Interface-facilitated energy transport in coupled Frenkel–Kontorova chains

Su, Ruixia; Yuan, Zhao; Wang, Jun; Zheng, Zhigang

doi:10.1007/s11467-015-0548-z

Cited by 4 publications

(4 citation statements)

References 54 publications

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“…其中 υ i 、r i 、m i 、v i 和 U i 分别表示第 i 个原子的速度、位置、质量、位力和势能。本文对体系进行了 10 次独立计算以计算出平均热导率和误差。本文采用声子谱能量密度(Spectral energy density，SED)法计算 Yb 3 TaO 7 的声子色散关系。该方法直接将原子的振动轨迹投影到振动模式上，以确定振动能量在波矢-频率空间的分布 [15][16][17][18] : 0 ,, 2 , , , , 0 0 1 ( , )…”

Section: 引言热障涂层(Tbc)广泛应用于航空发动机和燃气轮机的高温热端部件表面，unclassified

Mechanism of amorphous-like thermal conductivity in binary oxide Yb3TaO7

Wang¹,

Tang²,

Che³

et al. 2023

Acta Phys. Sin.

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The materials with low thermal conductivity (κ) are both fundamentally interesting and technologically important in applications related to thermal energy conversion and thermal management, such as thermoelectric conversion devices, thermal barrier coatings, and thermal storage. Therefore, understanding the physical mechanisms of glass-like heat conduction in crystalline materials is essential for the development and design of low-κ materials. In this paper, the microscopic phonon mechanisms of glass-like low κ in binary simple crystal Yb3TaO7 with fluorite structure are revealed by using the equilibrium molecular dynamics, phonon spectral energy density, and lattice dynamics. Meanwhile, the weberite-structured Yb3TaO7 is also included for comparison. The calculated κ indicates that fluorite Yb3TaO7 has a glass-like low κ while weberite Yb3TaO7 has a crystal κ. Such a low κ in fluorite Yb3TaO7 is mainly due to the large difference in interatomic force between O-Yb and O-Ta. This differing atomic bonding can significantly soften the phonon modes and thus limit phonon transport. To further describe the microscopic phonon thermal conduction, the single-channel model based on the phonon gas model is first applied to calculate the total κ. However, the single-channel model significantly underestimates the κ, suggesting the presence of non-normal phonons in Yb3TaO7. Based on this, vibrational mode decomposition is conducted throughout the entire phonon spectrum of fluorite- and weberite-type Yb3TaO7. It is found that most modes in fluorite Yb3TaO7 fall in the Ioffe—Regel regime and exhibit a strongly diffusive nature. Such diffusive modes cannot be described by the phonon gas model. Based on the decomposed phonon modes, the dual-channel model involving diffusive and propagating modes is applied to describe the phonon thermal conduction, by which the obtained results agree well with the experimental values. The vast majority (>90%) of heat in fluorite Yb3TaO7 is found to be transported by diffusive modes rather than propagating modes. Consequently, the κ of fluorite Yb3TaO7 increases with the increase in temperature, exhibiting a unique glass-like nature. In particular, contrary to conventional wisdom, the optical phonon modes in fluorite Yb3TaO7 play a significant or even decisive role in thermal conduction, which could add a new physical dimension to the regulation of κ in solid materials. Overall, the new understanding of the link between chemical bonding and glass-like κ could contribute to the development and design of low-κ materials.

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Section: 引言热障涂层(Tbc)广泛应用于航空发动机和燃气轮机的高温热端部件表面，unclassified

Mechanism of amorphous-like thermal conductivity in binary oxide Yb3TaO7

Wang¹,

Tang²,

Che³

et al. 2023

Acta Phys. Sin.

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“…The procedure of brute force calculations is as follows: (1). generating thousands of random samples of matrix B; (2). calculating matrix inversions; (3).…”

Section: A Coherent Potential Approximationmentioning

confidence: 99%

“…Hence it is important to study how power dissipation especially Joule heat is dissipated in nano-devices. Since phonon transport is one of the primary dissipation mechanisms, investigating phonon transport through nano-devices 1,2 can obtain important information in order to design low power devices. From scientific point of view, phonon quantum transport has shown a number of interesting phenomena such as the quantized thermal conductance 3 , breakdown of Fourier's law in nanoscale systems 4 , phonon filtering 5 , and topological phononic crystals [6][7][8] , to name just a few.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Full counting statistics of phonon transport in disordered systems

Zhang

Wang

2020

Front. Phys.

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The coherent potential approximation (CPA) within full counting statistics (FCS) formalism is shown to be a suitable method to investigate average electric conductance, shot noise as well as higher order cumulants in disordered systems. We develop a similar FCS-CPA formalism for phonon transport through disordered systems. As a byproduct, we derive relations among coefficients of different phonon current cumulants. We apply the FCS-CPA method to investigate phonon transport properties of graphene systems in the presence of disorders. For binary disorders as well as Anderson disorders, we calculate up to the 8-th phonon transmission moments and demonstrate that the numerical results of the FCS-CPA method agree very well with that of the brute force method. The benchmark shows that the FCS-CPA method achieves 20 times more speedup ratio. Collective features of phonon current cumulants are also revealed.

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Coherence-enhanced thermal amplification for small systems

Zhang

Andresen

et al. 2021

Physica A: Statistical Mechanics and its Applications

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Interface-facilitated energy transport in coupled Frenkel–Kontorova chains

Cited by 4 publications

References 54 publications

Mechanism of amorphous-like thermal conductivity in binary oxide Yb<sub>3</sub>TaO<sub>7</sub>

Mechanism of amorphous-like thermal conductivity in binary oxide Yb<sub>3</sub>TaO<sub>7</sub>

Full counting statistics of phonon transport in disordered systems

Coherence-enhanced thermal amplification for small systems

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