Sébastien Le Roux - Ph.D. in Physics and Chemistry of Materials Science

Current Status

Since January 2009 I am a post-doc in the department of physics of Central Michigan University.

July 11th 2008 I have successfully defended my Ph.D. in Physics and Chemistry of Materials Science at the Institut Charles Gerhardt in Montpellier, France.

My resume (in english)

My Ph.D. thesis (in french)

Education

2004-2008: Ph.D. in Physics and Chemistry of Materials Science, at the Université de Montpellier 2

2000-2003: D.E.A. « Diplôme d’Études Approfondies » in Theoretical and Computational Chemistry, at the Université de Rennes 1
2000-2002: Maîtrise in Fundamental Chemistry, at the Université de Rennes 1

Both diplomas are Master equivalent

2000-2001: Licence in Fundamental Chemistry, at the Université de Rennes 1
1997-2000: D.E.U.G. « Diplôme d’Études Universitaires Générales » in Biology, at the Université de Bretagne Sud

Both diplomas are Bachelor equivalent

Research Interests

My primary interest is the study of materials using ring statistic techniques. I have written several Fortran90 codes, parallelized in MPI, to implement each of the different methods proposed to define a ring in a topological network. When referring to materials this network can be either a liquid or a solid (glassy as well as crystalline). Furthermore I have developed a new method to evaluate the connectivity of a network using the ring statistics.

During my Ph.D. I have studied chalcogenide glasses, and highlighted the effect of the cooling rate on the properties of amorphous networks obtained using ab-initio molecular dynamics simulations. In this part of my work I also chose to study the modification of the connectivity of the system from the liquid to the glassy state. Then I have highlighted majors changes in the ring statistics of both phases.

I have also studied the diffusion process of atoms in doped chalcogenide glasses, here I chose to study both the connectivity (in terms of rings) and the displacement of atoms. By comparing the connectivity of particles of high and low mean square displacement I obtained clues regarding the descritption of the displacement process of atoms in the glassy matrix.

Research Experience

April 2004 - July 2008:

Université de Montpellier 2

Montpellier, France

Ph.D. position in Physics and Chemistry of Materials Science:

Ab-initio molecular dynamics study of GeS₂ and (M₂S)_0.33(GeS₂)_0.66

M=Na, Ag chalcogenide glasses

- Institut Charles Gerhardt - UMR 5253 CNRS

Advisor: Pr. Philippe Jund

October-December 2003:

Universitát de Barcelona

Barcelona, Spain

Research Assistant:

Ab-intio study of the magnetic structure of organic solid state compounds

- Physical Chemistry Department

Advisor: Pr. Juan Novoa Vide

December 2002 - June 2003:

Université de Rennes 1

Rennes, France

Master Thesis in Computational Physics:

Spectral properties of Boron Nitride in the bulk cubic and hexagonal phases

PAW Method, and GW Approximation of Hedin

- G.M.C.M. - UMR 6626 CNRS

Advisor: Dr. Brice Arnaud

April-June 2002:

Université de Rennes 1

Rennes, France

Student training period in theoretical chemistry:

E.H.T. and D.F.T. study of bispyrane fragments involved in organometallic complexations

- L.C.S.I.M. - UMR 6511 CNRS

Advisor: Pr. Jean-Yves Saillard

April-June 2001:

École superieure de chimie de Montpellier

Montpellier, France

Student training period in theoretical chemistry:

D.F.T. based study of "Al by Na" substitutions in zeolites

- L.M.C.C.O. - UMR 5618 CNRS

Advisor: Dr. Annick Goursot

Teaching Experience

September-December 2006:

Université de Montpellier 2

Montpellier, France

Teaching assistant:

Undergraduate courses (Licence): Computer Science

Other Skills

Languages:

- French: native language
- English: read, written, spoken - good working knowledge
- Spanish: read, written, spoken - fluent (3 month stay in Barcelona - Spain)

Computing:

- Very good knowledge of Linux, Unix and Windows systems
- Very good knowledge of shell (Bourne and C/TC shells) programming
- Very good knowledge of Fortran (77 to 2xxx) programming
- Good knowledge of MPI-parallel programming (for both C and Fortran)
- Good knowledge of C programming
- Notions of HTML

Computer Science HowTo (french)

- Simplification d'une connexion SSH passant par un Proxy
- Les Appareils Photo Numériques en USB sous Fedora Linux

Miscellaneous

- Clean driving licence
- Sports such as golf, squash and chess

Publications

6- S. Le Roux and V. Petkov

I.S.A.A.C.S. - Interactive Structure Analysis of Amorphous and Crystalline Systems.

Submitted to Journal of Applied Crystallography

5- S. Le Roux and P. Jund

Ring statistics analysis of topological networks: new approach and application to amorphous GeS₂ and SiO₂ systems.

Submitted to Computational Material Science

4- S. Le Roux and P. Jund

On the influence of the initial liquid configuration on the structure of a glass obtained using ab-initio molecular dynamics simulations.

Journal of Non-Crystalline Solids - 355(37-42):1807 (2009) [doi:10.1016/j.jnoncrysol.2008.12.023]

3- S. Le Roux, S. Blaineau and P. Jund

Ab-initio molecular dynamics study of the structural properties of GeS₂ and (Na₂S)_x(GeS₂)_1-x glasses.

To be published in European Journal of Glass Science and Technology

2- S. Blaineau, S. Le Roux and P. Jund

Ab-initio molecular dynamics study of GeS₂ : from the crystal to the glass.

Journal of Physics: Condensed Matter - 19(45):455207 (2007) [doi:10.1088/0953-8984/19/45/455207]

1- S. Le Roux and P. Jund

Influence of the cooling rate on the glass transition temperature and the structural properties of glassy GeS₂: an ab-initio molecular dynamics study.

Journal of Physics: Condensed Matter - 19(19):196102 (2007) [doi:10.1088/0953-8984/19/19/196102]

Communications

4- S. Le Roux and P. Jund

XVIth International Symposium on Non-Oxyde and New Optical Glasses

April 20-25th 2008 Montpellier (France)

Charged zones in amorphous GeS₂: new evidence of the broken chemical order in glasses.

Oral

3- S. Le Roux and P. Jund

XXI^st International Congress on Glass

July 1-6th 2007 Strasbourg (France)

Charged zones in amorphous GeS₂: new evidence of the broken chemical order in glasses.

Oral

2- S. Le Roux and P. Jund

Journée Jeunes Chercheurs du CINES

September 19th 2006 Montpellier (France)

Cooling rate effect on the structural properties of glassy GeS₂: a dft-based molecular dynamics study

Oral

1- S. Le Roux and P. Jund

10^èmes Journées de la Matière Condensée

September 1-5th 2006 Toulouse (France)

Cooling rate effect on the structural properties of glassy GeS₂: a dft-based molecular dynamics study

Poster

Number of visits:


Education
2004-2008: Ph.D. in Physics and Chemistry of Materials Science, at the Université de Montpellier 2 2000-2003: D.E.A. « Diplôme d’Études Approfondies » in Theoretical and Computational Chemistry, at the Université de Rennes 1 2000-2002: Maîtrise in Fundamental Chemistry, at the Université de Rennes 1 Both diplomas are Master* equivalent* 2000-2001: Licence in Fundamental Chemistry, at the Université de Rennes 1 1997-2000: D.E.U.G. « Diplôme d’Études Universitaires Générales » in Biology, at the Université de Bretagne Sud Both diplomas are Bachelor* equivalent*




Research Interests
My primary interest is the study of materials using ring statistic techniques. I have written several Fortran90 codes, parallelized in MPI, to implement each of the different methods proposed to define a ring in a topological network. When referring to materials this network can be either a liquid or a solid (glassy as well as crystalline). Furthermore I have developed a new method to evaluate the connectivity of a network using the ring statistics. During my Ph.D. I have studied chalcogenide glasses, and highlighted the effect of the cooling rate on the properties of amorphous networks obtained using ab-initio molecular dynamics simulations. In this part of my work I also chose to study the modification of the connectivity of the system from the liquid to the glassy state. Then I have highlighted majors changes in the ring statistics of both phases. I have also studied the diffusion process of atoms in doped chalcogenide glasses, here I chose to study both the connectivity (in terms of rings) and the displacement of atoms. By comparing the connectivity of particles of high and low mean square displacement I obtained clues regarding the descritption of the displacement process of atoms in the glassy matrix.




Research Experience
April 2004 - July 2008:	Université de Montpellier 2	Montpellier, France
	Ph.D. position in Physics and Chemistry of Materials Science:
	*Ab-initio molecular dynamics study of GeS₂ and (M₂S)_0.33(GeS₂)_0.66*
	*M=Na, Ag chalcogenide glasses*
	- Institut Charles Gerhardt - UMR 5253 CNRS
	Advisor: Pr. Philippe Jund


October-December 2003:	Universitát de Barcelona	Barcelona, Spain
	Research Assistant:
	*Ab-intio study of the magnetic structure of organic solid state compounds*
	- Physical Chemistry Department
	Advisor: Pr. Juan Novoa Vide


December 2002 - June 2003:	Université de Rennes 1	Rennes, France
	Master Thesis in Computational Physics:
	*Spectral properties of Boron Nitride in the bulk cubic and hexagonal phases*
	*PAW Method, and GW Approximation of Hedin*
	- G.M.C.M. - UMR 6626 CNRS
	Advisor: Dr. Brice Arnaud


April-June 2002:	Université de Rennes 1	Rennes, France
	Student training period in theoretical chemistry:
	*E.H.T. and D.F.T. study of bispyrane fragments involved in organometallic complexations*
	- L.C.S.I.M. - UMR 6511 CNRS
	Advisor: Pr. Jean-Yves Saillard


April-June 2001:	École superieure de chimie de Montpellier	Montpellier, France
	Student training period in theoretical chemistry:
	*D.F.T. based study of "Al by Na" substitutions in zeolites*
	- L.M.C.C.O. - UMR 5618 CNRS
	Advisor: Dr. Annick Goursot




Teaching Experience
September-December 2006:	Université de Montpellier 2	Montpellier, France
	Teaching assistant:
	Undergraduate courses (Licence): Computer Science




Other Skills
*Languages:* - French: native language - English: read, written, spoken - good working knowledge - Spanish: read, written, spoken - fluent (3 month stay in Barcelona - Spain) *Computing:* - Very good knowledge of Linux, Unix and Windows systems - Very good knowledge of shell (Bourne and C/TC shells) programming - Very good knowledge of Fortran (77 to 2xxx) programming - Good knowledge of MPI-parallel programming (for both C and Fortran) - Good knowledge of C programming - Notions of HTML Computer Science HowTo (french) - Simplification d'une connexion SSH passant par un Proxy - Les Appareils Photo Numériques en USB sous Fedora Linux *Miscellaneous* - Clean driving licence - Sports such as golf, squash and chess

Publications


6- S. Le Roux and V. Petkov
I.S.A.A.C.S. - Interactive Structure Analysis of Amorphous and Crystalline Systems.
Submitted to Journal of Applied Crystallography


5- S. Le Roux and P. Jund
Ring statistics analysis of topological networks: new approach and application to amorphous GeS₂ and SiO₂ systems.
Submitted to Computational Material Science


4- S. Le Roux and P. Jund
On the influence of the initial liquid configuration on the structure of a glass obtained using ab-initio molecular dynamics simulations.
Journal of Non-Crystalline Solids - 355(37-42):1807 (2009) [doi:10.1016/j.jnoncrysol.2008.12.023]


3- S. Le Roux, S. Blaineau and P. Jund
Ab-initio molecular dynamics study of the structural properties of GeS₂ and (Na₂S)_x(GeS₂)_1-x glasses.
To be published in European Journal of Glass Science and Technology


2- S. Blaineau, S. Le Roux and P. Jund
Ab-initio molecular dynamics study of GeS₂ : from the crystal to the glass.
Journal of Physics: Condensed Matter - 19(45):455207 (2007) [doi:10.1088/0953-8984/19/45/455207]


1- S. Le Roux and P. Jund
Influence of the cooling rate on the glass transition temperature and the structural properties of glassy GeS₂: an ab-initio molecular dynamics study.
Journal of Physics: Condensed Matter - 19(19):196102 (2007) [doi:10.1088/0953-8984/19/19/196102]




Communications
4- S. Le Roux and P. Jund	XVIth International Symposium on Non-Oxyde and New Optical Glasses	April 20-25th 2008 Montpellier (France)
Charged zones in amorphous GeS₂: new evidence of the broken chemical order in glasses.		Oral


3- S. Le Roux and P. Jund	XXI^st International Congress on Glass	July 1-6th 2007 Strasbourg (France)
Charged zones in amorphous GeS₂: new evidence of the broken chemical order in glasses.		Oral


2- S. Le Roux and P. Jund	Journée Jeunes Chercheurs du CINES	September 19th 2006 Montpellier (France)
Cooling rate effect on the structural properties of glassy GeS₂: a dft-based molecular dynamics study		Oral


1- S. Le Roux and P. Jund	10^èmes Journées de la Matière Condensée	September 1-5th 2006 Toulouse (France)
Cooling rate effect on the structural properties of glassy GeS₂: a dft-based molecular dynamics study		Poster

Sébastien Le Roux, Ph.D.

Current Status

Education

Research Interests

Research Experience

Teaching Experience

Other Skills

Publications

Communications