DSM : Thesis SL-DSM-14-0469

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Research field

Atomic and molecular physics / Solid state physics, chemistry and nanosciences
Ultra-divided matter, Physical sciences for materials / Solid state physics, chemistry and nanosciences

Title

Combined Nuclear Magnetic Resonance and Molecular Dynamics Study of Silicate glasses structure

Abstract

This project aims at devising new methodologies for the structural study of glasses, combining solid state nuclear magnetic resonance (NMR) and molecular dynamics simulations. This work will mainly rely on the use of first-principles calculations (DFT) of nuclear magnetic resonance parameters combined with classical and ab-initio molecular dynamics simulations of glass structures. Those calculations will be applied to improve the interpretation of experimental data of silicate glasses already acquired in our lab or, if needed, new experimental data using the state-of-the-art of the multidimensional high-resolution NMR techniques will be collected.



This work will allow the candidate to develop and improve its skills in important emerging fields of material sciences: solid state NMR spectroscopy, atomistic simulations of glassy materials and use of first-principles calculations. This work will be mainly numerical and theoretical but very close to the experiments (NMR), and applied to glass compositions of interest for the CEA or glass industry (nuclear wastes confinement) focusing on incorporation of low-solubility elements such a rare-earth and transition elements in silicates glasses.

Location

Institut rayonnement et matière de Saclay
Service Nanosciences et Innovation pour les Materiaux, la Biomédecine et l'Energie
Laboratoire Structure et Dynamique par Résonance Magnétique (LCF)
Centre : Saclay
Starting date : 01/10/2014

Contact person

Thibault CHARPENTIER
CEA / DSM/IRAMIS/NIMBE/LSDRM
Laboratoire de Structure et dynamique par Résonance Magnétique

DSM/IRAMIS/NIMBE/LSDRM

UMR CEA/CNRS 3299

CEA Saclay - Bât.125

F-91191 Gif-sur-Yvette Cedex France
Phone : 33 16 90 82 35 6

More about

http://iramis.cea.fr/Pisp/112/thibault.charpentier.html
http://iramis.cea.fr/sis2m/Phoce...os/Ast/ast_groupe.php?id_groupe=448

University / Graduate School

Paris 6 Pierre-et-Marie-Curie
Physique et Chimie des Matériaux - Paris VI -

Thesis supervisor

Thibault CHARPENTIER
CEA / DSM/IRAMIS/NIMBE/LSDRM
Laboratoire de Structure et dynamique par Résonance Magnétique

DSM/IRAMIS/NIMBE/LSDRM

UMR CEA/CNRS 3299

CEA Saclay - Bât.125

F-91191 Gif-sur-Yvette Cedex France


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