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Physical Chemistry Chemical Physics

Thermal Conductivity of glassy GeTe4 by First-Principles Molecular Dynamics

Authors: Assil Bouzid; Hayat Zaoui; Pier Luca Palla; Guido Ori; Mauro BOERO; Carlo Massobrio; Fabrizio Cleri; Evelyne Lampin

Publication Date: -0001-11-30  Article ASAP

A transient thermal regime is achieved in glassy GeTe4 by first-principles molecular dynamics following the recently proposed ``approach-to-equilibrium" methodology.1 The temporal and spatial evolution of the temperature do comply with the time-dependent solution of the heat equation. We demonstrate that the time scales required to create the hot and the cold parts of the system and observe the resulting approach to equilibrium are accessible to first-principles molecular dynamics. Such a strategy provides the thermal conductivity from the characteristic decay time. We rationalize in detail the impact on the thermal conductivity of the initial temperature difference, the equilibration duration, and the main simulation features.  Read more