MASTER DE PHYSIQUE ET APPLICATIONS
Spécialité Sciences des Matériaux et Nano-objets
International Nanomat Master Program
Master thesis proposal (M2) 2015-2016
Laboratory : Institut des Nanosciences de Paris, INSP
Address : 4 place de Jussieu, Tour 12-22, 75005 PARIS
Laboratory director : Christophe Testelin
Internship supervisor : Jacek Goniakowski & Claudine Noguera
Phone : 01 44 27 46 17 (J.G.) , 01 44 27 46 65 (C.N.)
e-mail: Jacek.Goniakowski/Claudine.Noguera@insp.jussieu.fr
website: www.insp.jussieu.fr
Simulation of functional mixed-oxides
Oxides are the most abundant natural materials in our environment. Man has long utilized them but it
is only recently that he realized that many technologies of the XXIst century will be based on oxides and
more specifically on artificial nano-oxides. In particular doped and especially mixed (ternary) oxides
represent an emerging research field with potential applications in materials for energy and environment,
etc. However, there are presently large gaps in our understanding of the formation, structures and properties
of such oxide nano-objects.
The goal of the thesis will be to bring fundamental understanding on important technological or
natural oxide nano-objects, a large part of which have not been looked at before. Until now, most if not all
studied nano-oxides have been binary oxides, while modern technology requires varying at will the cationic
composition to obtain targeted specific properties (optical properties, surface reactivity, etc.). In the natural
environment, the formation of solid-solutions is the law rather than the exception, foreign cation
incorporation occurring easily in the first steps of mineral nucleation.
Using a multiscale strategy of numerical simulations, the study will focus on the changes in
thermodynamic phase diagrams and in structure, composition and chemical ordering which occur at oxide
solid-solution surfaces, interfaces, thin films, or nano-particles, due to low dimensionality and finite size
effects --- presence of facets, edges and kinks. In particular, it will be interesting to demonstrate how the
differences of cationic size, valence, structure and iono-covalent character of the constituents combine to
determine the stability diagram of mixed nano-oxides, and derive the general laws they obey.
Techniques in use :. ab initio and empirical numerical simulation
Applicant skills : Master in material science, programming in Fortran under Linux
Key words : atomistic simulation, oxide nanostructures, functional oxides, water photoelectrolysis
Granted internship : yes
Matisse labex team : yes
Possibility for a thesis : yes