Title :

Thermal conductivity and transport modes in glassy GeTe 4 by first-principles molecular dynamics

Author(s) :

Duong, Thuy-Quynh [Auteur]
Physique - IEMN [PHYSIQUE - IEMN]
Institut d’Électronique, de Microélectronique et de Nanotechnologie - UMR 8520 [IEMN]
Massobrio, Carlo [Auteur]
Institut de Physique et Chimie des Matériaux de Strasbourg [IPCMS]
Ori, Guido [Auteur]
Boero, Mauro [Auteur]
Institut de Physique et Chimie des Matériaux de Strasbourg [IPCMS]
Martin, Évelyne [Auteur]
Physique - IEMN [PHYSIQUE - IEMN]
Institut d’Électronique, de Microélectronique et de Nanotechnologie - UMR 8520 [IEMN]

Journal title :

Physical Review Materials

Publisher :

American Physical Society

Publication date :

2019-10

ISSN :

2475-9953

HAL domain(s) :

Physique [physics]

English abstract : [en]

First principles molecular dynamics is employed to investigate thermal transport in glassy GeTe4, a subsystem of several ternary phase-change materials. As a first result, we found modes localized on a few atoms in the ...
Show more >First principles molecular dynamics is employed to investigate thermal transport in glassy GeTe4, a subsystem of several ternary phase-change materials. As a first result, we found modes localized on a few atoms in the vibrational density of states. The thermal transport is further rationalized by calculating the thermal conductivity for a range of system sizes and shapes via the approach-to-equilibrium methodology. By considering the length dependence of the thermal conductivity, we provide evidence of propagative modes with mean free paths as long as 6 nm, i. e. well beyond short range order distances. Extrapolation of our bulk thermal conductivity to macroscopic sizes is in full agreement with the experimental values. Finally, we assess phenomenological models developed for the thermal conductivity of disordered materials, by enriching their intrinsic significance via the insertion in their analytical expression of values obtained via first principles molecular dynamics.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

ANR Project :

Simulation des résistances thermiques d'interface: utilisation des transitoires de chaleur pour des simulations en dynamique moléculaire ab initio

Collections :

• Institut d'Électronique, de Microélectronique et de Nanotechnologie (IEMN) - UMR 8520

Source :

Harvested from HAL