Guy Tréglia

Axe

Théorie et Simulation Numérique

E-mail

guy.treglia@cnrs.fr

Phone

+33(0)6 62 92 28 85

Localisation

R3

Grade

DR1

Fonction

chercheur

treglia.jpg

Activité

Material Modelling

Thèmes

Theoretical Solid State Physics

Computational Material Science

Electronic structure and thermodynamical properties

Alloys, surfaces and interfaces, defects

Materials for Nuclear Energy

Recherche

Expertise and principal research interests

Previous research topics

  • Electronic correlations (Hubbard model) : one and two particle excitation spctrum (photoemission, Auger).
  • Theory close to synchrotron radiation : Surface Core Level Spetcroscopy and SEXAFS.
  • Electronic Structure: Tight-Binding developments : continued fraction with band gaps, TBIM.
  • Alloys : ordering processes from electronic structure.
  • Surface physics : Reconstruction and phase transitions. Surface alloys and alloy surfaces. Surface segregation, kinetics and equilibrium properties.
  • Clusters : Reconstruction and phase transitions.
  • Epitaxial growth : diffusion (surface, interdiffusion), superstructures, interdiffusion, semiconductors. SiGe strain diffusion, silicides, disloctaions

Current reserach topics

  • Material for Nuclear Energy : impact of rare gaz bubbles on the thermomecanial behaviour of UO2 fuel, fragilization of Zr by hyrdruration, ageing of FeNi steels in vessels, . 
  • Quantification and propagation of uncertainties in Multi-scale methods : Baysian approach
  • High Entropy Alloys : Defects

Methods

  • Electronic structure calculations in condensed matter: Tight-Binding Methods (continued fractions, recursion) and Density Functional Theory
  • Vibrational properties : thermal conductivity
  • Semi-empirical interatomic potentials: Second Moment Approximation, Tight-Binding Ising Model.
  • Classical molecular dynamics and Monte Carlo methods.
  • Computational and numerical methods in general.

Parcours

Degrees

Appointments

  • Senior Research Associate (Directeur de Recherche 1, CRMCN/CINaM-CNRS). October 2005 to present.
  • Senior Research Associate (Directeur de Recherche 2, CRMC2-CNRS). October 1992 to September 2005.
  • Research Associate (Chargé de Recherche, LPS (Orsay)-CNRS). October 1981 to September 1992.
  • Research Fellow ONERA Chatillon. October 1996 to September 1981.

Administrative Positions

  • Head of GDR CNRS 3532 ModMat (Materials Modeling)) January 2012 to December 2020.
  • President of the CINaM Scientific Comitee 2012-2017.
  • Member of the Editorial Advisory Board of the Journal Surface Science (Elsevier)(
  • Elected at SFP Condensed Matter Editorial Board of Journal Reflets de la Physique, 2005-2008.
  • Member of Direction Comitee of CRMC2, CRMCN: Fusion Comitee of CRMC2-GPEC, axis co-responsable 2000-2004.
  • Head of Research Master : Material Science and Nanoscience Aix-Marseille Universities, 1999-2008.
  • Elected at CNRS National Comitee (Section 05) Member of the Board, 2000-2004.
  • Creation of the Modelling Group at CRMC2 Head of the group , 1992-2004.

More

  • Full list of publications according to Google Scholar can be found in the List of Publication

Publications

2020

Tight-binding modeling of interstitial ordering processes in metals: Application to zirconium hydrides

Paul Eyméoud, Fabienne Ribeiro, Azzam Charaf-Eddin, Rémy Besson, Guy Treglia

Physical Review B 101 (2020)10.1103/PhysRevB.101.224106

2018

Theoretical study of xenon adsorption on UO 2 surfaces

Jack Arayro, Guy Treglia, Fabienne Ribeiro

Journal of Physics Communications 2:035041 (2018)10.1088/2399-6528/aab517

2017

Tight-binding modelling of ferromagnetic metals and alloys

M Sansa, A Dhouib, F. Ribeiro, B. Legrand, G. Tréglia, C. Goyhenex

Modelling and Simulation in Materials Science and Engineering 25 (2017)10.1088/1361-651X/aa8fa8

2016

Atomistic modelling of residual stress at UO2 surfaces

Jack Arayro, Guy Treglia, Fabienne Ribeiro

Journal of Physics: Condensed Matter 28:015006 (2016)10.1088/0953-8984/28/1/015006

Stress influence on substitutional impurity segregation on dislocation loops in IV-IV semiconductors

A. Portavoce, J. Perrin Toinin, K. Hoummada, L. Raymond, G. Treglia

Computational Materials Science 114:23-32 (2016)10.1016/j.commatsci.2015.12.016

Effect of magnetism on surface segregation in FeNi alloys

Myriam Sansa, Fabienne Ribeiro, Adnene Dhouib, Guy Treglia

Journal of Physics: Condensed Matter 28:064003 (2016)10.1088/0953-8984/28/6/064003

2015

How to derive tight-binding spd potentials? Application to zirconium

A. Dufresne, F. Ribeiro, G. Tréglia

Journal of Physics: Condensed Matter 27:336301 (2015)10.1088/0953-8984/27/33/336301

Atomistic Model for Ge Condensation under SiGe Oxidation

P. Ganster, A. Saul, G. Tréglia

Defect and Diffusion Forum 363:210-216 (2015)

Ordering and surface segregation in Co1−cPtc nanoparticles: A theoretical study from surface alloys to nanoalloys

A. Lopes, G. Tréglia, C. Mottet, B. Legrand

Physical Review B: Condensed Matter and Materials Physics (1998-2015) 91:035407 (2015)

2014

Theoretical study of xenon adsorption in UO2nanoporous matrices

Mehdi Colbert, Guy Treglia, Fabienne Ribeiro

Journal of Physics: Condensed Matter 26 (2014)10.1088/0953-8984/26/48/485015

2013

Surface segregation trends in transition metal alloys

J.H. Los, C. Mottet, G. Tréglia

Physical Review B: Condensed Matter and Materials Physics (1998-2015) 88:165408 (2013)

Disentangling coordination and alloy effects in transition metal nanoalloys from their electronic structure

L Zosiak, C. Goyhenex, R Kozubski, G. Treglia

Physical Review B: Condensed Matter and Materials Physics (1998-2015) 88:014205 (2013)

2012

Structure and properties of nanoscale materials: theory and atomistic computer simulation

C. Bichara, P. Marsal, C. Mottet, R. Pellenq, F. Ribeiro, A. Saul, G. Tréglia, H.C. Weissker

International Journal of Nanotechnology 9:576-604 (2012)10.1504/IJNT.2012.045335

Nanometric-size effect upon diffusion and reaction in semiconductors: experimental and theoretical investigations

A. Portavoce, Christophe Girardeaux, G. Tréglia, J. Bernardini, Dominique Mangelinck, L. Chow

Defect and Diffusion Forum 323-325:433-438 (2012)

Theoretical investigation of the influence of reaction and diffusion kinetics upon thin-film reactive diffusion

A. Portavoce, G. Treglia

Physical Review B: Condensed Matter and Materials Physics (1998-2015) 85:224101 (2012)

Theoretical investigation of the influence of reaction and diffusion kinetics upon thin-film reactive diffusion

A. Portavoce, G. Treglia

Physical Review B: Condensed Matter and Materials Physics (1998-2015) 85 (2012)10.1103/PhysRevB.85.224101

Nanometric-Size Effect upon Diffusion and Reaction in Semiconductors: Experimental and Theoretical Investigations

Alain Portavoce, Christophe Girardeaux, Guy Treglia, Jean Bernardini, Dominique Mangelinck, Lee Chow

Defect and Diffusion Forum 323-325:433-438 (2012)

Nanometric-Size Effect upon Diffusion and Reaction in Semiconductors: Experimental and Theoretical Investigations

Alain Portavoce, Christophe Girardeaux, Guy Treglia, Jean Bernardini, Dominique Mangelinck, Lee Chow

Defect and Diffusion Forum 323-325:433-438 (2012)10.4028/www.scientific.net/DDF.323-325.433

2011

Unified picture of d-band and core-level shifts in transition metal alloys

C. Goyhenex, G. Tréglia

Physical Review B: Condensed Matter and Materials Physics (1998-2015) 83:075101 (2011)

An atomistic modelling of the porosity impact on UO(2) matrix macroscopic properties

A. Jelea, M. Colbert, F. Ribeiro, G. Tréglia, R.J.M. Pellenq

Journal of Nuclear Materials 415:210-216 (2011)10.1016/j.jnucmat.2011.06.006

Ordering trends in transition metal alloys from tight-binding electronic structure calculations

J.H. Los, C. Mottet, G. Tréglia, C. Goyhenex

Physical Review B: Condensed Matter and Materials Physics (1998-2015) 84:180202 (R) (2011)

Theoretical and experimental evidences of sequential phase formation during subnanometric-thick film reactive diffusion

A. Portavoce, G. Tréglia, B. Lalmi, Christophe Girardeaux, Dominique Mangelinck, B. Aufray, J. Bernardini

Solid State Phenomena 172-174:633 (2011)

Theoretical and Experimental Evidences of Sequential Phase Formation during Sub-Nanometric-Thick Film Reactive Diffusion

Alain Portavoce, Guy Treglia, Boubekeur Lalmi, Christophe Girardeaux, Dominique Mangelinck, Bernard Aufray, Jean Bernardini

Solid State Phenomena 172-174:633-639 (2011)

Theoretical and Experimental Evidences of Sequential Phase Formation during Sub-Nanometric-Thick Film Reactive Diffusion

Alain Portavoce, Guy Treglia, Boubekeur Lalmi, Christophe Girardeaux, Dominique Mangelinck, Bernard Aufray, Jean Bernardini

Solid State Phenomena 172-174:633-639 (2011)10.4028/www.scientific.net/SSP.172-174.633

Surface segregation maps derived from tight-binding Ising model

J.-M. Roussel, B. Legrand, G. Tréglia

Solid State Phenomena 172-174:1008 (2011)

2010

Physical origin of thickness-controlled sequential phase formation during reactive diffusion: Atomistic modeling

A. Portavoce, G. Tréglia

Physical Review B: Condensed Matter and Materials Physics (1998-2015) 82 (2010)10.1103/PhysRevB.82.205431