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Meeting 2021 TMS Annual Meeting & Exhibition
Symposium Thermal Property Characterization, Modeling, and Theory in Extreme Environments
Presentation Title From crystalline to amorphous materials: mechanisms for thermal conductivity reduction
Author(s) Mbaye Ndour, Laurent Chaput, Philippe Jund
On-Site Speaker (Planned) Philippe Jund
Abstract Scope The thermal conductivity is a property important in industrial and technological applications. In amorphous materials the absence of translational invariance gives rise to complex mechanisms different from those in crystalline solids. Theoretical approaches have been developed to estimate the thermal conductivity of crystals, but the modeling is more complicated for disordered solids. Here we propose to investigate the thermal conductivity of amorphous solids from the harmonic eigenstates and phonons lifetimes inspired by the Kubo and Allen formalism [1-2]. To apply the method, we consider amorphous silica. Ten Representative structures are generated combining classical molecular dynamics and first-principles calculations. Vibrational properties and structure factors are calculated and averaged over the representative structures. Then the Kubo formula is used to study the thermal conductivity of amorphous silica. [1] R. Kubo et al, J. Phys. Soc. Jpn. 12, 570 (1957) [2] P. B. Allen et al, Phys. Rev. B 48 12581 (1993)
Proceedings Inclusion? Planned:

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