About this Abstract |
Meeting |
2021 TMS Annual Meeting & Exhibition
|
Symposium
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Thermal Property Characterization, Modeling, and Theory in Extreme Environments
|
Presentation Title |
Theory of Non-equilibrium Thermal Transport at High Temperatures from First-principles |
Author(s) |
Keivan Esfarjani |
On-Site Speaker (Planned) |
Keivan Esfarjani |
Abstract Scope |
In systems of small dimensions or near interfaces subject to a thermal gradient, heat carriers are not at equilibrium. Such situations are traditionally modeled using non-equilibrium molecular dynamics simulations. In this numerical approach, a temperature is associated to every atom or atomic layer, even though such concept is not necessarily well-defined. Other approaches use the Green's function method combined with the Landauer formalism, but usually treat near-equilibrium cases using harmonic theory.In this presentation, we show a new non-equilibrium formalism which can self-consistently describe thermal expansion and heat propagation of vibrational degrees of freedom across an ordered or disordered interface at high temperatures and in anharmonic systems. |
Proceedings Inclusion? |
Planned: |