International Chair : “ Materials Simulation & Engineering ”

Constantin Meis (1), Francis Arnaudeau (2), Hossein Shakourzadeh (2), Mauro Guglielminotti (2)

(1) National Institute for Nuclear Science and Technology, CEA Saclay, France(2) ALTAIR

• 5 Centres

• Grenoble

• Cadarache

• VALRHÔ• CESTA

• Le Ripault• VALDUC

Atomic Energy and Alternative EnergiesCommission (CEA)is a French Technological Research OrganizationA prominent player in the EuropeanResearch Area

National Institute for Nuclear Science and Technology (INSTN)Academic department of the CEA- Master degree courses- PhD studies- International Training

Energy

Defense

CEA main axis of Research

Fundamental research

Advanced Technologies

CEA main axis of Research

International Chair « Materials Simulation & Engineering »

Founding Institutions

• French Atomic Energy& Alternative Energies Commission (CEA)

• National Institute for NuclearScience & Technology (INSTN)

• University Paris Sud (Orsay)

• Versailles University (UVSQ)

• Association with KTH (Sweden) and Curtin University (Australia)

échelle macroscopique

échelle mésoscopique

échelle nanoscopique

(atomique)

10 ~100 atomes 103 à 109 atomes

milieu continu milieu continu

Calcul des structures,Thermodynamique…

Dynamique des dislocations

Space and Time scales and corresponding simulation methods

échelle microscopique

ensemble d’atomes

discrétisé par maillage

Objectives

The Materials Simulation & Engineering Chair, based on the competencies of the scientific committee in many scales of modelling and simulation , is constituted in order:

• To form and directA network of excellence, bringing together internationally recognized professors and researchers in all topics of modelling and simulation in the field of material science,as well as to promote interactionbetween industry and academic researchers in that area.

• To mount high level training courses in materials m ulti-scale modelling responding to the increasing needs of the academic researchers and industrial partners

• To provide expert adviceOn the choices, directions and possible risks associated with industrial projects related toproduction, processing and properties of innovative materials for advanced applications.

• Holder of the Chair : Professor Julian D. Gale , Curtin University, Australia.

Australian Research Council Professorial Research Fellow, specialist in modelling/simulation of materials with expertise including:Author of the codes: SIESTA, GULP

• Large-scale quantum mechanics for condensed phases, • Lattice Dynamics,• Molecular Dynamics, • Monte Carlo, • Kinetic Monte Carlo

• Founding Institutions• University of Versailles: Pr. Pierre Richard Dahoo• University Paris Sud: Pr. Eric Simoni• CEA - INSTN: Pr. Constantin Meis• KTH – Sweden: Pr. Bo Sundman

Dimensions

of

simulation

cell

Ab-intioMolecular Dynamics

KMC

Number of atomes

Massive parallel computers

Simulation tools from nanoscale to microscale

SIESTAGULP

• International Scientific Committee

• Françis Arnaudeau, ALTAIR Engineering, France. Finite elements, Mechanics, Fracture• Emilio Artacho, Cambridge, UK. Linear scaling DFT• Philippe Baranek, EDF, France. DFT, HF, Dielectric and Magnetic Materials• Stefano Baroni, Trieste University, Italy. DFT • Clotilde Berdin, University Paris Sud 11, France, Computational modelling in Mechanics of Materials• Elisabeth Bouchaud, CEA, France. Fracture of heterogeneous media. Vitreous materials• Vasily Bulatov, Lawrence Livermore, USA. Dislocations Dynamics• Pierre Calmon, CEA, France. CND modelling• Ying Chen, Tohoku University, Japan : DFT, MD, Force-fields• Louis René Corrales, University of Arizona, USA : DFT, MD, excited states, amorphous state• P.R. Dahoo, UVSQ, France, Modelling in applied Spectroscopy• Roberto Dovesi, Torino University, Italy. Periodic HF, DFT, MP2, Optical properties• Arnaud Etcheberry, UVSQ, France, Quantum Chemistry• Alfonse Finel, ONERA, France. Phase Field• David Lauvergnat, University Paris Sud 11, France. Quantum Dynamics• Jorge Linares, UVSQ, France, Applied MC Modelling• Constantin Meis, INSTN-CEA, France.MD, Force Fields, radiation effects• Bo Sundman, KTH, Sweden. Thermodynamics Modelling, Thermocalc• William J. Weber, Tennessee University, USA. DFT, MD, defects, radiation effects

Scientific and Industrial Partners

� CEA (Atomic Energy Commission) � EDF (French Electricity: Nuclear Energy, Solar, Fuel Cell, … ) Energy� EXTENDE CIVA (NDC) - CEA

� ONERA (Office National Etudes Recherches Aerospatiales) Transport

� ACCELRYS (DFT, LD, MD, MC, KMC, MesoDyn) San Diego, USA – London, UK � ACCESS (Phase Fields – Microstructure) Aachen, Germany� KTH - THERMOCALC (Thermodynamics – Phase Diagrams) Stockholm, Sweden� ALTAIR ENGINEERING (Mechanics, Finite Elements) Detroit, USA – Antony, France

• Chair Partners

� ACCELRYS Dr. Marc Meunier � ACCESS Pr. Markus Apel� ALTAIR ENGINEERING Dr. Francis Arnaudeau and Dr. Hossein Shakourzadeh� DRT CIVA Dr. Pierre Calmon � EXTENDE CIVA Dr. Philippe Dubois� EDF Dr. Philippe Baranek � ONERA Pr. Alfonse Finel � THERMOCALC - KTH Pr. Bo Sundman

• Educational

� International Schools (destined to PhD students, post-docs, engineers…) � Workshops and Specialized Conferences� Coupling with the Master MSE (Materials for Structures and Energy)

• Basic and Applied Research

Multi-scale Simulation and Modelling in Materials for applications in:� Energy : Nuclear, Solar, Fuel Cells, Hydrogen, Thermoelectricity, …� Transport and Advanced Applications

Aerospace, new electric cars, composite materials, super alloys, …

The Chair may allocate Research contracts according to criteria of excellencewithin research teams of the founding institutions in collaboration with the scientific and industrial partners.

Activities

Advanced level International Schools (PhD students, Post-Docs, Engineers,…)

- Fundamentals of Thermodynamic Modelling of Materials (July 2012 and 2013)Supported by ACCELRYS, ACCESS, EDF, ONERA, KTH, CEA, Curtin University

- Modelling and Experiment in Structural NMR (October 2012)Supported by ACCELRYS, KTH, CEA, Curtin, Versailles and Paris Sud Universities

- Modelling & Simulation of Corrosion Mechanisms (December 2012)Supported by EDF, ACCELRYS, KTH, Curtin University

- Computational Mechanics of Materials and Damage (No vember 2013)Supported by ALTAIR Engineering, EDF, CEA, Versailles and Paris Sud Universities

� From mechanical behavior to fracture assessments S. LECLERCQ , EDF, France� Introduction to multi-scale modelling in mechanics of materials B. MARINI, CEA-Saclay, France� Basic principles of continuum mechanics G. CAILLETAUD, Mines ParisTech, France� Introduction to finite elements method (Static) O. FANDEUR, CEA-Saclay, France� Introduction to finite elements method (Dynamic) F. ARNAUDEAU, ALTAIR ENGINEERING � Behaviour laws F. ARNAUDEAU, ALTAIR ENGINEERING� Micro mechanics approach of damage T. PARDOEN Université Catholique de Louvain, Belgium� Introduction to Fracture Mechanics K. WALLIN, VTT, Technical Research Centre, Finland� Advanced computational Fracture Mechanics S. MARIE, CEA-Saclay, France� Computational methods for damage and fracture R.H.J. PEERLINGS, Eindhoven University, Netherlands.� Advanced computational methods in non-linear mechanics P. VERPEAUX, CEA-Saclay, France� Dislocation Dynamics G.MONNET, EDF, & L. DUPUY, CEA-Saclay, France� Crystalline laws G.MONNET, EDF & L. VINCENT, CEA-Saclay, France� Introduction to the polar method for plane anisotropy P.VANNUCCI, Université de Versailles,France� Homogenization - Microstructure C.BERDIN, Université Paris Sud 11, Orsay, France� Future trends G.PERRIN, AREVA, France

Computer Sessions with Practical Training using rel evant softwares:

• Finite elements method (Static) - CASTEMC. BERDIN (Paris Sud), S.PASCAL & B.TANGUY CEA-Saclay.

• Finite elements method (Dynamic) - RADIOSSB. ROYER & M. HERVE ALTAIR ENGINEERING.

• Fracture Mechanics - CASTEMC. BERDIN (Paris Sud), S.PASCAL& B.TANGUY CEA-Saclay.

• Dislocation Dynamics – MICROMEGAS/NUMODISL. DUPUY, CEA-Saclay & G.MONNET, EDF

Within this scope, ALTAIR Engineering play a key role in the development of the training and research program of the MSE Chair contributing substantially in:

� High scientific level specialized International Schools,

� Master degree on Materials Science for Structures and Energy which is jointly organized by the University Paris Saclay (UPS) and the National Institute for Nuclear Science and Technology, CEA.

� Future common research programs with the CEA, Paris Sud and Versailles Universities

ALTAIR Engineering is an outstanding Industrial Partner and among the most important scientific contributors in the development of the “Materials Simulation & Engineering “ Chair on the Saclay plateau.