Survey of ab initio phonon thermal transport

Lindsay, Lucas; Hua, Chengyun; Ruan, Xiulin; Lee, S.

doi:10.1016/j.mtphys.2018.11.008

Cited by 138 publications

(77 citation statements)

References 258 publications

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“…Solving Eq. (12) with ab initio phonon dispersion and scattering matrix showed an excellent predictive power for thermal conductivity of bulk samples [42]. For the hydrodynamic regime, however, the assumption of spatially homogenous distribution function is not valid.…”

Section: Peierls-boltzmann Transport Equationmentioning

confidence: 99%

Hydrodynamic phonon transport: past, present and prospects

Lee¹,

Li²

2020

Nanoscale Energy Transport

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The hydrodynamic phonon transport was studied several decades ago for verifying the quantum theory of lattice thermal transport. Recent prediction of significant hydrodynamic phonon transport in graphitic materials shows its practical importance for high thermal conductivity materials and brought a renewed attention. As the study on this topic has been inactive to some extent for several decades, we aim at providing a brief overview of the past studies as well as very recent studies. The topics we discuss in this chapter include the collective motion of phonons, several approaches to solve the Peierls-Boltzmann transport equation for hydrodynamic phonon transport, the role of normal scattering for thermal resistance, and the propagation of second sound. Then, we close this chapter with our perspectives for the future studies and the practical implication of hydrodynamic phonon transport.

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Section: Peierls-boltzmann Transport Equationmentioning

confidence: 99%

Hydrodynamic phonon transport: past, present and prospects

Lee¹,

Li²

2020

Nanoscale Energy Transport

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“…For clean materials anharmonic three phonon umklapp scattering is often dominant in controlling thermal conductivity. 15 Guest atoms serving as rattlers may introduce low frequency vibrations that hybridize with the heat carrying acoustic modes. This will reduce the group velocity in the frequency range near the crossings of the acoustic branches with the guest atom vibrations due to hybridization with the rattler optic phonons.…”

Section: Introductionmentioning

confidence: 99%

Characterization of rattling in relation to thermal conductivity: Ordered half-Heusler semiconductors

Feng

Zhang

et al. 2020

Phys. Rev. B

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The factors that affect the thermal conductivity of semiconductors is a topic of great scientific interest, especially in relation to thermoelectrics. Key developments have been the concept of the phonon-glass-electron-crystal (PGEC) and the related idea of rattling to achieve this. We use first principles phonon and thermal conductivity calculations in order to explore the concept of rattling for stoichiometric ordered half-Heusler compounds. These compounds can be regarded as filled zinc blende materials, and the filling atom could be viewed as a rattler if it is weakly bound. We use two simple metrics, one related to the frequency and the other to bond frustration and anharmonicity. We find that both measures correlate with thermal conductivity. This suggests that both may be useful in screening materials for low thermal conductivity. arXiv:2001.08029v1 [cond-mat.mtrl-sci]

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“…Recently, a Poiseulle flow of phonons was identified on STO at low temperatures [10]. However, its thermal conductivity is probably the least studied factor from a computational point of view [11].…”

Section: Introductionmentioning

confidence: 99%

Understanding the lattice thermal conductivity of SrTiO3 from an ab initio perspective

Fumega

Pardo

et al. 2020

Phys. Rev. Materials

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We present a detailed analysis of the structure dependence of the lattice thermal conductivity of SrTiO3. We have used both ab initio Molecular Dynamic simulations and Density Functional Theory calculations to decouple the effect of different structural distortions on the thermal conductivity. We have identified two main mechanisms for tuning the thermal conductivity when a distortion is applied. First, the modification of the acoustic-modes energy dispersion when a change in the lattice parameters is imposed and second, the low energy polar modes. In particular and counterintuitively, we have found that an increase in the angle of the oxygen octahedral rotations increases the thermal conductivity due to its coupling to these polar modes.

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Survey of ab initio phonon thermal transport

Cited by 138 publications

References 258 publications

Hydrodynamic phonon transport: past, present and prospects

Hydrodynamic phonon transport: past, present and prospects

Characterization of rattling in relation to thermal conductivity: Ordered half-Heusler semiconductors

Understanding the lattice thermal conductivity of SrTiO3 from an ab initio perspective

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