Equivariant graph neural network interatomic potential for Green-Kubo thermal conductivity in phase change materials - CEA - Commissariat à l’énergie atomique et aux énergies alternatives Accéder directement au contenu
Article Dans Une Revue Physical Review Materials Année : 2024

Equivariant graph neural network interatomic potential for Green-Kubo thermal conductivity in phase change materials

Résumé

Thermal conductivity is a fundamental material property that plays an essential role in technology, but its accurate evaluation presents a challenge for theory. In this work, we demonstrate the application of E(3)-equivariant neutral network interatomic potentials within Green-Kubo formalism to determine the lattice thermal conductivity in amorphous and crystalline materials. We apply this method to study the thermal conductivity of germanium telluride (GeTe) as a prototypical phase change material. A single deep learning interatomic potential is able to describe the phase transitions between the amorphous, rhombohedral and cubic phases, with critical temperatures in good agreement with experiments. Furthermore, this approach accurately captures the pronounced anharmonicity that is present in GeTe, enabling precise calculations of the thermal conductivity. In contrast, the Boltzmann transport equation including only three-phonon processes tends to overestimate the thermal conductivity by approximately a factor of 2 in the crystalline phases.
Fichier principal
Vignette du fichier
Thermal_conductivity_GeTe_PhysRevMaterials.pdf (5.51 Mo) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)

Dates et versions

cea-04505642 , version 1 (15-03-2024)

Identifiants

Citer

Sung-Ho Lee, Jing Li, Valerio Olevano, Benoit Sklénard. Equivariant graph neural network interatomic potential for Green-Kubo thermal conductivity in phase change materials. Physical Review Materials, 2024, 8 (3), pp.033802. ⟨10.1103/PhysRevMaterials.8.033802⟩. ⟨cea-04505642⟩
23 Consultations
6 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More