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Thermal conductivity of glasses: first-principles theory and applications

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jats:titleAbstract</jats:title>jats:pPredicting 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 jats:italicκ</jats:italic>(jats:italicT</jats:italic>) of glasses above the plateau (i.e., above the temperature-independent region appearing almost without exceptions in the jats:italicκ</jats:italic>(jats:italicT</jats:italic>) of all glasses at cryogenic temperatures). The protocol combines the Wigner formulation of thermal transport with convergence-acceleration techniques, and accounts comprehensively for the effects of structural disorder, anharmonicity, and Bose-Einstein statistics. We validate this approach in vitreous silica, showing that models containing less than 200 atoms can already reproduce jats:italicκ</jats:italic>(jats:italicT</jats:italic>) in the macroscopic limit. We discuss the effects of anharmonicity and the mechanisms determining the trend of jats:italicκ</jats:italic>(jats:italicT</jats:italic>) at high temperature, reproducing experiments at temperatures where radiative effects remain negligible.</jats:p>


Acknowledgements: We thank G. Csányi, V.L. Deringer, and A. Togo for useful discussions. N.M. acknowledges funding from the Swiss National Science Foundation under the Sinergia grant no. 189924. M.S. acknowledges support from Gonville and Caius College, and from the SNSF project P500PT_203178. Part of the calculations presented in this work have been performed using computational resources provided by the Cambridge Tier-2 system operated by the University of Cambridge Research Computing Service ( funded by EPSRC Tier-2 capital grant EP/T022159/1.


5108 Quantum Physics, 51 Physical Sciences

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npj Computational Materials

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Springer Science and Business Media LLC
Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung (Swiss National Science Foundation) (P500PT_203178, 189924)