspires potential applications of isotopically enriched semiconductors in microelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Characterization of rattling in relation to thermal conductivity: Ordered half-Heusler semiconductors

We report that the factors that affect the thermal conductivity of semiconductors is a topic of great scientific interest, especially in relation to thermoelectrics. Key developments have been the concept of the phonon-glass-electron-crystal (PGEC) and the related idea of rattling to achieve this. We use first-principles phonon and thermal conductivity calculations to explore the concept of rattling for stoichiometric-ordered half-Heusler compounds. These compounds can be regarded as filled zinc blende materials, and the filling atom could be viewed as a rattler if it is weakly bound. We use two simple metrics, one related to the frequency and the other to bond frustration and anharmonicity. We find that both measures correlate with thermal conductivity. Lastly, this suggests that both may be useful in screening materials for low thermal conductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Hidden Local Symmetry Breaking in Silver Diamondoid Compounds is Root Cause of Ultralow Thermal Conductivity

Typically, conventional structure transitions occur from a low symmetry state to a higher symmetry state upon warming. In this work, an unexpected local symmetry breaking in the tetragonal diamondoid compound AgGaTe 2 is reported, which, upon warming, evolves continuously from an undistorted ground state to a locally distorted state while retaining average crystallographic symmetry. This is a rare phenomenon previously referred to as emphanisis. This distorted state, caused by the weak sd 3 orbital hybridization of tetrahedral Ag atoms, causes their displacement off the tetrahedron center and promotes a global distortion of the crystal structure resulting in strong acoustic–optical phonon scattering and an ultralow lattice thermal conductivity of 0.26 W m –1 K –1 at 850 K in AgGaTe 2 . Here, the findings explain the underlying reason for the unexpectedly low thermal conductivities of silver-based compounds compared to copper-based analogs and provide a guideline to suppressing heat transport in diamondoid and other materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Electronic Melting of Silicon in Nanostructures using X-ray Forbidden Bragg Reflections

Abstract We carried out a short beamtime at the Pohang Accelerator Laboratory x-ray Free Electron Laser to perform a pump-probe (PP) laser excitation diffraction experiment on the silicon (222) forbidden Bragg peak. To limit the x-ray penetration, we used a “device layer” silicon film wafer bonded to a silicon substrate. The sample, specially fabricated by MEMC Electronic Materials, had a Si(100) substrate bonded to a 170 nm Si(100) film rotated at 45° for crystallographic isolation. A second sample was reactive-ion-etched down to 52 nm thickness. In the silicon lattice, the covalent bonds are seen exclusively at the 222 reflection. Upon laser excitation, these electrons are expected to be excited to the valence band on femtosecond electronic time scales. The Si(222) reflection is therefore expected to be extinguished on this fast time scale, while the electron–phonon coupled acoustic response is determined by the lattice dynamics. The latter is determined by the speed of sound over the device thickness, which is in the mid-picosecond range.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Significant phase-space-driven thermal transport suppression in BC8 silicon

The BC8 silicon allotrope has a lattice thermal conductivity 1–2 orders of magnitude lower than that of diamond-cubic silicon. In the current work, the phonon density of states, phonon dispersion, and lattice thermal conductivity are investigated by inelastic neutron scattering measurements and first-principles calculations. Flat phonon bands are found to play a critical role in the reduction of lattice thermal conductivity in BC8–Si. Such bands in the low-energy range enhance the phonon scattering between acoustic and low-energy optical phonons, while bands in the intermediate-energy range act as a scattering bridge between the high- and low-energy optical phonons. Further, they significantly enlarge the phonon-phonon scattering phase space and reduces the lattice thermal conductivity in this novel silicon allotrope. This work provides insights into the significant reduction of the lattice thermal conductivity in BC8–Si, thus expanding the understanding of novel silicon allotropes and their development for electronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Anharmonic lattice dynamics and superionic transition in AgCrSe 2

Intrinsically low lattice thermal conductivity ( κ l a t ) in superionic conductors is of great interest for energy conversion applications in thermoelectrics. Yet, the complex atomic dynamics leading to superionicity and ultralow thermal conductivity remain poorly understood. Here, we report a comprehensive study of the lattice dynamics and superionic diffusion in A g C r S e 2 from energy- and momentum-resolved neutron and X-ray scattering techniques, combined with first-principles calculations. Our results settle unresolved questions about the lattice dynamics and thermal conduction mechanism in A g C r S e 2 . We find that the heat-carrying long-wavelength transverse acoustic (TA) phonons coexist with the ultrafast diffusion of Ag ions in the superionic phase, while the short-wavelength nondispersive TA phonons break down. Strong scattering of phonon quasiparticles by anharmonicity and Ag disorder are the origin of intrinsically low κ l a t . The breakdown of short-wavelength TA phonons is directly related to the Ag diffusion, with the vibrational spectral weight associated to Ag oscillations evolving into stochastic decaying fluctuations. Furthermore, the origin of fast ionic diffusion is shown to arise from extended flat basins in the energy landscape and collective hopping behavior facilitated by strong repulsion between Ag ions. These results provide fundamental insights into the complex atomic dynamics of superionic conductors.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Continuous and Time-Domain Coherent Signal Conversion between Optical and Microwave Frequencies

A quantum network consisting of computational nodes connected by high-fidelity communication channels could expand information-processing capabilities significantly beyond those of classical networks. Superconducting qubits hold promise for scalable and high-fidelity quantum computation at microwave frequencies but must operate in an isolated cryogenic environment, obviating the potential for practical long-range communication. Quantum communication has, however, been demonstrated with optical photons. A fast efficient quantum-coherent interface between superconducting qubits and optical photons would provide a key resource for a large-scale quantum network or distributed quantum computer. Here, we describe the design and experimental operation of a device incorporating a silicon optomechanical nanobeam combined with an aluminum-nitride-based electromechanical transducer. We experimentally demonstrate classical continuous-wave operation of this device at room temperature with external conversion efficiencies of (2.5 +/- 0.4) x 10 -5 (microwave to optical) and (3.8 +/- 0.4) x 10 -5 (optical to microwave), corresponding to internal efficiencies of 2.4% and 3.7%, respectively. Finally, this device also has a larger bandwidth than previous efficient microwave-optical transducers, allowing us to operate in the time domain with 20-ns pulses.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Enhanced hydrodynamic transport in near magic angle twisted bilayer graphene

Using the semiclassical quantum Boltzmann theory and employing the Dirac model with twist angle-dependent Fermi velocity, we obtain results for the electrical resistivity, the electronic thermal resistivity, the Seebeck coefficient, and the Wiedemann-Franz ratio in near magic angle twisted bilayer graphene, as functions of doping density (around the charge-neutrality point) and modified Fermi velocity $\tilde{v}$. The $\tilde{v}$ dependence of the relevant scattering mechanisms, i.e., electron-hole Coulomb, long-range impurities, and acoustic gauge phonons, is considered in detail. We find a range of twist angles and temperatures, where the combined effect of momentum-nonconserving collisions (long-range impurities and phonons) is minimal, opening a window for the observation of strong hydrodynamic transport. In this work, several experimental signatures are identified, such as a sharp dependence of the electric resistivity on doping density and a large enhancement of the Wiedemann-Franz ratio and the Seebeck coefficient.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗