title: Thermal conductivity of glassy GeTe4by first-principles molecular dynamics.
abstract: A transient thermal regime is achieved in glassy GeTe4by first-principles molecular dynamics following the recently proposed "approach-to-equilibrium" methodology. 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.
authors.affiliation: Université de Strasbourg, CNRS, Institut de Physique et Chimie des Matériaux de Strasbourg, UMR 7504, F-67034 Strasbourg, France.
authors.forename: Assil
authors.initials: A
authors.lastname: Bouzid
authors.forename: Hayat
authors.initials: H
authors.lastname: Zaoui
authors.forename: Pier
authors.initials: P
authors.lastname: Luca Palla
authors.forename: Guido
authors.initials: G
authors.lastname: Ori
authors.forename: Mauro
authors.initials: M
authors.lastname: Boero
authors.forename: Carlo
authors.initials: C
authors.lastname: Massobrio
authors.forename: Fabrizio
authors.initials: F
authors.lastname: Cleri
authors.forename: Evelyne
authors.initials: E
authors.lastname: Lampin