<i>Ab initio</i>
 determination of ultrahigh thermal conductivity in ternary compounds

Wu, Huan; Fan, Hang; Hu, Yongjie

doi:10.1103/physrevb.103.l041203

Cited by 15 publications

(7 citation statements)

References 36 publications

(95 reference statements)

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“…The most thermally conductive bulk material is diamond (2000–3500 W/m K). − In addition to diamond, only isotope-enriched cubic boron nitride (∼1600 W/m K), cubic boron arsenide (750–1160 W/m K), − and pyrolytic graphite (∼2000 W/m K) have been experimentally verified to have thermal conductivities greater than 1000 W/m K (Table S1). In theory, θ phase TaN (995 W/m K), R 3 m BNC 2 (2100 W/m K), Pmm 2 BNC 2 (1242 W/m K), and tetrahedral carbon allotropes (860–1700 W/m K) , have been predicted to have ultrahigh thermal conductivities (Table S1). An interesting question is which kind of material can have an ultrahigh thermal conductivity?…”

Section: Introductionmentioning

confidence: 99%

An Efficient Strategy for Searching High Lattice Thermal Conductivity Materials

Liu

Song

et al. 2022

ACS Appl. Energy Mater.

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Searching for high thermal conductivity materials to efficiently conduct heat for various applications is a long-term endeavor. In 1973, Slack gave four rules for a material with high thermal conductivity, including low atomic mass, strong interatomic bonds, simple crystal structure, and low lattice anharmonicity. Comparing the thermal conductivities of 5 carbon allotropes carefully selected from the Carbon Allotrope Database, we found that a high symmetry operation number SO or a small atom number n in the primitive unit cell can significantly reduce the phonon−phonon scattering phase space. Based on SO and n, we comprehensively searched the Database of 803 carbon allotropes and found that the bcc-C6 allotrope has a high thermal conductivity owing to its high SO of 96 and small n of 6. The calculated lattice thermal conductivity of bcc-C6 can reach 2198 W/m K at room temperature if its atomic packing fraction equals that of diamond. Our findings indicate that high crystal symmetry can be employed as an efficient strategy to search for materials with high thermal conductivity.

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Section: Introductionmentioning

confidence: 99%

An Efficient Strategy for Searching High Lattice Thermal Conductivity Materials

Liu

Song

et al. 2022

ACS Appl. Energy Mater.

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“…Recently, some HTC compounds have been predicted based on first principles calculations. For instance, binary boron compounds and ternary boron compounds are reported 17 , 29 , 30 , both with thermal conductivity ( κ ) higher than 500 W m −1 K −1 . Especially, a remarkably high κ of 1300 W m −1 K −1 for boron arsenide (BAs) has been confirmed by both theoretical calculations 31 , 32 and experimental measurements 25 – 27 .…”

Section: Introductionmentioning

confidence: 99%

Deep-potential enabled multiscale simulation of gallium nitride devices on boron arsenide cooling substrates

Wu,

Zhou,

Huang

et al. 2024

Nat Commun

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High-efficient heat dissipation plays critical role for high-power-density electronics. Experimental synthesis of ultrahigh thermal conductivity boron arsenide (BAs, 1300 W m−1K−1) cooling substrates into the wide-bandgap semiconductor of gallium nitride (GaN) devices has been realized. However, the lack of systematic analysis on the heat transfer across the GaN-BAs interface hampers the practical applications. In this study, by constructing the accurate and high-efficient machine learning interatomic potentials, we perform multiscale simulations of the GaN-BAs heterostructures. Ultrahigh interfacial thermal conductance of 260 MW m−2K−1 is achieved, which lies in the well-matched lattice vibrations of BAs and GaN. The strong temperature dependence of interfacial thermal conductance is found between 300 to 450 K. Moreover, the competition between grain size and boundary resistance is revealed with size increasing from 1 nm to 1000 μm. Such deep-potential equipped multiscale simulations not only promote the practical applications of BAs cooling substrates in electronics, but also offer approach for designing advanced thermal management systems.

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“…To dissect the phonon polarization mechanisms influenced by the Moiré angle, we developed first-principles analysis [37][38][39] to understand the interfacial phonon transmission. Based on density functional theory, we hypothesize that thermal transport in the twisted structure is mediated through coherent waves established between phonon spectra from one atomic layer and the other.…”

Section: First-principles Theory For Polarized Phonon Transmission In...mentioning

confidence: 99%

Moiré Pattern Controlled Phonon Polarizer Based on Twisted Graphene

Qin,

Dai,

et al. 2024

Advanced Materials

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Atomically twisted van der Waals materials featuring Moiré patterns present new design possibilities and demonstrate unconventional behaviors in electrical, optical, spintronic, and superconducting properties. However, experimental exploration of thermal transport across Moiré patterns has not been as extensive, despite its critical role in nanoelectronics, thermal management, and energy conversion. Here, we conduct the first experimental investigation into thermal transport across twisted graphene, demonstrating the concept of a phonon polarizer achieved by manipulating the rotational misalignment between adjacent stacked layers. Our approach includes thorough structural characterizations and atomistic modeling of various twisted graphene configurations, along with direct measurements of thermal and acoustic transport using ultrafast spectroscopies. For the first time, we have measured a significant modulation – up to 631% – in the thermal conductance of twisted graphene by reducing phonon transmissions as a function of Moiré angles, while a high acoustic transmission maintains across all twist configurations. By comparing experiments with first‐principles calculations using density functional theory and molecular dynamics simulations, mode‐dependent phonon transmission between monolayer graphene are quantified based on the angle alignment of phonon band structures. We investigate mode‐specific phonon transmission and attribute the pronounced polarizing effect to the distortion over the coupling phase space especially from flexural phonon modes. The modeling results agree with experimental data, verifying the dominant tuning mechanisms in adjusting phonon transmission from high‐frequency thermal modes while negligible effects on low‐frequency acoustic modes near Brillouin zone center. This study offers crucial insights into the fundamental thermal transport in Moiré structures, opening avenues for the invention of advanced thermal devices and new design methodologies based on manipulations of vibrational band structures and phonon spectra.This article is protected by copyright. All rights reserved

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Ab initio determination of ultrahigh thermal conductivity in ternary compounds

Cited by 15 publications

References 36 publications

An Efficient Strategy for Searching High Lattice Thermal Conductivity Materials

An Efficient Strategy for Searching High Lattice Thermal Conductivity Materials

Deep-potential enabled multiscale simulation of gallium nitride devices on boron arsenide cooling substrates

Moiré Pattern Controlled Phonon Polarizer Based on Twisted Graphene

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