An official website of the United States government
For multi-layered 2D materials, although its c-axis has a much lower thermal conductivity than the a-axis, its phonon mean free path has been confirmed to be very long, e.g., in the order of 100s nm at room temperature for multi-layered graphene. An anisotropic specific heat concept has been proposed in the past to explain this very long mean free path. This work carries out detailed atomistic modeling to quantify the anisotropic specific heat concept and reports the discovery of anisotropic temperatures in multi-layered 2D materials under ultrafast surface heating. Extremely fast c-phonon energy transport is discovered, and the non-Fourier effect is observed for both a-phonons and c-phonons. The energy coupling factor between these two modes of phonons is determined to be in the order of 1016 W K−1 m−3, with the specific number depending on the structure location. The anisotropic temperature concept is also quantitatively confirmed based on the lattice Boltzmann method simulation. The anisotropic temperature concept does not violate the physics that temperature is a scalar; rather, it is developed to distinguish the temperatures of phonons that travel in different directions. This concept is universally applicable to other 2D materials to describe the heat conduction in the in-plane and out-of-plane directions that feature different interatomic bonds.
more »
« less
Perspective on multi-scale simulation of thermal transport in solids and interfaces
Phonon-mediated thermal transport is inherently multi-scale. The wave-length of phonons (considering phonons as waves) is typically at the nanometer scale; the typical size of a phonon wave energy packet is tens of nanometers, while the phonon mean free path (MFP) can be as long as microns. At different length scales, the phonons will interact with structures of different feature sizes, which can be as small as 0D defects (point defects), short to medium range linear defects (dislocations), medium to large range 2D planar defects (stacking faults and twin boundaries), and large scale 3D defects (voids, inclusions, and various microstructures). The nature of multi-scale thermal transport is that there are different heat transfer physics across different length scales and in the meantime the physics crossing the different scales is interdependent and coupled. Since phonon behavior is usually mode dependent, thermal transport in materials with a combined micro-/nano-structure complexity becomes complicated, making modeling this kind of transport process very challenging. In this perspective, we first summarize the advantages and disadvantages of computational methods for mono-scale heat transfer and the state-of-the-art multi-scale thermal transport modeling. We then discuss a few important aspects of the future development of multi-scale modeling, in particular with the aid of modern machine learning and uncertainty quantification techniques. As more sophisticated theoretical and computational methods continue to advance thermal transport predictions, novel heat transfer physics and thermally functional materials will be discovered for the pertaining energy systems and technologies.
more »
« less
- PAR ID:
- 10230389
- Date Published:
- Journal Name:
- Physical Chemistry Chemical Physics
- Volume:
- 23
- Issue:
- 3
- ISSN:
- 1463-9076
- Page Range / eLocation ID:
- 1785 to 1801
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
More Like this
-
-
Abstract Point defects typically reduce the thermal conductivity (κ) of a crystal due to increased scattering of heat‐carrying phonons, a mechanism that is well understood and widely used to enhance or impede heat transfer in the material for different applications. Here an opposite effect is reported where the introduction of point defects in graphite with energetic particle irradiation increases its cross‐planeκby nearly a factor of two, from 10.8 to 18.9 W m K−1at room temperature. Integrated differential phase contrast imaging with scanning transmission electron microscopy revealed the creation of spiro interstitials in graphite by the irradiation. The enhancement inκis attributed to a remarkable mechanism that works to the benefit of phonon propagation in both the harmonic and anharmonic terms: these spiro interstitial defects covalently bridge neighboring basal planes, simultaneously enhancing acoustic phonon group velocity and reducing phonon–phonon scattering in the graphite structure. The enhancement ofκreveals an unconventional role of lattice defects in heat conduction, i.e., easing the propagation of heat‐carrying phonons rather than impeding them in layered materials, inspiring their applications for thermal management in heavily radiative environments.more » « less
-
Structural defects in one-dimensional heat conductors couple longitudinal (stretching) and transverse (bending) vibrations. This coupling results in the scattering of longitudinal phonons to transverse phonons and backward. We show that the decay rate of longitudinal phonons due to this scattering scales with their frequencies as ω3/2 within the long wavelength limit (ω → 0), which is a more efficient scattering compared to the traditionally considered Rayleigh scattering within the longitudinal band (ω2). This scattering results in temperature-independent thermal conductivity, depending on the size as κ ∝ L1/3 for sufficiently long materials. This predicted length dependence is observed in nanowires, although the temperature dependence seen there is possibly because of deviations from pure one-dimensional behavior. The significant effect of interaction of longitudinal phonons with transverse phonons is consistent with the earlier observations of a substantial suppression of thermal energy transport by kinks, obviously leading to such interaction, although anharmonic interaction can also be significant.more » « less
-
Abstract Radiation as a heat transfer mode inside a bulk material is usually negligible in comparison to conduction. Here, the contribution of radiation to energy transport inside a hyperbolic material, hexagonal boron nitride (hBN), is investigated. With hyperbolic dispersion, i.e., opposite signs of dielectric components along principal directions, phonon polaritons contribute significantly to energy transport due to a much greater number of propagating modes compared to that in a normal material. A many‐body model is developed to account for radiative heat transfer in a material with a nonuniform temperature distribution. The total radiative heat transfer through hBN is found to be largely contributed by the high‐κ modes within the Reststrahlen bands, and is comparable to phonon conduction. Experimental measurements of temperature‐dependent thermal transport also show that radiative contribution to thermal transport is of the same order as that from phonons. Therefore, this work shows, for the first time, radiative heat transfer inside a material can be comparable to phonon conductive heat transfer.more » « less
-
Modeling spin-wave (magnon) dynamics in novel materials is important to advance spintronics and spin-based quantum technologies. The interactions between magnons and lattice vibrations (phonons) limit the length scale for magnon transport. However, quantifying these interactions remains challenging. Here we show many-body calculations of magnon-phonon (mag-ph) coupling based on the ab initio Bethe-Salpeter equation. We derive expressions for mag-ph coupling matrices and compute them in 2D ferromagnets, focusing on hydrogenated graphene and monolayer CrI3. Our analysis shows that electron-phonon (e-ph) and mag-ph interactions differ significantly, where modes with weak e-ph coupling can exhibit strong mag-ph coupling (and vice versa), and reveals which phonon modes couple more strongly with magnons. In both materials studied here, the inelastic magnon relaxation time is found to decrease abruptly above the threshold for emission of strongly coupled phonons, thereby defining a low-energy window for efficient magnon transport. By averaging in this window, we compute the temperature-dependent magnon mean-free path, a key figure of merit for spintronics, entirely from first principles. The theory and computational tools shown in this work enable studies of magnon interactions, scattering, and dynamics in generic materials, advancing the design of magnetic systems and magnon- and spin-based devices.more » « less
- Free Publicly Accessible Full Text
-
Accepted Manuscript1.0
- Journal Article:
- https://doi.org/10.1039/d0cp03372c
