**About this Abstract** |

**Meeting** |
**2021 TMS Annual Meeting & Exhibition
** |

**Symposium
** |
**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: |