General information
Organisation
The French Alternative Energies and Atomic Energy Commission (CEA) is a key player in research, development and innovation in four main areas :
• defence and security,
• nuclear energy (fission and fusion),
• technological research for industry,
• fundamental research in the physical sciences and life sciences.
Drawing on its widely acknowledged expertise, and thanks to its 16000 technicians, engineers, researchers and staff, the CEA actively participates in collaborative projects with a large number of academic and industrial partners.
The CEA is established in ten centers spread throughout France
Reference
SL-DRT-24-0754
Direction
DRT
Thesis topic details
Category
Technological challenges
Thesis topics
Molecular dynamics simulation of phase change in Ge-rich GeSbTe materials
Contract
Thèse
Job description
The goal of this thesis is to study the phase change of Ge-rich GST with molecular dynamics (MD) simulations using equivariant graph neural networks interatomic potentials (GNN-IP). The candidate will train a GNN-IP model on ab initio reference calculations of Ge-rich GST in order to describe amorphous and crystalline phases. The GNN-IP will be used to compute thermodynamic and kinetic properties of the phase transitions. In a second step, further developments including the effect of impurities and the impact of an electrical field on the phase change will be addressed. Finally, physical parameters computed from MD simulations will be employed to improve our in-house mesoscopic model based on the phase-field method.
University / doctoral school
Ingénierie - Matériaux - Environnement - Energétique - Procédés - Production (IMEP2)
Université Grenoble Alpes
Thesis topic location
Site
Grenoble
Requester
Position start date
01/09/2024
Person to be contacted by the applicant
SKLENARD Benoît benoit.sklenard@cea.fr
CEA
DRT/DCOS//LSM
MINATEC Campus
F-38054 Grenoble
France
0438786532
Tutor / Responsible thesis director
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