2023
DOI: 10.1038/s41524-023-01033-4
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Thermal conductivity of glasses: first-principles theory and applications

Abstract: Predicting the thermal conductivity of glasses from first principles has hitherto been a very complex problem. The established Allen-Feldman and Green-Kubo approaches employ approximations with limited validity—the former neglects anharmonicity, the latter misses the quantum Bose-Einstein statistics of vibrations—and require atomistic models that are very challenging for first-principles methods. Here, we present a protocol to determine from first principles the thermal conductivity κ(T) of glasses above the p… Show more

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Cited by 24 publications
(11 citation statements)
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“…This implies the emergence of quasi-degenerate vibrational states (|ω(0) s −ω(0) s ′ |≪ 1 2 Γ(0) s +Γ(0) s ′ , s̸ =s ′ ), which can be coupled by off-diagonal velocity-operator elements and contribute to κ αβ C . We also note that in the harmonic disordered limit ℏΓ(0) s →ℏη→0 ∀s these wavelike mechanisms reduce to those described by the AF theory 11,15 . Most importantly, Eq.…”
Section: Theory Of Pti Conductivitymentioning
confidence: 65%
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“…This implies the emergence of quasi-degenerate vibrational states (|ω(0) s −ω(0) s ′ |≪ 1 2 Γ(0) s +Γ(0) s ′ , s̸ =s ′ ), which can be coupled by off-diagonal velocity-operator elements and contribute to κ αβ C . We also note that in the harmonic disordered limit ℏΓ(0) s →ℏη→0 ∀s these wavelike mechanisms reduce to those described by the AF theory 11,15 . Most importantly, Eq.…”
Section: Theory Of Pti Conductivitymentioning
confidence: 65%
“…7 shows that simple crystals such as α-quartz and AV tridymite, in which heat transport is mainly due to particle-like mechanisms (see Ref. 15 and Fig. 3), the artificial decrease (increase) of the linewidths directly translates into an increase (decrease) of the conductivity.…”
Section: Effects Of Anharmonicity On the Conductivitymentioning
confidence: 93%
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