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1. Perspective on multi-scale simulation of thermal transport in solids and interfaces

   https://doi.org/10.1039/d0cp03372c  

   Hu, Ming; Yang, Zhonghua (January 2021, Physical Chemistry Chemical Physics)

   null (Ed.)

   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. 

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2. Strong laser polarization control of coherent phonon excitation in van der Waals material Fe3GeTe2

   https://doi.org/10.1038/s41699-021-00275-4  

   Gong, Yu; Hu, Ming; Harris, Nico; Yang, Zhonghua; Xie, Ti; Teklu, Alem; Kuthirummal, Narayanan; koenemann, Jacob; Xu, Xianghan; Cheong, Sang-Wook; et al (December 2022, npj 2D Materials and Applications)

   Abstract Optical manipulation of coherent phonon frequency in two-dimensional (2D) materials could advance the development of ultrafast phononics in atomic-thin platforms. However, conventional approaches for such control are limited to doping, strain, structural or thermal engineering. Here, we report the experimental observation of strong laser-polarization control of coherent phonon frequency through time-resolved pump-probe spectroscopic study of van der Waals (vdW) materials Fe 3 GeTe 2 . When the polarization of the pumping laser with tilted incidence is swept between in-plane and out-of-plane orientations, the frequencies of excited phonons can be monotonically tuned by as large as 3% (~100 GHz). Our first-principles calculations suggest the strong planar and vertical inter-atomic interaction asymmetry in layered materials accounts for the observed polarization-dependent phonon frequencies, as in-plane/out-of-plane polarization modifies the restoring force of the lattice vibration differently. Our work provides insightful understanding of the coherent phonon dynamics in layered vdW materials and opens up new avenues to optically manipulating coherent phonons. 

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3. Size‐ and Temperature‐Dependent Suppression of Phonon Thermal Conductivity in Carbon Nanotube Thermoelectric Films

   https://doi.org/10.1002/aelm.202000746  

   Wesenberg, Devin J.; Roos, Michael J.; Avery, Azure D.; Blackburn, Jeffrey L.; Ferguson, Andrew J.; Zink, Barry L. (October 2020, Advanced Electronic Materials)

   Abstract Heat transport in nanoscale carbon materials such as carbon nanotubes and graphene is normally dominated by phonons. Here, measurements of in‐plane thermal conductivity, electrical conductivity, and thermopower are presented from 77–350 K on two films with thickness <100 nm formed from semiconducting single‐walled carbon nanotubes. These measurements are made with silicon–nitride membrane thermal isolation platforms. The two films, formed from disordered networks of tubes with differing tube and bundle size, have very different thermal conductivity. One film matches a simple model of heat conduction assuming constant phonon velocity and mean free path, and 3D Debye heat capacity with a Debye temperature of 770 K. The second film shows a more complicated temperature dependence, with a dramatic drop in a relatively narrow window near 200 K where phonon contributions to thermal conductivity essentially vanish. This causes a corresponding large increase in thermoelectric figure‐of‐merit at the same temperature. A better understanding of this behavior can allow significant improvement in thermoelectric efficiency of these low‐cost earth‐abundant, organic electronic materials. Heat and charge conductivity near room temperature is also presented as a function of doping, which provides further information on the interaction of dopant molecules and phonon transport in disordered nanotube films. 

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4. Low-temperature heat transport of the zigzag spin-chain compound SrEr ₂ O ₄

   https://doi.org/10.1088/1674-1056/ac5e97  

   Chu, Liguo; Guang, Shuangkui; Zhou, Haidong; Zhu, Hong; Sun, Xuefeng (August 2022, Chinese Physics B)

   Low-temperature thermal conductivity ( κ ), as well as the magnetic properties and specific heat, are studied for the frustrated zigzag spin-chain material SrEr 2 O 4 by using single-crystal samples. The specific heat data indicate the long-range antiferromagnetic transition at ∼ 0.73 K and the existence of strong magnetic fluctuations. The magnetizations at very low temperatures for magnetic field along the c axis (spin chain direction) or the a axis reveal the field-induced magnetic transitions. The κ shows a strong dependence on magnetic field, applied along the c axis or the a axis, which is closely related to the magnetic transitions. Furthermore, high magnetic field induces a strong increase of κ . These results indicate that thermal conductivity along either the c axis or the a axis are mainly contributed by phonons, while magnetic excitations play a role of scattering phonons. 

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5. Crystal Growth and Thermal Properties of Quasi-One-Dimensional van der Waals Material ZrSe3

   https://doi.org/10.3390/mi13111994  

   Xu, Youming; Guo, Shucheng; Chen, Xi (November 2022, Micromachines)

   ZrSe3 with a quasi-one-dimensional (quasi-1D) crystal structure belongs to the transition metal trichalcogenides (TMTCs) family. Owing to its unique optical, electrical, and optoelectrical properties, ZrSe3 is promising for applications in field effect transistors, photodetectors, and thermoelectrics. Compared with extensive studies of the above-mentioned physical properties, the thermal properties of ZrSe3 have not been experimentally investigated. Here, we report the crystal growth and thermal and optical properties of ZrSe3. Millimeter-sized single crystalline ZrSe3 flakes were prepared using a chemical vapor transport method. These flakes could be exfoliated into microribbons by liquid-phase exfoliation. The transmission electron microscope studies suggested that the obtained microribbons were single crystals along the chain axis. ZrSe3 exhibited a specific heat of 0.311 J g−1 K−1 at 300 K, close to the calculated value of the Dulong–Petit limit. The fitting of low-temperature specific heat led to a Debye temperature of 110 K and an average sound velocity of 2122 m s−1. The thermal conductivity of a polycrystalline ZrSe3 sample exhibited a maximum value of 10.4 ± 1.9 W m−1 K−1 at 40 K. The thermal conductivity decreased above 40 K and reached a room-temperature value of 5.4 ± 1.3 W m−1 K−1. The Debye model fitting of the solid thermal conductivity agreed well with the experimental data below 200 K but showed a deviation at high temperatures, indicating that optical phonons could substantially contribute to thermal transport at high temperatures. The calculated phonon mean free path decreased with temperatures between 2 and 21 K. The mean free path at 2 K approached 3 μm, which was similar to the grain size of the polycrystalline sample. This work provides useful insights into the preparation and thermal properties of quasi-1D ZrSe3. 

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