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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Temperature-dependent lattice dynamics in polycrystalline ZrN

Zirconium nitride holds promise for improving nuclear reactor components, where thermal conductivity is important, highlighting the need for a detailed understanding of its phonons. However, the phonon dispersion derived from previous inelastic neutron scattering data is in disagreement with modern theoretical calculations, pointing to the necessity for further experimental validation. Here, in this study, we use inelastic neutron scattering experiments on polycrystalline ZrN at 6, 100, 300, 400, and 600 K, and density functional theory (DFT) calculations to study the momentum-resolved scattering and the phonon density of states. Both experimental and theoretical results reveal a phonon cutoff energy near 65 meV, in stark disagreement with previous single-crystal neutron scattering measurements indicating a cutoff near 75 meV. The 65 meV cutoff energy is, however, in reasonable agreement with previous measurements on ZrN 0.9 . Consistency between our theoretical and experimental results confirms that ZrN is a wide phonon band gap system and that DFT provides a reliable description of its phonons.

DFT↗
NASA NTRS2011

Thermoelectric Performance Enhancement by Surrounding Crystalline Semiconductors with Metallic Nanoparticles

Direct conversion of thermal energy to electricity by thermoelectric (TE) devices may play a key role in future energy production and utilization. However, relatively poor performance of current TE materials has slowed development of new energy conversion applications. Recent reports have shown that the dimensionless Figure of Merit, ZT, for TE devices can be increased beyond the state-of-the-art level by nanoscale structuring of materials to reduce their thermal conductivity. New morphologically designed TE materials have been fabricated at the NASA Langley Research Center, and their characterization is underway. These newly designed materials are based on semiconductor crystal grains whose surfaces are surrounded by metallic nanoparticles. The nanoscale particles are used to tailor the thermal and electrical conduction properties for TE applications by altering the phonon and electron transport pathways. A sample of bismuth telluride decorated with metallic nanoparticles showed less thermal conductivity and twice the electrical conductivity at room temperature as compared to pure Bi2Te3. Apparently, electrons cross easily between semiconductor crystal grains via the intervening metallic nanoparticle bridges, but phonons are scattered at the interfacing gaps. Hence, if the interfacing gap is larger than the mean free path of the phonon, thermal energy transmission from one grain to others is reduced. Here we describe the design and analysis of these new materials that offer substantial improvements in thermoelectric performance.

Kim, Hyun-Jung↗
DOE OSTI2024

Phonon excitations in Eu 2 Ir 2 O 7 probed by inelastic x-ray scattering

The study of phonon dynamics and its interplay with magnetic ordering is crucial for understanding the unique quantum phases in the pyrochlore iridates. Here, through inelastic x-ray scattering on a single crystal sample of the pyrochlore iridate Eu 2 Ir 2 O 7 , we map out the phonon excitation spectra in Eu 2 Ir 2 O 7 and compare them with the theoretical phonon spectra calculated using the density functional theory. Further, possible phonon renormalization across the magnetic long-range order transition is observed in our experiments, which is consistent with the results of the previous Raman scattering experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Nanoscale Decoupling of Carrier-Phonon Transport in Carbon Nanotube-Halide Perovskite Heterostructures

In conventional semiconductors, electrical and thermal conductivity are typically coupled, posing a challenge in optimizing both simultaneously. Overcoming this inherent trade-off enables strategies for advancing electronic applications. Herein, a strategy is demonstrated to decouple electrical and thermal conductivity trade-off by creating heterostructures of highly conductive single-walled carbon nanotubes (SWCNTs) coated with low conductivity hybrid perovskites. Coating SWCNTs with methylammonium lead iodide perovskite results in an enhancement in electrical conductivity (408-1266 S cm-1) due to p-type doping followed by a threefold decrease of the in-plane thermal conductivity (3.3-1 W m-1 K-1), compared to pristine SWCNTs. Molecular dynamics simulations uncover phonon boundary scattering at the SWCNT/perovskite interface as well as localization of methylammonium-related and softening of the Pb-I-related phonon modes in methylammonium lead iodide perovskite decreasing the thermal conductivity.

14 SOLAR ENERGY↗
DOE OSTI2022

Phonon spectrum of $\mathrm{Pr_2Zr_2O_7}$ and $\mathrm{Pr_2Ir_2O_7}$ as evidence of coupling of the lattice with electronic and magnetic degrees of freedom

Magnetic materials with pyrochlore crystal structure form exotic magnetic states due to the high lattice frustration. Here in this work we follow the effects of coupling of the lattice and electronic and magnetic degrees of freedom in two praseodymium-based pyrochlores $\mathrm{Pr_2Zr_2O_7}$ and $\mathrm{Pr_2Ir_2O_7}$. In either of these materials, the presence of magnetic interactions does not lead to magnetically ordered low temperature states; however, their electronic properties are different. A comparison of Raman phonon spectra of $\mathrm{Pr_2Zr_2O_7}$ and $\mathrm{Pr_2Ir_2O_7}$ allows us to identify magnetoelastic coupling in $\mathrm{Pr_2Zr_2O_7}$ that elucidates its magnetic properties at intermediate temperatures and allows us to characterize phonon-electron scattering in the semimetallic $\mathrm{Pr_2Ir_2O_7}$. We also show that the effects of random disorder on the Raman phonon spectra is small.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Single-Atom-Resolved Vibrational Spectroscopy of a Dislocation

Dislocations in III-nitride semiconductors impede heat transport, leading to localized overheating, which severely limits the performance and reliability of optoelectronic and power devices. Current research on phonon–dislocation interactions primarily addresses bulk materials, focusing on the average effects at specific dislocation densities. However, phonon resistance from dislocation scattering arises from both short-range core interactions and long-range strain field interactions, which remain largely unexplored. Here, in this study, electron energy-loss spectroscopy is used to investigate a GaN dislocation. Vibrational modes localized on specific core atoms are revealed, reflecting short-range interactions. Additionally, phonon energy shifts driven by strain fields surrounding the dislocation are observed, reflecting long-range interactions. Ab initio calculations support these findings and draw out additional details. This work establishes a paradigm for probing defect-induced phonon scattering at the single-atom level, revealing how dislocations affect phonon behavior through atomic reconstruction and strain engineering, thus offering insights for designing improved material functionalities.

III-nitride semiconductors↗
DOE OSTI2022

Reexamination of hydrodynamic phonon transport in thin graphite

The recent hydrodynamic phonon transport theory for graphitic materials has been supported by the measurements of the second sound at temperatures up to about 100 K. When boundary scattering becomes comparable to momentum-conserving normal phonon scattering processes that are responsible for phonon hydrodynamics, Poiseuille phonon flow phenomena can emerge to give rise to unique size-dependent thermal conductivity in thin graphite. Here, we examine the thickness range for the Poiseuille phonon flow to become observable in thin graphite with the use of both deviational Monte Carlo simulation of the Peierls-Boltzmann transport equation and four-probe thermal transport measurements. As the basal-plane thermal conductivity calculated by prior first-principles theories saturates to the graphite value when the thickness is increased to five graphene layers, the phonon dispersion of graphite is used in the current calculations of thin graphite of micrometer thickness and a 23-layer thick ultrathin graphite (UTG) sample. The calculations show that diffuse surface scattering by surface defects can lead to Poiseuille phonon flow at 50 K in thin graphite with the thickness close to several micrometers but not in the 65 μm thin graphite and 23-layer UTG, where phonon scattering by the top and bottom surfaces become, respectively, much less and more frequent than the normal processes. In addition, the calculation results with the bulk graphite dispersion and diffuse surface scattering show decreased basal-plane thermal conductivity with decreasing thickness, opposite to recent thermocouple measurements of thin graphite samples. In comparison, the calculation results reveal that partially diffuse surface defect scattering can yield the four-probe measurement results of UTG samples, which are prepared here with an improved process to minimize surface contamination.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Collapse of Jahn-Teller phonons in La 1−x Sr x MnO 3 with weak magnetoresistance

Perovskite manganites are quantum materials exhibiting competing interactions inducing colossal magnetoresistance (CMR). The prevailing theory of CMR highlights the essential role of electron-phonon coupling (EPC), but mounting evidence suggests the underlying mechanism is more complicated. Here, we investigate phonons and spin-phonon coupling in ferromagnetic CMR manganites La 1−x Sr x MnO 3 (x=0.2,0.3) with relatively small CMR associated with melting of the magnetic order above room temperature. High-resolution neutron scattering experiments combined with density functional theory (DFT) show that the low-temperature ferromagnetic phase is conventional: neutron scattering from phonons agrees with DFT predictions and magnons follow sinusoidal dispersions. Fluctuating magnetic moments and low-energy phonons remain conventional in the high-temperature paramagnetic phase, indicating the Mn and La/Sr sublattices are not strongly perturbed by melting of ferromagnetism. In contrast, the Jahn–Teller-active optical oxygen vibrations collapse entirely above the Curie temperature, despite low CMR in these compositions, with some of the lost spectral weight reappearing as quasielastic scattering. We attribute this highly anomalous behavior to giant EPC in the charge and/or orbital channel. It drives cooperative diffusive motion of quasistatic carrier-trapping oxygen sublattice distortions once ferromagnetism disappears. We hypothesize the magnitude of magnetoresistance correlates with the rate of diffusion rather than with the strength of Jahn–Teller EPC.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Perturbation theory and thermal transport in mass-disordered alloys: Insights from Green's function methods

Lowest-order quantum perturbation theory (Fermi's golden rule) for phonon-disorder scattering has been used to predict thermal conductivities in several semiconducting alloys with surprising success given its underlying hypothesis of weak and dilute disorder. In this paper, we explain how this is possible by focusing on the case of maximally mass-disordered Mg 2 Si 1-x Sn x . In this work, we use a Chebyshev polynomials Green's function method, which allows a full treatment of disorder on very large systems (tens of millions of atoms) to probe individual phonon linewidths and frequency-resolved thermal transport. We demonstrate that the success of perturbation theory originates from the specific form of mass disorder terms in the phonon Green's function and from the interplay between anharmonic and disorder scattering.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Engineering phonon transport through cation disorder in dimensionally constricted high entropy MXene

Designing materials with low thermal conductivity is a crucial objective for applications in thermal insulation and thermoelectrics. Traditional methods such as doping, mechanical strain and introducing defects in perfect crystals have been widely explored to impede the flow of heat. Here, this work introduces dimensional constriction and cationic disorder as novel avenues to manipulate lattice thermal conductivity (LTC). High entropy materials characterized by random distribution of multiple elements, creates a suitable environment for thermal insulation due to its configurational disorder and local lattice distortions. On the other hand, MXenes, derived from MAX-phase, have garnered considerable attention due to their unique structural attributes, leading to potential applications in catalysis and energy storage. Ti 2 AlC MAX-phase is examined to understand the impact of dimensional constriction on phonon transport of Ti 2 C with cationic disorder, i.e., (Ti 0.25 Nb 0.25 Cr 0.25 Ta 0.25 ) 2 C. The exponential reduction in LTC of HE-MXene is attributed to disorder scattering that significantly limits phonon mean free path (MFP) and relaxation time. The spread of mode-resolved LTC with MFP highlights the influence of disorder on phonon scattering. This work provides a systematic approach to engineer LTC through dimensional constriction and cationic disorder, laying the foundation for tailored materials with desired thermal properties.

2D materials↗
DOE OSTI2025

Grain Boundary-Limited Thermal Transport in Suspended Thin Graphite across an Unexplored Thickness Regime

Here, we present systematic thermal conductivity (κ) measurements of suspended thin graphite ribbons, 234–527 nm thick, using a four-probe 3ω method. Unlike recent reports of phonon hydrodynamics and exceptionally high κ in micrometer-thick graphite ( Science, 2020), we observe significantly lower κ and no signatures of collective phonon flow in this intermediate thickness regime. Instead, our measured κ lies between few-layer graphene and bulk graphite. These results agree with a first-principles-informed Peierls–Boltzmann transport model with spatially resolved Monte Carlo sampling. Additionally, the temperature for the peak κ shifts lower with increasing thickness, due to the interplay of phonon-boundary and phonon-isotope scattering. Incorporating grain boundary scattering into simulations is necessary to replicate the experimental trends. These findings delineate the boundary between ballistic, hydrodynamic, and diffusive transport regimes in graphite and underscore the dominant role of disorder and geometry in phonon transport in quasi-two-dimensional materials, offering insights for nanoscale thermal management.

Boltzmann transport model↗
DOE OSTI2022

Thermal Hall conductivity of electron-doped cuprates

Measurements of the thermal Hall conductivity in hole-doped cuprates have shown that phonons acquire chirality in a magnetic field both in the pseudogap phase and in the Mott insulator state. The microscopic mechanism at play is still unclear. A number of theoretical proposals are being considered including skew scattering of phonons by various defects, the coupling of phonons to spins, and a state of loop-current order with the appropriate symmetries, but more experimental information is required to constrain theoretical scenarios. Here we present our study of the thermal Hall conductivity κ xy in the electron-doped cuprates Nd 2–x Ce x CuO 4 and Pr 2–x Ce x CuO 4 for dopings across the phase diagram, from x = 0 in the insulating antiferromagnetic phase up to x = 0.17 in the metallic phase above optimal doping. We observe a large negative thermal Hall conductivity at all dopings in both materials. Since heat conduction perpendicular to the CuO 2 planes is dominated by phonons, the large thermal Hall conductivity we observe in electron-doped cuprates for a heat current in that direction must also be due to phonons, as in hole-doped cuprates. However, the degree of chirality, measured as the ratio |κ xy /κ xx | where κ xx is the longitudinal thermal conductivity, is much larger in the electron-doped cuprates. Here, we discuss various factors that may be involved in the mechanism that confers chirality to phonons in cuprates, including short-range spin correlations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Geometrical quasi-ballistic effects on thermal transport in nanostructured devices

In this work, we employ thermoreflectance thermal imaging to directly measure the steady-state two-dimensional (2D) temperature field generated by nanostructured heat sources deposited on silicon substrate with different geometrical configurations and characteristic sizes down to 400nm. The analysis of the results using Fourier’s law not only breaks down as size scales down, but it also fails to capture the impact of the geometry of the heat source. The substrate effective Fourier thermal conductivities fitted to wire-shaped and circular-shaped structures with identical characteristic lengths are found to display up to 40% mismatch. Remarkably, a hydrodynamic heat transport model reproduces the observed temperature fields for all device sizes and shapes using just intrinsic Si parameters, i.e., a geometry and size-independent thermal conductivity and nonlocal length scale. The hydrodynamic model provides insight into the observed thermal response and of the contradictory Fourier predictions. We discuss the substantial Silicon hydrodynamic behavior at room temperature and contrast it to InGaAs, which shows less hydrodynamic effects due to dominant phonon-impurity scattering.

42 ENGINEERING↗
DOE OSTI2023

Phonon dynamics in the generalized Kitaev spin liquid

Candidate materials for the Kitaev spin liquid generically have residual interactions beyond the Kitaev coupling. It therefore becomes necessary to understand how signatures of the quantum spin liquid, e.g., fractionalization of the spin excitations, are affected by the presence of these interactions. Recently it was shown that phonon dynamics is an indirect but effective probe to study fractionalized excitations in the Kitaev spin liquid. Ultrasound experiments can measure sound attenuation, which should show characteristic temperature and angular dependence of the sound-attenuation coefficient if the scattering of phonons happens predominantly on Majorana fermions. So far the computation of the sound attenuation was only done in the pure spin-phonon coupled Kitaev model, without taking into account residual interactions. In order to understand experimental signatures, here we present a mean-field study of the sound attenuation in the generalized J-K_Γ model, which is relevant to candidate materials. Further, our findings show that as long as the system is in the spin liquid phase, characteristic features of the sound attenuation remain observable even in the presence of residual interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Footprints of Kitaev spin liquid in the Fano lineshape of Raman-active optical phonons

We develop a theoretical description of the Raman spectroscopy in the spin-phonon-coupled Kitaev system and show that it can provide observable signatures of fractionalized excitations characteristic of the underlying spin-liquid phase. In particular, we obtain the explicit form of the phonon modes and construct the coupling Hamiltonian based on the D 3d symmetry. We then systematically compute the Raman intensity and show that the spin-phonon coupling renormalizes phonon propagators and generates the salient Fano lineshape. We find that the temperature evolution of the Fano lineshape displays two crossovers, and the low-temperature crossover shows pronounced magnetic-field dependence. We thus identify the observable effect of the Majorana fermions and the Z2 gauge fluxes encoded in the Fano lineshape. Our results are consistent with the phonon Raman scattering experiments in the candidate material α-RuCl 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2020

High Thermoelectric Performance and Defect Energetics of Multipocketed Full Heusler Compounds

We report a first-principles density-functional study of electron-phonon interactions in and thermoelectric transport properties of the full Heusler compounds Sr 2 BiAu and Sr 2 SbAu. Our results show that ultrahigh intrinsic bulk thermoelectric performance across a wide range of temperatures is physically possible and point to the presence of multiply degenerate and highly dispersive carrier pockets as the key factor for achieving this. Sr 2 BiAu, which features ten energy-aligned low-effective-mass pockets (six along Γ-X and four at L), is predicted to deliver n-type zT=0.4-4.9 at T=100-700 K. Comparison with the previously investigated compound Ba 2 BiAu shows that the additional L pockets in Sr 2 BiAu significantly increase its low-temperature power factor to a maximum value of 12 mW m -1 K -2 near T=300 K. However, at high temperatures the power factor of Sr 2 BiAu drops below that of Ba 2 BiAu because the L states are heavier and subject to strong scattering by phonon deformation, as opposed to the lighter Γ-X states, which are limited by polar-optical scattering. Sr2SbAu is predicted to deliver a lower n-type zT=3.4 at T=750 K due to appreciable misalignment between the L and Γ-X carrier pockets, generally heavier scattering, and a slightly higher lattice thermal conductivity. Soft acoustic modes, which are responsible for the low lattice thermal conductivity, also increase the vibrational entropy and high-temperature stability of these Heusler compounds, suggesting that their experimental synthesis may be feasible. The dominant intrinsic defects are found to be Au vacancies, which drive the Fermi level towards the conduction band and work in favor of n-doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Visible Out-of-plane Polarized Luminescence and Electronic Resonance in Black Phosphorus

Black phosphorus (BP) is unique among layered materials because of its homonuclear lattice and strong structural anisotropy. While recent investigations on few-layer BP have extensively explored the in-plane (a, c) anisotropy, much less attention has been given to the out-of-plane direction (b). Here, the optical response from bulk BP is probed using polarization-resolved photoluminescence (PL), photoluminescence excitation (PLE), and resonant Raman scattering along the zigzag, out-of-plane, and armchair directions. An unexpected b-polarized luminescence emission is detected in the visible, far above the fundamental gap. PLE indicates that this emission is generated through b-polarized excitation at 2.3 eV. The same electronic resonance is observed in resonant Raman with the enhancement of the A g phonon modes scattering efficiency. These experimental results are fully consistent with DFT calculations of the permittivity tensor elements and demonstrate the remarkable extent to which the anisotropy influences the optical properties and carrier dynamics in black phosphorus.

36 MATERIALS SCIENCE↗